diff --git a/test_code/generate/README b/test_code/generate/README new file mode 100644 index 0000000..8d0100e --- /dev/null +++ b/test_code/generate/README @@ -0,0 +1,7 @@ +* Setting + - Set save_to_pickle (True/False) in [input.yaml] file + - Set save_directory (default: data/) in [input.yaml] file + - command "python run.py" +* Output + If code runs correctly, show "COMPLET" message + If created data file has wrong value, show "ERROR" message diff --git a/test_code/generate/input.yaml b/test_code/generate/input.yaml new file mode 100644 index 0000000..be40d25 --- /dev/null +++ b/test_code/generate/input.yaml @@ -0,0 +1,50 @@ +generate_features: true +preprocess: false +train_model: false +atom_types: + - Si + - O + +symmetry_function: + params: + Si: params_Si + O: params_O + valid_rate: 0.1 + remain_pickle: True + compress_outcar: False + save_to_pickle: False + save_directory: data + +neural_network: + pca: true + pca_whiten: true + weight_initializer: + type: he normal + save_criteria: [] + batch_size: 20 + continue: false + double_precision: true + energy_coeff: 1.0 + force_coeff: 0.1 + full_batch: false + cache: false + learning_rate: 0.0001 + loss_scale: 1.0 + acti_func: tanh + method: Adam + nodes: 30-30 + optimizer: {} + print_structure_rmse: true + regularization: + type: l2 + params: + coeff: 1.0e-8 + save_interval: 200 + show_interval: 200 + test: false + total_iteration: 50000 + train: true + use_force: true + use_stress: true + intra_op_parallelism_threads: 20 + inter_op_parallelism_threads: 2 diff --git a/test_code/generate/params_O b/test_code/generate/params_O new file mode 100644 index 0000000..574dd86 --- /dev/null +++ b/test_code/generate/params_O @@ -0,0 +1,70 @@ +2 1 0 6.0 0.003214 0.0 0.0 +2 1 0 6.0 0.035711 0.0 0.0 +2 1 0 6.0 0.071421 0.0 0.0 +2 1 0 6.0 0.124987 0.0 0.0 +2 1 0 6.0 0.214264 0.0 0.0 +2 1 0 6.0 0.357106 0.0 0.0 +2 1 0 6.0 0.714213 0.0 0.0 +2 1 0 6.0 1.428426 0.0 0.0 +2 2 0 6.0 0.003214 0.0 0.0 +2 2 0 6.0 0.035711 0.0 0.0 +2 2 0 6.0 0.071421 0.0 0.0 +2 2 0 6.0 0.124987 0.0 0.0 +2 2 0 6.0 0.214264 0.0 0.0 +2 2 0 6.0 0.357106 0.0 0.0 +2 2 0 6.0 0.714213 0.0 0.0 +2 2 0 6.0 1.428426 0.0 0.0 +4 1 1 6.0 0.000357 1.0 -1.0 +4 1 1 6.0 0.028569 1.0 -1.0 +4 1 1 6.0 0.089277 1.0 -1.0 +4 1 1 6.0 0.000357 2.0 -1.0 +4 1 1 6.0 0.028569 2.0 -1.0 +4 1 1 6.0 0.089277 2.0 -1.0 +4 1 1 6.0 0.000357 4.0 -1.0 +4 1 1 6.0 0.028569 4.0 -1.0 +4 1 1 6.0 0.089277 4.0 -1.0 +4 1 1 6.0 0.000357 1.0 1.0 +4 1 1 6.0 0.028569 1.0 1.0 +4 1 1 6.0 0.089277 1.0 1.0 +4 1 1 6.0 0.000357 2.0 1.0 +4 1 1 6.0 0.028569 2.0 1.0 +4 1 1 6.0 0.089277 2.0 1.0 +4 1 1 6.0 0.000357 4.0 1.0 +4 1 1 6.0 0.028569 4.0 1.0 +4 1 1 6.0 0.089277 4.0 1.0 +4 1 2 6.0 0.000357 1.0 -1.0 +4 1 2 6.0 0.028569 1.0 -1.0 +4 1 2 6.0 0.089277 1.0 -1.0 +4 1 2 6.0 0.000357 2.0 -1.0 +4 1 2 6.0 0.028569 2.0 -1.0 +4 1 2 6.0 0.089277 2.0 -1.0 +4 1 2 6.0 0.000357 4.0 -1.0 +4 1 2 6.0 0.028569 4.0 -1.0 +4 1 2 6.0 0.089277 4.0 -1.0 +4 1 2 6.0 0.000357 1.0 1.0 +4 1 2 6.0 0.028569 1.0 1.0 +4 1 2 6.0 0.089277 1.0 1.0 +4 1 2 6.0 0.000357 2.0 1.0 +4 1 2 6.0 0.028569 2.0 1.0 +4 1 2 6.0 0.089277 2.0 1.0 +4 1 2 6.0 0.000357 4.0 1.0 +4 1 2 6.0 0.028569 4.0 1.0 +4 1 2 6.0 0.089277 4.0 1.0 +4 2 2 6.0 0.000357 1.0 -1.0 +4 2 2 6.0 0.028569 1.0 -1.0 +4 2 2 6.0 0.089277 1.0 -1.0 +4 2 2 6.0 0.000357 2.0 -1.0 +4 2 2 6.0 0.028569 2.0 -1.0 +4 2 2 6.0 0.089277 2.0 -1.0 +4 2 2 6.0 0.000357 4.0 -1.0 +4 2 2 6.0 0.028569 4.0 -1.0 +4 2 2 6.0 0.089277 4.0 -1.0 +4 2 2 6.0 0.000357 1.0 1.0 +4 2 2 6.0 0.028569 1.0 1.0 +4 2 2 6.0 0.089277 1.0 1.0 +4 2 2 6.0 0.000357 2.0 1.0 +4 2 2 6.0 0.028569 2.0 1.0 +4 2 2 6.0 0.089277 2.0 1.0 +4 2 2 6.0 0.000357 4.0 1.0 +4 2 2 6.0 0.028569 4.0 1.0 +4 2 2 6.0 0.089277 4.0 1.0 diff --git a/test_code/generate/params_Si b/test_code/generate/params_Si new file mode 100644 index 0000000..574dd86 --- /dev/null +++ b/test_code/generate/params_Si @@ -0,0 +1,70 @@ +2 1 0 6.0 0.003214 0.0 0.0 +2 1 0 6.0 0.035711 0.0 0.0 +2 1 0 6.0 0.071421 0.0 0.0 +2 1 0 6.0 0.124987 0.0 0.0 +2 1 0 6.0 0.214264 0.0 0.0 +2 1 0 6.0 0.357106 0.0 0.0 +2 1 0 6.0 0.714213 0.0 0.0 +2 1 0 6.0 1.428426 0.0 0.0 +2 2 0 6.0 0.003214 0.0 0.0 +2 2 0 6.0 0.035711 0.0 0.0 +2 2 0 6.0 0.071421 0.0 0.0 +2 2 0 6.0 0.124987 0.0 0.0 +2 2 0 6.0 0.214264 0.0 0.0 +2 2 0 6.0 0.357106 0.0 0.0 +2 2 0 6.0 0.714213 0.0 0.0 +2 2 0 6.0 1.428426 0.0 0.0 +4 1 1 6.0 0.000357 1.0 -1.0 +4 1 1 6.0 0.028569 1.0 -1.0 +4 1 1 6.0 0.089277 1.0 -1.0 +4 1 1 6.0 0.000357 2.0 -1.0 +4 1 1 6.0 0.028569 2.0 -1.0 +4 1 1 6.0 0.089277 2.0 -1.0 +4 1 1 6.0 0.000357 4.0 -1.0 +4 1 1 6.0 0.028569 4.0 -1.0 +4 1 1 6.0 0.089277 4.0 -1.0 +4 1 1 6.0 0.000357 1.0 1.0 +4 1 1 6.0 0.028569 1.0 1.0 +4 1 1 6.0 0.089277 1.0 1.0 +4 1 1 6.0 0.000357 2.0 1.0 +4 1 1 6.0 0.028569 2.0 1.0 +4 1 1 6.0 0.089277 2.0 1.0 +4 1 1 6.0 0.000357 4.0 1.0 +4 1 1 6.0 0.028569 4.0 1.0 +4 1 1 6.0 0.089277 4.0 1.0 +4 1 2 6.0 0.000357 1.0 -1.0 +4 1 2 6.0 0.028569 1.0 -1.0 +4 1 2 6.0 0.089277 1.0 -1.0 +4 1 2 6.0 0.000357 2.0 -1.0 +4 1 2 6.0 0.028569 2.0 -1.0 +4 1 2 6.0 0.089277 2.0 -1.0 +4 1 2 6.0 0.000357 4.0 -1.0 +4 1 2 6.0 0.028569 4.0 -1.0 +4 1 2 6.0 0.089277 4.0 -1.0 +4 1 2 6.0 0.000357 1.0 1.0 +4 1 2 6.0 0.028569 1.0 1.0 +4 1 2 6.0 0.089277 1.0 1.0 +4 1 2 6.0 0.000357 2.0 1.0 +4 1 2 6.0 0.028569 2.0 1.0 +4 1 2 6.0 0.089277 2.0 1.0 +4 1 2 6.0 0.000357 4.0 1.0 +4 1 2 6.0 0.028569 4.0 1.0 +4 1 2 6.0 0.089277 4.0 1.0 +4 2 2 6.0 0.000357 1.0 -1.0 +4 2 2 6.0 0.028569 1.0 -1.0 +4 2 2 6.0 0.089277 1.0 -1.0 +4 2 2 6.0 0.000357 2.0 -1.0 +4 2 2 6.0 0.028569 2.0 -1.0 +4 2 2 6.0 0.089277 2.0 -1.0 +4 2 2 6.0 0.000357 4.0 -1.0 +4 2 2 6.0 0.028569 4.0 -1.0 +4 2 2 6.0 0.089277 4.0 -1.0 +4 2 2 6.0 0.000357 1.0 1.0 +4 2 2 6.0 0.028569 1.0 1.0 +4 2 2 6.0 0.089277 1.0 1.0 +4 2 2 6.0 0.000357 2.0 1.0 +4 2 2 6.0 0.028569 2.0 1.0 +4 2 2 6.0 0.089277 2.0 1.0 +4 2 2 6.0 0.000357 4.0 1.0 +4 2 2 6.0 0.028569 4.0 1.0 +4 2 2 6.0 0.089277 4.0 1.0 diff --git a/test_code/generate/run.py b/test_code/generate/run.py new file mode 100644 index 0000000..c309838 --- /dev/null +++ b/test_code/generate/run.py @@ -0,0 +1,61 @@ +import sys +sys.path.append('../../') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function + +# 1. Make data files +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +print("Making data files...") +descriptor.generate() +print("Done!") + +# 2. Check if values are same as SIMPLE-NN ver.1 +import pickle +import torch + +f=open('../test_data/SiO2/data1.pickle', 'rb') +d1=pickle.load(f) +f.close() + +DIR = descriptor.inputs['save_directory'] +if descriptor.inputs['save_to_pickle'] == True: + f=open(DIR+'/data1.pickle', 'rb') + d2=pickle.load(f) + f.close() +else: + d2=torch.load(DIR+'/data1.pt') + +err_key = 0 + +def comp(d1, d2): + if type(d1) == dict: + for key in d1.keys(): + comp(d1[key], d2[key]) + elif type(d1) == int or type(d1) == float or type(d1) == str: + if d1 != d2: + err_key = 1 + else: + comp_list(d1, d2) + +def comp_list(l1, l2): + try: # if l1 is list, numpy array type + len(l1) + for i in range(len(l1)): + comp_list(l1[i], l2[i]) + except: # if l1 is single value + if l1 != l2: + err_key = 1 + +print("\nChecking data file values...") + +comp(d1, d2) + +if err_key == 0: + print("COMPLET: generate data Ok!") +else: + print("ERROR: Wrong value in data file") diff --git a/test_code/generate/str_list b/test_code/generate/str_list new file mode 100644 index 0000000..def3a5d --- /dev/null +++ b/test_code/generate/str_list @@ -0,0 +1 @@ +../test_data/SiO2/OUTCAR_comp :30:10 diff --git a/test_code/generate/test_function/README b/test_code/generate/test_function/README new file mode 100644 index 0000000..8622e16 --- /dev/null +++ b/test_code/generate/test_function/README @@ -0,0 +1,53 @@ +1. parsing_symf_params.py : test _parsing_symf_params() +*Setting + input.yaml : match [symmetry_function][params] files to [atom_types] + params_XX : prepare for all atom_types +*Output + - Check if all atom_types in symf_params_set keys + - Check if ['i', 'total', 'num', 'd'] keys are in all atom types + - Check if ['num'] value is matched with symmetry function numbers in params_XX + - If value in ['i'], ['d'] or ['total'] is not mathed with params_XX value, show mismatch index in screen + Else, "ok" sign in screen + +2. get_structure_info.py : test _get_structure_info() +*Setting + set OUTCAR file path in "FILE" variable in [_get_structure_info.py] in line 22 +*Ouput + - Check if "atom_num" is total atom number + - Check "type_num" has correct element types and atom number for each elements + - Check if atom_type_idx has correct values + - Check "type_atom_idx" has correct atom index + - Check lattice parameter + - Check Cartesian coordination in "cart" (first 5, last 5 coordination) + - Check Fractional coordination in "scale" (first 5, last 5 coordination) + +3. init_result.py : test _init_result() +*Setting + set OUTCAR file path in "FILE" variable in [_init_result.py] in line 23 + set example "structure_tags", "structure_weights", "idx" in line 31~33 +*Output + - Chcek if 'x', 'dx', 'da', 'params' is empty dictionary + - Check if 'N' has correct element types and atom number for each elements + - Check if 'tot_num' has total atom number + - Check if 'struct_type', 'struct_weight' has correct tag, weight with correspond to idx + - Check if 'atom_idx' set correctly + +4. init_sf_variables.py : test _init_sf_variables() +*Setting + set OUTCAR file path in "FILE" variable in [_init_sf_variables.py] in line 25 +*Output + - Check if "jtem" atom number is correct + - Check if "jtem" atom idx is correct + - Check if 'x', 'dx', 'da' is initialze to 0 + +5. set_result.py : test _set_result() +*Setting + set OUTCAR file path in "FILE" variable in [_init_sf_variables.py] in line 33 +*Output + - Check if 'N', 'tot_num', 'struct_type', 'struct_weight' is identical to test3 results + - Check if 'x', 'dx', 'da' has available values (didn't check if has identical values) + - Check if 'E', 'F', 'S' value extract correctly + +6. datagenerator.py : test datagenerator() in util/ +*Output + diff --git a/test_code/generate/test_function/datagenerator.py b/test_code/generate/test_function/datagenerator.py new file mode 100644 index 0000000..14fcb7d --- /dev/null +++ b/test_code/generate/test_function/datagenerator.py @@ -0,0 +1,144 @@ +import sys +import os +sys.path.append('../../../') + +#DataGenerator.py -> datagenerator.py in utils +#DataGenerator Class -> Datagenerator + + +import warnings +warnings.simplefilter(action='ignore', category=FutureWarning) + + +#os.system('python libsymf_builder.py') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function +from simple_nn_v2.utils.datagenerator import Data_generator + +os.system('rm -r ./data') + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object + +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() +try: + print('Checking parameters to use') + print('INPUTS') + for key in descriptor.inputs.keys(): + print('{0} :'.format(key) ,descriptor.inputs[key]) + print('') + print('STRUCTURE_LIST : ',descriptor.structure_list) + print('PICKLE_LIST :',descriptor.pickle_list) + print('Checking parameters DONE') + print('') +except: + print('!!! Error occured during checking parameters') + +try: + print('Datagenerator.__init__() test') + data_gen = Data_generator(descriptor.inputs, model.logfile, descriptor.structure_list, descriptor.pickle_list) + print('inputs : ', data_gen.inputs) + print('structure_list : ', data_gen.structure_list) + print('pickle_list : ', data_gen.pickle_list) + print('data_dir : ', data_gen.data_dir) + print('_is_pickle_list_open : ', data_gen._is_pickle_list_open) + print('_data_idx : ', data_gen._data_idx) + print('parent : ', data_gen.parent) + print('Datagenerator.__init__() OK') + print('') +except: + print('!! Error occured in Datagenerator.__init__()') + print('') + +try: + print('Datagenerator.parse_structure_list() test') + structures, structure_tag_idx, structure_tags, structure_weights = data_gen.parse_structure_list() + print('structures :',structures) + print('structure_tag_idx :',structure_tag_idx) + print('structure_tags :',structure_tags) + print('structure_weights :',structure_weights) + print('Datagenerator.parse_structure_list() OK') + print('') +except: + print('!! Error occured in Datagenerator.parse_strucrue_list()') + print('') + + + +try: + print('Datagenerator._get_tag_and_weight() test') + test_text = ['OUTCAR1','OUTCAR2:3','OUTCAR3 : 3'] + for text in test_text: + print('Main text : '+text) + tag , weight = data_gen._get_tag_and_weight(text) + print('Tag : '+tag) + print('Weight : ',weight) + print('') + print('Datagenerator._get_tag_and_weight() OK') + print('') +except: + print('!! Error occured in Datagenerator._get_tang_and_weight()') + print('') + + +try: + print('Datagenerator.load_snapshots() test') + test_struct = [['../../test_data/GST/OUTCAR_1', '::3'], ['../../test_data/GST/OUTCAR_2', '::'], ['../../test_data/GST/OUTCAR_3', '::']] + ### utils.compress_outcar NOT working !!! + ### ase.__version__ : '3.21.1' + ### ase.io.PareseError : Did not find required key "species" in parsed header result + data_gen.inputs['compress_outcar'] = False + if data_gen.inputs['compress_outcar']: print('Generating ./tmp_comp_OUTCAR') + for item in test_struct: + print('Main structure : ',item) + snapshot = data_gen.load_snapshots(item) + print('Snapshot : ',snapshot) + print('') + print('Datagenerator.load_snapshots() OK') + print('') +except: + print('!! Error occured in Datagenerator.load_snampshots()') + print('') + + +try: + print('Datagenerator.save_to_pickle() test') + data = {'TMP':2 , 'DATA':5} + tag_idx = 1 + print('Test dictrionary data ',data) + print('Tag_index ',tag_idx) + tmp_filename = data_gen.save_to_datafile(data, tag_idx) + print('Tmp_filename :',tmp_filename) + print('Datagenerator.save_to_pickle() OK') + print('') +except: + print('!! Error occured in Datagenerator.save_to_pickle()') + print('') + + + +try: ### Something strange for exising data.. + print('Datagenerator._check_exist_data() test') + os.system('rm -r ./data') + print('Test save_dir = ./data') + print('Before _data_idx : ',data_gen._data_idx) + data_gen.save_to_datafile(data,tag_idx) + print('Afert _data_idx (nonexist path) :',data_gen._data_idx) + os.system('touch ./data/data1.pt ./data/data2.pt ./data/data3.pt ./data/data4.pt') + os.system('touch ./data/data5.pt ./data/data6.pt ./data/data7.pt ./data/data8.pt') + print('8 Files in ./data') + os.system('ls ./data') + data_gen.save_to_datafile(data,tag_idx) + print('Afert _data_idx (exist path):',data_gen._data_idx) + os.system('rm -r ./data') + print('Datagenerator._check_exist_data() OK') + print('') +except: + print('!! Error occured in Datagenerator._check_exist_data()') + os.system('rm -r ./data') + print('') + diff --git a/test_code/generate/test_function/get_structure_info.py b/test_code/generate/test_function/get_structure_info.py new file mode 100644 index 0000000..ef547c6 --- /dev/null +++ b/test_code/generate/test_function/get_structure_info.py @@ -0,0 +1,87 @@ +import sys +sys.path.append('../../../') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object + +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +""" Previous setting before test code + + 1. load snapshot from FILE + +""" +from ase import io +########## Set This Variable ########### +FILE = '../../test_data/SiO2/OUTCAR_comp' +######################################## +snapshots = io.read(FILE, index='::', format='vasp-out', force_consistent=True) +snapshot = snapshots[0] + +""" Main test code + + Test _get_structure_info() + 1. check if "atom_num" is total atom number + 2. check "type_num" has correct element types and atom number for each elements + 3. check if atom_type_idx has correct values + 4. check "type_atom_idx" has correct atom index + 5. check lattice parameter + 6. check Cartesian coordination in "cart" (first 5, last 5 coordination) + 7. check Fractional coordination in "scale" (first 5, last 5 coordination) + +""" +import numpy as np +atom_num, atom_type_idx, type_num, type_atom_idx, cart, scale, cell = \ + descriptor._get_structure_info(snapshot) +cart_comp=np.copy(snapshot.get_positions(wrap=True), order='C') +scale_comp = np.copy(snapshot.get_scaled_positions(), order='C') +cell_comp = np.copy(snapshot.cell, order='C') + +print('1. check if "atom_num" is total atom number') +print('atom num: %s\n'%atom_num) + +print('2. check "type_num" has correct element types and atom number for each elements') +print('type_num: %s\n'%type_num) + +print('3. check if "atom_type_idx" is total atom number') +print('atom_type_idx: %s\n'%atom_type_idx) + +print('4. check if "type_atom_idx" is total atom number') +print('type_atom_idx: %s\n'%type_atom_idx) + +print('5. check lattice parameter') +print('Lattice parameter') +for i in range(3): + print(cell[i][0], cell[i][1], cell[i][2]) + for j in range(3): + if cell[i][j] != cell_comp[i][j]: + print("%s, %s index lattice parameter has wrong values"%(i, j)) + +print('\n6. check Cartesian coordination in "cart" (first 5, last 5 coordination)') +print('Cartesian coordination') +for i in range(len(cart)): + if i <5 or i>=len(cart)-5: + print cart[i][0], cart[i][1], cart[i][2] + if i == 5: + print('...') + for j in range(3): + if cart[i][j] != cart_comp[i][j]: + print("%s th atom's %s th cartesian coordination has wrong values"%(i+1, j)) + +print('\n7. check Fractional coordination in "cart_p" (first 5, last 5 coordination)') +print('Fractional coordination') +for i in range(len(scale)): + if i <5 or i>=len(scale)-5: + print scale[i][0], scale[i][1], scale[i][2] + if i == 5: + print('...') + for j in range(3): + if scale[i][j] != scale_comp[i][j]: + print("%s th atom's %s th fractional coordination has wrong values"%(i+1, j)) + diff --git a/test_code/generate/test_function/init_result.py b/test_code/generate/test_function/init_result.py new file mode 100644 index 0000000..1bf2b6d --- /dev/null +++ b/test_code/generate/test_function/init_result.py @@ -0,0 +1,71 @@ +import sys +sys.path.append('../../../') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +""" Previous setting before test code + +1. load snapshot from FILE +2. extract type_num, atom_idx from _get_structure_info() +3. set example structure_tags, structure_weights, idx + +""" +# 1. load snapshot +from ase import io +FILE = '../../test_data/SiO2/OUTCAR_comp' +snapshots = io.read(FILE, index=':2:', format='vasp-out') +snapshot = snapshots[0] + +# 2. extract from _get_structure_info() +atom_num, atom_type_idx, type_num, type_atom_idx, cart, scale, cell = descriptor._get_structure_info(snapshot) + +# 3. set example variables +structure_tags = ['None', 'Data1', 'Data2', 'Data3'] +structure_weights = [1, 1, 3, 3] +idx=2 + +""" Main test code + + Test _init_result() + 1. chcek if 'x', 'dx', 'da', 'params' is empty dictionary + 2. check if 'N' has correct element types and atom number for each elements + 3. check if 'tot_num' has total atom number + 4. check if 'struct_type', 'struct_weight' has correct tag, weight with correspond to idx + 5. check if 'atom_idx' set correctly + +""" +result = descriptor._init_result(type_num, structure_tags, structure_weights, idx, atom_type_idx) + +print("1. chcek if 'x', 'dx', 'da', 'params' is empty dictionary") +print 'x: ',result['x'] +print 'dx: ', result['dx'] +print 'da: ', result['da'] +print 'params: ', result['params'] + +print("\n2. check if 'N' has correct element types and atom number for each elements") +print 'N: ', result['N'] + +print("\n3. check if 'tot_num' has total atom number") +print 'tot_num: ', result['tot_num'] +#print 'partition: ', result['partition'] + +print("\n4. check if 'struct_type', 'struct_weight' has correct tag, weight with correspond to idx (we set in previous setting # 3)") +print'For structure tag: ', structure_tags, ', structure weights: ', structure_weights, ', index: %s'%idx +print 'struct_type: ', result['struct_type'] +print 'struct_weight: ', result['struct_weight'] + +print("\n5. check if 'atom_idx' set correctly") +prev=0 +end=0 +for elem in result['N']: + end += result['N'][elem] + print 'result["N"][%s] atom_idx: '%elem, result['atom_idx'][prev:end], len(result['atom_idx'][prev:end]) + prev += result['N'][elem] diff --git a/test_code/generate/test_function/init_sf_variables.py b/test_code/generate/test_function/init_sf_variables.py new file mode 100644 index 0000000..4928885 --- /dev/null +++ b/test_code/generate/test_function/init_sf_variables.py @@ -0,0 +1,79 @@ +import sys +sys.path.append('../../../') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object + +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +""" Previous setting before test code + + 1. parsing params_XX + 2. load snapshot from FILE + 3. extract type_idx, atom_num from _get_structure_info() + +""" +symf_params_set = descriptor._parsing_symf_params() + +from ase import io +FILE = '../../test_data/SiO2/OUTCAR_comp' +snapshots = io.read(FILE, index=':2:', format='vasp-out') +snapshot = snapshots[0] +structure_tags = ['Data1', 'Data2', 'Data3'] +structure_weights = [1, 3, 3] +atom_num, atom_type_idx, type_num, type_atom_idx, cart, scale, cell = descriptor._get_structure_info(snapshot) + + +""" Main test code + + Test _init_sf_variables() + 1. check if "jtem" atom number is correct + 2. check if "jtem" atom idx is correct + 3. check if 'x', 'dx', 'da' is initialze to 0 + +""" +jtem = 'Si' +cal_atom_idx, cal_atom_num, x, dx, da = descriptor._init_sf_variables(type_atom_idx, jtem, symf_params_set, atom_num, mpi_range = None ) + +print('1. check if "jtem" atom number is correct') +print 'cal_num: ', cal_atom_num + +print('\n2. check if "%s" atom idx is correct)'%jtem) +print('cal_atom_idx: '), +for i in range(cal_atom_num): + print(cal_atom_idx[i]), +print + +print("\n3. check if 'x', 'dx', 'da' is initialze to 0") +x_e = False +dx_e = False +da_e = False +for i in range(len(x)): + for j in range(len(x[i])): + if x[i][j] != 0: + x_e = True + print("%sth atom's %sth x value initialize not correctly"%(i+1, j+1)) +if not x_e: + print"x initialize ok" + +for i in range(len(dx)): + for j in range(len(dx[i])): + if dx[i][j] != 0: + dx_e = True + print("%sth atom's %sth dx value initialize not correctly"%(i+1, j+1)) +if not dx_e: + print"dx initialize ok" + +for i in range(len(da)): + for j in range(len(da[i])): + if da[i][j] != 0: + da_e = True + print("%sth atom's %sth da value initialize not correctly"%(i+1, j+1)) +if not da_e: + print"da initialize ok" diff --git a/test_code/generate/test_function/input.yaml b/test_code/generate/test_function/input.yaml new file mode 100644 index 0000000..136fb09 --- /dev/null +++ b/test_code/generate/test_function/input.yaml @@ -0,0 +1,50 @@ +generate_features: true +preprocess: false +train_model: false +atom_types: + - Si + - O + +symmetry_function: + params: + Si: params_Si + O: params_O + valid_rate: 0.1 + remain_pickle: True + compress_outcar: True + save_to_pickle: False + save_directory: data + +neural_network: + pca: true + pca_whiten: true + weight_initializer: + type: he normal + save_criteria: [] + batch_size: 20 + continue: false + double_precision: true + energy_coeff: 1.0 + force_coeff: 0.1 + full_batch: false + cache: false + learning_rate: 0.0001 + loss_scale: 1.0 + acti_func: tanh + method: Adam + nodes: 30-30 + optimizer: {} + print_structure_rmse: true + regularization: + type: l2 + params: + coeff: 1.0e-8 + save_interval: 200 + show_interval: 200 + test: false + total_iteration: 50000 + train: true + use_force: true + use_stress: true + intra_op_parallelism_threads: 20 + inter_op_parallelism_threads: 2 diff --git a/test_code/generate/test_function/params_O b/test_code/generate/test_function/params_O new file mode 100644 index 0000000..574dd86 --- /dev/null +++ b/test_code/generate/test_function/params_O @@ -0,0 +1,70 @@ +2 1 0 6.0 0.003214 0.0 0.0 +2 1 0 6.0 0.035711 0.0 0.0 +2 1 0 6.0 0.071421 0.0 0.0 +2 1 0 6.0 0.124987 0.0 0.0 +2 1 0 6.0 0.214264 0.0 0.0 +2 1 0 6.0 0.357106 0.0 0.0 +2 1 0 6.0 0.714213 0.0 0.0 +2 1 0 6.0 1.428426 0.0 0.0 +2 2 0 6.0 0.003214 0.0 0.0 +2 2 0 6.0 0.035711 0.0 0.0 +2 2 0 6.0 0.071421 0.0 0.0 +2 2 0 6.0 0.124987 0.0 0.0 +2 2 0 6.0 0.214264 0.0 0.0 +2 2 0 6.0 0.357106 0.0 0.0 +2 2 0 6.0 0.714213 0.0 0.0 +2 2 0 6.0 1.428426 0.0 0.0 +4 1 1 6.0 0.000357 1.0 -1.0 +4 1 1 6.0 0.028569 1.0 -1.0 +4 1 1 6.0 0.089277 1.0 -1.0 +4 1 1 6.0 0.000357 2.0 -1.0 +4 1 1 6.0 0.028569 2.0 -1.0 +4 1 1 6.0 0.089277 2.0 -1.0 +4 1 1 6.0 0.000357 4.0 -1.0 +4 1 1 6.0 0.028569 4.0 -1.0 +4 1 1 6.0 0.089277 4.0 -1.0 +4 1 1 6.0 0.000357 1.0 1.0 +4 1 1 6.0 0.028569 1.0 1.0 +4 1 1 6.0 0.089277 1.0 1.0 +4 1 1 6.0 0.000357 2.0 1.0 +4 1 1 6.0 0.028569 2.0 1.0 +4 1 1 6.0 0.089277 2.0 1.0 +4 1 1 6.0 0.000357 4.0 1.0 +4 1 1 6.0 0.028569 4.0 1.0 +4 1 1 6.0 0.089277 4.0 1.0 +4 1 2 6.0 0.000357 1.0 -1.0 +4 1 2 6.0 0.028569 1.0 -1.0 +4 1 2 6.0 0.089277 1.0 -1.0 +4 1 2 6.0 0.000357 2.0 -1.0 +4 1 2 6.0 0.028569 2.0 -1.0 +4 1 2 6.0 0.089277 2.0 -1.0 +4 1 2 6.0 0.000357 4.0 -1.0 +4 1 2 6.0 0.028569 4.0 -1.0 +4 1 2 6.0 0.089277 4.0 -1.0 +4 1 2 6.0 0.000357 1.0 1.0 +4 1 2 6.0 0.028569 1.0 1.0 +4 1 2 6.0 0.089277 1.0 1.0 +4 1 2 6.0 0.000357 2.0 1.0 +4 1 2 6.0 0.028569 2.0 1.0 +4 1 2 6.0 0.089277 2.0 1.0 +4 1 2 6.0 0.000357 4.0 1.0 +4 1 2 6.0 0.028569 4.0 1.0 +4 1 2 6.0 0.089277 4.0 1.0 +4 2 2 6.0 0.000357 1.0 -1.0 +4 2 2 6.0 0.028569 1.0 -1.0 +4 2 2 6.0 0.089277 1.0 -1.0 +4 2 2 6.0 0.000357 2.0 -1.0 +4 2 2 6.0 0.028569 2.0 -1.0 +4 2 2 6.0 0.089277 2.0 -1.0 +4 2 2 6.0 0.000357 4.0 -1.0 +4 2 2 6.0 0.028569 4.0 -1.0 +4 2 2 6.0 0.089277 4.0 -1.0 +4 2 2 6.0 0.000357 1.0 1.0 +4 2 2 6.0 0.028569 1.0 1.0 +4 2 2 6.0 0.089277 1.0 1.0 +4 2 2 6.0 0.000357 2.0 1.0 +4 2 2 6.0 0.028569 2.0 1.0 +4 2 2 6.0 0.089277 2.0 1.0 +4 2 2 6.0 0.000357 4.0 1.0 +4 2 2 6.0 0.028569 4.0 1.0 +4 2 2 6.0 0.089277 4.0 1.0 diff --git a/test_code/generate/test_function/params_Si b/test_code/generate/test_function/params_Si new file mode 100644 index 0000000..574dd86 --- /dev/null +++ b/test_code/generate/test_function/params_Si @@ -0,0 +1,70 @@ +2 1 0 6.0 0.003214 0.0 0.0 +2 1 0 6.0 0.035711 0.0 0.0 +2 1 0 6.0 0.071421 0.0 0.0 +2 1 0 6.0 0.124987 0.0 0.0 +2 1 0 6.0 0.214264 0.0 0.0 +2 1 0 6.0 0.357106 0.0 0.0 +2 1 0 6.0 0.714213 0.0 0.0 +2 1 0 6.0 1.428426 0.0 0.0 +2 2 0 6.0 0.003214 0.0 0.0 +2 2 0 6.0 0.035711 0.0 0.0 +2 2 0 6.0 0.071421 0.0 0.0 +2 2 0 6.0 0.124987 0.0 0.0 +2 2 0 6.0 0.214264 0.0 0.0 +2 2 0 6.0 0.357106 0.0 0.0 +2 2 0 6.0 0.714213 0.0 0.0 +2 2 0 6.0 1.428426 0.0 0.0 +4 1 1 6.0 0.000357 1.0 -1.0 +4 1 1 6.0 0.028569 1.0 -1.0 +4 1 1 6.0 0.089277 1.0 -1.0 +4 1 1 6.0 0.000357 2.0 -1.0 +4 1 1 6.0 0.028569 2.0 -1.0 +4 1 1 6.0 0.089277 2.0 -1.0 +4 1 1 6.0 0.000357 4.0 -1.0 +4 1 1 6.0 0.028569 4.0 -1.0 +4 1 1 6.0 0.089277 4.0 -1.0 +4 1 1 6.0 0.000357 1.0 1.0 +4 1 1 6.0 0.028569 1.0 1.0 +4 1 1 6.0 0.089277 1.0 1.0 +4 1 1 6.0 0.000357 2.0 1.0 +4 1 1 6.0 0.028569 2.0 1.0 +4 1 1 6.0 0.089277 2.0 1.0 +4 1 1 6.0 0.000357 4.0 1.0 +4 1 1 6.0 0.028569 4.0 1.0 +4 1 1 6.0 0.089277 4.0 1.0 +4 1 2 6.0 0.000357 1.0 -1.0 +4 1 2 6.0 0.028569 1.0 -1.0 +4 1 2 6.0 0.089277 1.0 -1.0 +4 1 2 6.0 0.000357 2.0 -1.0 +4 1 2 6.0 0.028569 2.0 -1.0 +4 1 2 6.0 0.089277 2.0 -1.0 +4 1 2 6.0 0.000357 4.0 -1.0 +4 1 2 6.0 0.028569 4.0 -1.0 +4 1 2 6.0 0.089277 4.0 -1.0 +4 1 2 6.0 0.000357 1.0 1.0 +4 1 2 6.0 0.028569 1.0 1.0 +4 1 2 6.0 0.089277 1.0 1.0 +4 1 2 6.0 0.000357 2.0 1.0 +4 1 2 6.0 0.028569 2.0 1.0 +4 1 2 6.0 0.089277 2.0 1.0 +4 1 2 6.0 0.000357 4.0 1.0 +4 1 2 6.0 0.028569 4.0 1.0 +4 1 2 6.0 0.089277 4.0 1.0 +4 2 2 6.0 0.000357 1.0 -1.0 +4 2 2 6.0 0.028569 1.0 -1.0 +4 2 2 6.0 0.089277 1.0 -1.0 +4 2 2 6.0 0.000357 2.0 -1.0 +4 2 2 6.0 0.028569 2.0 -1.0 +4 2 2 6.0 0.089277 2.0 -1.0 +4 2 2 6.0 0.000357 4.0 -1.0 +4 2 2 6.0 0.028569 4.0 -1.0 +4 2 2 6.0 0.089277 4.0 -1.0 +4 2 2 6.0 0.000357 1.0 1.0 +4 2 2 6.0 0.028569 1.0 1.0 +4 2 2 6.0 0.089277 1.0 1.0 +4 2 2 6.0 0.000357 2.0 1.0 +4 2 2 6.0 0.028569 2.0 1.0 +4 2 2 6.0 0.089277 2.0 1.0 +4 2 2 6.0 0.000357 4.0 1.0 +4 2 2 6.0 0.028569 4.0 1.0 +4 2 2 6.0 0.089277 4.0 1.0 diff --git a/test_code/generate/test_function/parsing_symf_params.py b/test_code/generate/test_function/parsing_symf_params.py new file mode 100644 index 0000000..364c642 --- /dev/null +++ b/test_code/generate/test_function/parsing_symf_params.py @@ -0,0 +1,62 @@ +import sys +sys.path.append('../../../') +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +""" Main test code + +Test _parsing_symf_params() +1. Check if 'num' for each elements +2. Check key 'total', 'int', 'double' values for each elements + +""" + +symf_params_set = descriptor._parsing_symf_params() +print("Check symf_params_set keys") +print(symf_params_set.keys()) +print + +for elem in symf_params_set.keys(): + print("Check symf_params_set[%s]"%elem) + print"keys: ", symf_params_set[elem].keys() + print"['num']: ", symf_params_set[elem]['num'] + + # Check ['total'], ['int'], ['double'] values + f=open('params_%s'%elem,'r') + lines=f.readlines() + f.close() + + tot_e = False + i_e = False + d_e = False + for i, line in enumerate(lines): + vals = line.split() + for j in range(len(vals)): + if float(vals[j]) != symf_params_set[elem]['total'][i][j]: + print('ValueError in key: total elem: ', elem, ' ', i+1,'th symf, ',j+1, 'th value') + tot_e = True + + if j<3: + if float(vals[j]) != symf_params_set[elem]['int'][i][j]: + print('ValueError in key: i elem: ', elem, ' ', i+1,'th symf, ',j+1, 'th value') + i_e = True + elif j>=3: + if float(vals[j]) != symf_params_set[elem]['double'][i][j-3]: + print('ValueError in key: d elem: ', elem, ' ',i+1,'th symf, ',j+1, 'th value') + d_e = True + if not tot_e: + print "['total']: ok" + if not i_e: + print "['int']: ok" + if not d_e: + print "['double']: ok" + + print + diff --git a/test_code/generate/test_function/set_result.py b/test_code/generate/test_function/set_result.py new file mode 100644 index 0000000..0850ebb --- /dev/null +++ b/test_code/generate/test_function/set_result.py @@ -0,0 +1,102 @@ +import sys +sys.path.append('../') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function +from simple_nn_v2.features.symmetry_function._libsymf import lib, ffi +from simple_nn_v2.utils import _gen_2Darray_for_ffi + +# Minimum Setting for Testing Symmetry_function methods +# Initialize input file, set Simple_nn object as parent of Symmetry_function object + +model = Simple_nn('input.yaml', descriptor=Symmetry_function()) +descriptor = Symmetry_function() +descriptor.parent = model +descriptor.set_inputs() + +""" Previous setting before test code + + 1. parsing params_XX + 2. load snapshot from FILE + 3. extract type_idx, atom_num from _get_structure_info() + 4. initialize result and symmetry function variables + +""" +# 1. parsing params_XX +symf_params_set = descriptor._parsing_symf_params() +for element in model.inputs['atom_types']: + symf_params_set[element]['int_p'] = _gen_2Darray_for_ffi(symf_params_set[element]['int'], ffi, "int") + symf_params_set[element]['double_p'] = _gen_2Darray_for_ffi(symf_params_set[element]['double'], ffi) + +# 2. load snapshot from FILE +from ase import io +FILE = '../test_data/generate/OUTCAR_2' +snapshots = io.read(FILE, index='::', format='vasp-out') +snapshot = snapshots[0] +structure_tags = ['None', 'Data1', 'Data2', 'Data3'] +structure_weights = [1, 1, 3, 3] + +# 3. extract type_idx, atom_num from _get_structure_info() +atom_num, atom_type_idx, type_num, type_atom_idx, cart, scale, cell = descriptor._get_structure_info(snapshot) +atom_type_idx_p = ffi.cast("int *", atom_type_idx.ctypes.data) +cart_p = _gen_2Darray_for_ffi(cart, ffi) +scale_p = _gen_2Darray_for_ffi(scale, ffi) +cell_p = _gen_2Darray_for_ffi(cell, ffi) + +# 4. initialize result and symmetry function variables +idx = 1 +result = descriptor._init_result(type_num, structure_tags, structure_weights, idx, atom_type_idx) +jtem = 'Sb' +cal_atom_idx, cal_atom_num, x, dx, da = descriptor._init_sf_variables(type_atom_idx, jtem, symf_params_set, atom_num, mpi_range = None ) +cal_atom_idx_p = ffi.cast("int *", cal_atom_idx.ctypes.data) +x_p = _gen_2Darray_for_ffi(x, ffi) +dx_p = _gen_2Darray_for_ffi(dx, ffi) +da_p = _gen_2Darray_for_ffi(da, ffi) + +# 5. calculate symmetry function +errno = lib.calculate_sf(cell_p, cart_p, scale_p, atom_type_idx_p, atom_num,\ + cal_atom_idx_p, cal_atom_num, symf_params_set[jtem]['int_p'],\ + symf_params_set[jtem]['double_p'], symf_params_set[jtem]['num'],\ + x_p, dx_p, da_p) + +""" Main test code + + Test _set_result() + 1. check if 'N', 'tot_num', 'struct_type', 'struct_weight' is identical to test3 results + 2. check if 'x', 'dx', 'da' has available values (didn't check if has identical values) + 3. check if 'E', 'F', 'S' value extract correctly + +""" +descriptor._set_result(result, x, dx, da, type_num, jtem, symf_params_set, atom_num) + +print(result) +print("1. check if 'N', 'tot_num', 'struct_type', 'struct_weight', 'atom_idx' are identical to test3 results") +print 'N: ', result['N'] +print 'tot_num: ', result['tot_num'] +#print 'partition: ', result['partition'] +print 'struct_type: ', result['struct_type'] +print 'struct_weight: ', result['struct_weight'] +prev=0 +end=0 +for elem in result['N']: + end += result['N'][elem] + print 'result["N"][%s] atom_idx: '%elem, result['atom_idx'][prev:end], len(result['atom_idx'][prev:end]) + prev += result['N'][elem] + +print("\n2. check if 'x', 'dx', 'da' has available values (didn't check if has identical values)") +print 'x: ', result['x']['Sb'] +print'dx: ', result['dx']['Sb'][0] +print'da: ', result['da']['Sb'][0] + + +print("\n3. check if 'E', 'F', 'S' value extract correctly") +E, F, S = descriptor._extract_EFS(snapshot) +print('E= %s'%E) +for i in range(len(F)): + if i==0: + print('F= %s'%F[i]) + elif i<5 or i>len(F)-5: + print(F[i]) + elif i==5: + print('...') +print('S= %s'%S) diff --git a/test_code/test_data/GST/OUTCAR_1 b/test_code/test_data/GST/OUTCAR_1 new file mode 100644 index 0000000..970e7f3 --- /dev/null +++ b/test_code/test_data/GST/OUTCAR_1 @@ -0,0 +1,23694 @@ + vasp.6.0.8 29Jun18 (build Mar 14 2019 11:44:20) complex + + executed on LinuxIFC date 2021.03.13 22:23:42 + running 64 mpi-ranks, with 1 threads/rank + distrk: each k-point on 16 cores, 4 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Ge 05Jan2001 + POTCAR: PAW_PBE Sb 06Sep2000 + POTCAR: PAW_PBE Te 08Apr2002 + POTCAR: PAW_PBE Ge 05Jan2001 + VRHFIN =Ge: s2p2 + LEXCH = PE + EATOM = 104.9960 eV, 7.7170 Ry + + TITEL = PAW_PBE Ge 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.170 partial core radius + POMASS = 72.610; ZVAL = 4.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 173.807; ENMIN = 130.355 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 385.843 + DEXC = 0.000 + RMAX = 2.342 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.318 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 10 entries + n l j E occ. + 1 0 0.50 -10959.8463 2.0000 + 2 0 0.50 -1371.6056 2.0000 + 2 1 1.50 -1198.4791 6.0000 + 3 0 0.50 -168.4733 2.0000 + 3 1 1.50 -115.6019 6.0000 + 3 2 2.50 -29.3106 10.0000 + 4 0 0.50 -11.7309 2.0000 + 4 1 0.50 -3.8952 2.0000 + 4 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -11.7309493 23 2.300 + 0 -7.4578696 23 2.300 + 1 -3.8952261 23 2.300 + 1 6.1178114 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 7 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Sb 06Sep2000 + VRHFIN =Sb: s2p3 + LEXCH = PE + EATOM = 149.9515 eV, 11.0211 Ry + + TITEL = PAW_PBE Sb 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 121.750; ZVAL = 5.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) + ENMAX = 172.069; ENMIN = 129.052 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 380.513 + DEXC = 0.000 + RMAX = 2.346 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.360 radius for radial grids + RDEPT = 2.192 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -30298.2797 2.0000 + 2 0 0.50 -4610.2252 2.0000 + 2 1 1.50 -4138.3407 6.0000 + 3 0 0.50 -903.8815 2.0000 + 3 1 1.50 -750.1337 6.0000 + 3 2 2.50 -515.7092 10.0000 + 4 0 0.50 -148.8034 2.0000 + 4 1 1.50 -101.7581 6.0000 + 4 2 2.50 -33.5048 10.0000 + 5 0 0.50 -12.8298 2.0000 + 5 1 0.50 -4.8276 3.0000 + 5 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -12.8297861 23 2.300 + 0 13.6058260 23 2.300 + 1 -4.8275512 23 2.300 + 1 -0.7245443 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Te 08Apr2002 + VRHFIN =Te: s2p4 + LEXCH = PE + EATOM = 223.2721 eV, 16.4100 Ry + + TITEL = PAW_PBE Te 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 127.600; ZVAL = 6.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A) + ENMAX = 174.982; ENMIN = 131.236 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 368.792 + DEXC = 0.000 + RMAX = 2.345 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.397 radius for radial grids + RDEPT = 2.174 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -31621.2075 2.0000 + 2 0 0.50 -4848.7941 2.0000 + 2 1 1.50 -4352.1960 6.0000 + 3 0 0.50 -964.9612 2.0000 + 3 1 1.50 -803.6179 6.0000 + 3 2 2.50 -559.8710 10.0000 + 4 0 0.50 -164.3522 2.0000 + 4 1 1.50 -114.3756 6.0000 + 4 2 2.50 -41.6483 10.0000 + 5 0 0.50 -15.1072 2.0000 + 5 1 0.50 -5.9526 4.0000 + 5 2 1.50 -5.4423 0.0000 + 4 3 2.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -15.1072389 23 2.300 + 0 -16.4678215 23 2.300 + 1 -5.9526306 23 2.300 + 1 -2.4873968 23 2.300 + 2 -5.4423304 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 65.336 0.33E-03 0.23E-03 0.68E-07 + 0 7 7.963 52.220 0.32E-03 0.23E-03 0.67E-07 + 1 7 7.963 36.409 0.30E-03 0.33E-04 0.20E-06 + 1 7 7.963 21.334 0.30E-03 0.34E-04 0.20E-06 + 2 6 7.963 4.673 0.38E-03 0.24E-03 0.57E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 19.000 0.32E-03 0.28E-03 0.63E-07 + 0 7 7.963 9.057 0.39E-03 0.35E-03 0.76E-07 + 1 7 7.963 125.345 0.39E-03 0.19E-03 0.18E-06 + 1 7 7.963 79.963 0.38E-03 0.19E-03 0.18E-06 + 2 6 7.963 6.963 0.32E-03 0.22E-03 0.46E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 224.858 0.39E-03 0.38E-03 0.70E-07 + 0 7 7.963 205.313 0.39E-03 0.38E-03 0.71E-07 + 1 7 7.963 119.695 0.39E-03 0.18E-03 0.18E-06 + 1 7 7.963 84.282 0.39E-03 0.18E-03 0.18E-06 + 2 6 7.963 5.599 0.31E-03 0.21E-03 0.46E-07 + PAW_PBE Ge 05Jan2001 : + energy of atom 1 EATOM= -104.9960 + kinetic energy error for atom= 0.0013 (will be added to EATOM!!) + PAW_PBE Sb 06Sep2000 : + energy of atom 2 EATOM= -149.9515 + kinetic energy error for atom= 0.0023 (will be added to EATOM!!) + PAW_PBE Te 08Apr2002 : + energy of atom 3 EATOM= -223.2721 + kinetic energy error for atom= 0.0032 (will be added to EATOM!!) + + + POSCAR: (Converted from LAMMPS) LAMMPS data file + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.426 0.306 0.042- 3 2.75 72 2.80 138 2.83 142 2.90 + 2 0.159 0.129 0.084- 66 2.60 81 2.67 79 2.67 143 2.71 + 3 0.310 0.283 0.153- 79 2.70 1 2.75 82 2.77 86 2.82 + 4 0.068 0.308 0.133- 86 2.79 66 2.81 81 2.82 + 5 0.185 0.969 0.206- 95 2.71 85 2.75 83 2.81 79 3.26 143 3.26 + 6 0.563 0.806 0.168- 75 2.78 94 2.84 76 2.84 80 3.23 + 7 0.736 0.679 0.249- 94 2.74 93 2.80 96 2.81 77 2.97 + 8 0.458 0.662 0.278- 76 2.78 89 2.82 87 2.90 94 3.14 + 9 0.145 0.191 0.306- 101 2.84 81 2.88 95 3.01 86 3.07 103 3.21 79 3.22 + 10 0.288 0.947 0.401- 85 2.78 92 2.87 95 2.93 100 3.05 114 3.19 + 11 0.058 0.390 0.366- 101 2.72 88 2.81 106 3.01 86 3.16 + 12 0.072 0.735 0.400- 105 2.75 99 2.82 112 3.02 84 3.26 + 13 0.276 0.589 0.402- 87 2.68 99 2.71 102 2.74 50 2.94 + 14 0.021 0.917 0.417- 91 2.80 108 2.82 95 2.97 113 3.15 + 15 0.760 0.776 0.438- 97 2.86 93 2.86 113 2.90 94 3.29 + 16 0.688 0.200 0.562- 107 2.78 109 2.91 98 2.95 125 3.15 117 3.17 52 3.22 + 17 0.489 0.891 0.557- 111 2.62 116 2.65 119 2.66 100 2.67 + 18 0.066 0.551 0.540- 106 2.76 115 2.76 99 2.77 112 3.00 + 19 0.560 0.674 0.577- 116 2.68 110 2.73 124 2.76 50 3.05 + 20 0.147 0.131 0.587- 103 2.71 114 2.78 108 2.84 118 3.26 + 21 0.113 0.759 0.612- 105 2.68 112 2.75 122 2.81 59 2.95 + 22 0.820 0.124 0.684- 125 2.68 117 2.73 107 2.79 60 2.83 55 3.32 + 23 0.122 0.395 0.721- 123 2.75 115 2.76 131 2.97 + 24 0.455 0.793 0.788- 130 2.71 119 2.74 124 2.91 + 25 0.463 0.297 0.809- 138 2.71 128 2.78 121 2.82 + 26 0.739 0.055 0.837- 140 2.77 133 2.77 144 2.83 + 27 0.078 0.858 0.836- 28 2.65 122 2.75 132 2.84 135 3.19 35 3.35 + 28 0.108 0.001 0.886- 27 2.65 143 2.68 129 2.70 63 2.75 + 29 0.785 0.298 0.908- 136 2.75 140 2.76 73 2.88 125 3.22 + 30 0.305 0.142 0.916- 138 2.79 127 2.87 67 2.88 129 3.23 + 31 0.694 0.445 0.913- 126 2.81 139 2.83 141 2.89 142 3.12 + 32 0.831 0.876 0.976- 134 2.83 144 2.87 137 3.00 74 3.01 75 3.27 + 33 0.614 0.154 0.008- 142 2.88 41 3.00 140 3.04 67 3.10 133 3.28 144 3.54 + 34 0.766 0.651 0.997- 141 2.95 77 3.00 75 3.05 139 3.10 137 3.20 68 3.34 + 35 0.048 0.849 0.031- 68 2.89 83 2.89 74 2.97 27 3.35 69 3.46 143 3.47 + 36 0.900 0.468 0.053- 77 2.85 73 2.87 139 2.92 88 3.49 + 37 0.570 0.522 0.107- 72 2.87 76 2.88 141 3.09 89 3.23 39 3.73 + 38 0.388 0.981 0.115- 80 2.87 65 2.94 67 2.99 85 3.33 79 3.45 + 39 0.684 0.343 0.149- 73 2.90 41 2.95 90 2.99 142 3.34 37 3.73 + 40 0.023 0.630 0.171- 71 2.85 68 2.96 84 3.00 88 3.44 + 41 0.628 0.185 0.181- 78 2.85 39 2.95 33 3.00 98 3.73 + 42 0.385 0.447 0.243- 89 2.87 82 2.89 102 3.07 72 3.23 87 3.26 + 43 0.798 0.919 0.258- 91 2.84 93 2.90 97 2.92 78 3.63 + 44 0.813 0.189 0.335- 78 2.87 90 2.88 98 3.01 101 3.39 107 3.44 91 3.62 + 45 0.914 0.565 0.359- 96 2.82 106 2.87 88 2.92 99 3.54 + 46 0.515 0.006 0.374- 92 2.88 100 2.92 80 3.04 111 3.19 97 3.46 98 3.58 + 47 0.619 0.327 0.383- 109 2.84 98 2.87 90 3.07 104 3.09 + 48 0.813 0.012 0.494- 117 2.92 97 2.99 107 3.03 113 3.16 91 3.34 55 3.60 108 3.65 + 49 0.364 0.150 0.519- 92 2.93 103 2.94 114 3.05 104 3.10 111 3.30 121 3.40 + 50 0.399 0.652 0.504- 120 2.82 13 2.94 51 3.02 19 3.05 + 51 0.435 0.481 0.509- 102 2.88 50 3.02 54 3.05 53 3.28 104 3.36 + 52 0.530 0.282 0.623- 104 2.86 121 2.90 53 2.95 16 3.22 109 3.47 + 53 0.554 0.449 0.654- 128 2.88 52 2.95 126 2.95 51 3.28 109 3.46 + 54 0.332 0.458 0.654- 120 2.98 51 3.05 128 3.09 115 3.19 121 3.32 + 55 0.951 0.986 0.651- 108 2.88 122 2.89 60 2.95 22 3.32 113 3.40 134 3.45 48 3.60 + 56 0.891 0.349 0.717- 136 2.82 118 2.93 123 3.03 125 3.23 + 57 0.697 0.624 0.746- 110 2.85 124 2.91 126 2.98 137 3.33 141 3.71 + 58 0.267 0.985 0.738- 114 2.88 127 2.91 129 2.93 122 3.40 119 3.49 132 3.57 + 59 0.163 0.662 0.745- 132 2.90 135 2.92 21 2.95 131 3.11 120 3.39 + 60 0.973 0.127 0.748- 22 2.83 118 2.87 55 2.95 63 3.31 129 3.41 + 61 0.501 0.003 0.886- 133 2.90 127 2.91 130 3.01 67 3.17 65 3.48 144 3.64 + 62 0.040 0.517 0.880- 131 2.89 135 2.89 123 2.94 139 3.40 71 3.50 + 63 0.968 0.067 0.932- 28 2.75 134 2.88 74 2.90 60 3.31 140 3.45 + 64 0.627 0.821 0.923- 137 2.85 144 2.89 130 3.02 75 3.25 + 65 0.419 0.857 0.001- 38 2.94 70 2.94 61 3.48 + 66 0.145 0.252 0.998- 2 2.60 4 2.81 + 67 0.437 0.116 0.017- 30 2.88 38 2.99 33 3.10 61 3.17 + 68 0.935 0.727 0.059- 35 2.89 40 2.96 34 3.34 + 69 0.177 0.703 0.979- 71 2.87 70 2.91 132 3.31 35 3.46 135 3.46 + 70 0.286 0.783 0.082- 69 2.91 65 2.94 85 3.38 84 3.45 + 71 0.128 0.564 0.059- 40 2.85 69 2.87 62 3.50 + 72 0.419 0.468 0.057- 1 2.80 37 2.87 42 3.23 + 73 0.831 0.316 0.069- 36 2.87 29 2.88 39 2.90 140 3.53 + 74 0.939 0.976 0.072- 63 2.90 35 2.97 32 3.01 83 3.56 + 75 0.706 0.787 0.093- 6 2.78 34 3.05 64 3.25 32 3.27 + 76 0.488 0.667 0.118- 8 2.78 6 2.84 37 2.88 + 77 0.788 0.554 0.141- 36 2.85 7 2.97 34 3.00 + 78 0.779 0.117 0.187- 41 2.85 44 2.87 43 3.63 + 79 0.277 0.133 0.185- 2 2.67 3 2.70 9 3.22 5 3.26 38 3.45 92 3.47 + 80 0.533 0.989 0.198- 38 2.87 46 3.04 6 3.23 + 81 0.039 0.154 0.182- 2 2.67 4 2.82 9 2.88 101 3.61 + 82 0.443 0.290 0.244- 3 2.77 42 2.89 + 83 0.058 0.864 0.199- 5 2.81 84 2.88 35 2.89 74 3.56 + 84 0.155 0.731 0.228- 83 2.88 40 3.00 87 3.21 12 3.26 70 3.45 85 3.59 + 85 0.304 0.875 0.256- 5 2.75 10 2.78 38 3.33 70 3.38 100 3.58 84 3.59 + 86 0.186 0.350 0.237- 4 2.79 3 2.82 9 3.07 11 3.16 + 87 0.298 0.614 0.249- 13 2.68 8 2.90 84 3.21 42 3.26 + 88 0.969 0.452 0.244- 11 2.81 45 2.92 40 3.44 36 3.49 + 89 0.529 0.516 0.293- 8 2.82 42 2.87 37 3.23 + 90 0.777 0.348 0.297- 44 2.88 39 2.99 47 3.07 + 91 0.919 0.008 0.329- 14 2.80 43 2.84 48 3.34 44 3.62 108 3.67 + 92 0.369 0.087 0.360- 10 2.87 46 2.88 49 2.93 79 3.47 + 93 0.860 0.770 0.303- 7 2.80 15 2.86 43 2.90 + 94 0.612 0.754 0.318- 7 2.74 6 2.84 8 3.14 15 3.29 97 3.54 + 95 0.143 0.022 0.351- 5 2.71 10 2.93 14 2.97 9 3.01 108 3.47 + 96 0.750 0.572 0.372- 7 2.81 45 2.82 110 3.68 + 97 0.698 0.924 0.397- 15 2.86 43 2.92 48 2.99 46 3.46 94 3.54 + 98 0.649 0.164 0.397- 47 2.87 16 2.95 44 3.01 46 3.58 41 3.73 + 99 0.118 0.579 0.389- 13 2.71 18 2.77 12 2.82 45 3.54 + 100 0.441 0.858 0.413- 17 2.67 46 2.92 10 3.05 85 3.58 + 101 0.001 0.242 0.370- 11 2.72 9 2.84 44 3.39 81 3.61 + 102 0.311 0.434 0.406- 13 2.74 51 2.88 42 3.07 + 103 0.215 0.223 0.477- 20 2.71 49 2.94 9 3.21 + 104 0.464 0.292 0.470- 52 2.86 47 3.09 49 3.10 51 3.36 + 105 0.198 0.789 0.483- 21 2.68 12 2.75 + 106 0.946 0.459 0.484- 18 2.76 45 2.87 11 3.01 + 107 0.847 0.180 0.533- 16 2.78 22 2.79 48 3.03 44 3.44 + 108 0.022 0.051 0.512- 14 2.82 20 2.84 55 2.88 95 3.47 48 3.65 91 3.67 + 109 0.690 0.365 0.528- 47 2.84 16 2.91 53 3.46 52 3.47 + 110 0.708 0.618 0.579- 19 2.73 57 2.85 96 3.68 + 111 0.516 0.041 0.558- 17 2.62 46 3.19 49 3.30 117 3.46 + 112 0.978 0.701 0.547- 21 2.75 113 3.00 18 3.00 12 3.02 + 113 0.888 0.847 0.524- 15 2.90 112 3.00 14 3.15 48 3.16 55 3.40 + 114 0.259 0.016 0.573- 20 2.78 58 2.88 49 3.05 10 3.19 + 115 0.168 0.432 0.570- 18 2.76 23 2.76 54 3.19 + 116 0.623 0.817 0.574- 17 2.65 19 2.68 + 117 0.706 0.029 0.627- 22 2.73 48 2.92 16 3.17 111 3.46 + 118 0.015 0.253 0.647- 60 2.87 56 2.93 20 3.26 + 119 0.379 0.838 0.655- 17 2.66 24 2.74 58 3.49 120 3.63 + 120 0.338 0.631 0.657- 50 2.82 54 2.98 59 3.39 124 3.54 119 3.63 + 121 0.369 0.271 0.676- 25 2.82 52 2.90 54 3.32 49 3.40 + 122 0.094 0.905 0.683- 27 2.75 21 2.81 55 2.89 58 3.40 + 123 0.995 0.492 0.716- 23 2.75 62 2.94 56 3.03 + 124 0.529 0.651 0.734- 19 2.76 24 2.91 57 2.91 120 3.54 + 125 0.734 0.244 0.735- 22 2.68 16 3.15 29 3.22 56 3.23 133 3.42 126 3.62 + 126 0.699 0.451 0.748- 31 2.81 53 2.95 57 2.98 125 3.62 + 127 0.395 0.087 0.784- 30 2.87 61 2.91 58 2.91 133 3.55 + 128 0.452 0.456 0.789- 25 2.78 53 2.88 54 3.09 + 129 0.167 0.113 0.791- 28 2.70 58 2.93 30 3.23 60 3.41 + 130 0.576 0.893 0.771- 24 2.71 61 3.01 64 3.02 + 131 0.201 0.506 0.827- 62 2.89 23 2.97 59 3.11 + 132 0.231 0.798 0.819- 27 2.84 59 2.90 69 3.31 58 3.57 + 133 0.596 0.126 0.819- 26 2.77 61 2.90 33 3.28 125 3.42 127 3.55 + 134 0.900 0.943 0.842- 32 2.83 63 2.88 55 3.45 + 135 0.026 0.681 0.847- 62 2.89 59 2.92 27 3.19 69 3.46 + 136 0.941 0.308 0.868- 29 2.75 56 2.82 + 137 0.769 0.769 0.852- 64 2.85 32 3.00 34 3.20 57 3.33 + 138 0.335 0.301 0.905- 25 2.71 30 2.79 1 2.83 + 139 0.843 0.518 0.900- 31 2.83 36 2.92 34 3.10 62 3.40 + 140 0.786 0.147 0.961- 29 2.76 26 2.77 33 3.04 63 3.45 144 3.47 73 3.53 + 141 0.614 0.589 0.945- 31 2.89 34 2.95 37 3.09 57 3.71 + 142 0.586 0.317 0.983- 33 2.88 1 2.90 31 3.12 39 3.34 + 143 0.193 0.991 0.017- 28 2.68 2 2.71 5 3.26 35 3.47 + 144 0.693 0.969 0.971- 26 2.83 32 2.87 64 2.89 140 3.47 33 3.54 61 3.64 + + LATTYP: Found a triclinic cell. + ALAT = 24.2129709178 + B/A-ratio = 0.7059063224 + C/A-ratio = 1.0005772684 + COS(alpha) = 0.0012932029 + COS(beta) = 0.5068042722 + COS(gamma) = 0.7017185296 + + Lattice vectors: + + A1 = ( -16.9906903505, -17.2506348312, 0.0000000000) + A2 = ( -17.0920892540, 0.0000000000, 0.0000000000) + A3 = ( -0.0313303598, -17.2029786346, -17.0587680826) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 5029.7674 + + direct lattice vectors reciprocal lattice vectors + 17.092089254 0.000000000 0.000000000 0.058506598 0.000343901 -0.000454262 + -0.101398904 17.250634831 0.000000000 0.000000000 0.057968881 0.000161945 + 0.132729263 -0.047656197 17.058768083 0.000000000 0.000000000 0.058620880 + + length of vectors + 17.092089254 17.250932839 17.059351004 0.058509372 0.057969107 0.058620880 + + position of ions in fractional coordinates (direct lattice) + 0.426460861 0.306222357 0.042447736 + 0.158685776 0.129006871 0.084165310 + 0.310300538 0.282562116 0.152501366 + 0.067970157 0.308012785 0.132825699 + 0.184576793 0.968879928 0.206438677 + 0.562628605 0.806020598 0.168497117 + 0.735548246 0.678513211 0.249261313 + 0.458457587 0.661927259 0.278084105 + 0.145100202 0.190724988 0.306364554 + 0.287977075 0.947356743 0.401287501 + 0.057680985 0.389774181 0.366235248 + 0.071567282 0.734814796 0.400362306 + 0.276424159 0.588574431 0.401772970 + 0.021163509 0.917064174 0.417052914 + 0.759970490 0.776429758 0.438412028 + 0.687870012 0.199726284 0.561979062 + 0.488898781 0.891347592 0.557257021 + 0.065820353 0.550972353 0.539796674 + 0.559714260 0.674427905 0.576928614 + 0.146896945 0.130678198 0.586724014 + 0.112816030 0.758606723 0.612086747 + 0.819995613 0.124287313 0.684302332 + 0.122101958 0.394805219 0.720979694 + 0.454741811 0.792582785 0.788321956 + 0.462940354 0.296898823 0.809311978 + 0.739379874 0.054585129 0.837266523 + 0.078034548 0.858253854 0.836451734 + 0.107832311 0.001257860 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0.818623261 + 0.900494508 0.942661974 0.841720293 + 0.025746185 0.680867644 0.846589366 + 0.941240704 0.308261972 0.868435612 + 0.769162485 0.768757832 0.852161376 + 0.335142552 0.300636447 0.904581023 + 0.842518586 0.518073611 0.900459103 + 0.786463284 0.147400877 0.961147097 + 0.614004739 0.589187027 0.944772508 + 0.585538002 0.316952707 0.982689023 + 0.192715172 0.990510356 0.016956058 + 0.692756558 0.968583193 0.970593232 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + 49 49 + 50 50 + 51 51 + 52 52 + 53 53 + 54 54 + 55 55 + 56 56 + 57 57 + 58 58 + 59 59 + 60 60 + 61 61 + 62 62 + 63 63 + 64 64 + 65 65 + 66 66 + 67 67 + 68 68 + 69 69 + 70 70 + 71 71 + 72 72 + 73 73 + 74 74 + 75 75 + 76 76 + 77 77 + 78 78 + 79 79 + 80 80 + 81 81 + 82 82 + 83 83 + 84 84 + 85 85 + 86 86 + 87 87 + 88 88 + 89 89 + 90 90 + 91 91 + 92 92 + 93 93 + 94 94 + 95 95 + 96 96 + 97 97 + 98 98 + 99 99 + 100 100 + 101 101 + 102 102 + 103 103 + 104 104 + 105 105 + 106 106 + 107 107 + 108 108 + 109 109 + 110 110 + 111 111 + 112 112 + 113 113 + 114 114 + 115 115 + 116 116 + 117 117 + 118 118 + 119 119 + 120 120 + 121 121 + 122 122 + 123 123 + 124 124 + 125 125 + 126 126 + 127 127 + 128 128 + 129 129 + 130 130 + 131 131 + 132 132 + 133 133 + 134 134 + 135 135 + 136 136 + 137 137 + 138 138 + 139 139 + 140 140 + 141 141 + 142 142 + 143 143 + 144 144 + +---------------------------------------------------------------------------------------- + + + + +Automatic generation of k-mesh. + generate k-points for: 2 2 2 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.014627 0.014578 0.014582 2.000000 + -0.014627 0.014406 0.014809 2.000000 + 0.014627 -0.014406 0.014501 2.000000 + -0.014627 -0.014578 0.014728 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 460 + number of dos NEDOS = 301 number of ions NIONS = 144 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 343000 + max r-space proj IRMAX = 1116 max aug-charges IRDMAX= 4165 + dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 + dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 + support grid NGXF= 140 NGYF= 140 NGZF= 140 + ions per type = 32 32 80 + NGX,Y,Z is equivalent to a cutoff of 6.81, 6.75, 6.82 a.u. + NGXF,Y,Z is equivalent to a cutoff of 13.62, 13.49, 13.64 a.u. + + SYSTEM = unknown system + POSCAR = (Converted from LAMMPS) LAMMPS data file + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 22.04 22.24 21.99*2*pi/ulx,y,z + ENINI = 250.0 initial cutoff + ENAUG = 385.8 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 100 number of steps for IOM + NBLOCK = 1; KBLOCK = 100 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.668E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 72.61121.75127.60 + Ionic Valenz + ZVAL = 4.00 5.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 768.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.54E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 34.93 235.71 + Fermi-wavevector in a.u.,A,eV,Ry = 0.875009 1.653528 10.417179 0.765641 + Thomas-Fermi vector in A = 1.994620 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 76 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 250.00 + volume of cell : 5029.77 + direct lattice vectors reciprocal lattice vectors + 17.092089254 0.000000000 0.000000000 0.058506598 0.000343901 -0.000454262 + -0.101398904 17.250634831 0.000000000 0.000000000 0.057968881 0.000161945 + 0.132729263 -0.047656197 17.058768083 0.000000000 0.000000000 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16.66242019 16.55712484 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 45146 + k-point 2 : -0.2500 0.2500 0.2500 plane waves: 45161 + k-point 3 : 0.2500-0.2500 0.2500 plane waves: 45126 + k-point 4 : -0.2500-0.2500 0.2500 plane waves: 45157 + + maximum and minimum number of plane-waves per node : 11307 11261 + + maximum number of plane-waves: 45161 + maximum index in each direction: + IXMAX= 22 IYMAX= 22 IZMAX= 21 + IXMIN= -22 IYMIN= -22 IZMIN= -22 + + + real space projection operators: + total allocation : 15151.91 KBytes + max/ min on nodes : 3907.21 3666.20 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 144464. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3870. kBytes + fftplans : 8673. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 86671. kBytes + + INWAV: cpu time 0.0003: real time 0.0005 + Broyden mixing: mesh for mixing (old mesh) + NGX = 45 NGY = 45 NGZ = 43 + (NGX =140 NGY =140 NGZ =140) + gives a total of 87075 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 768.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 329 + Maximum index for augmentation-charges 351 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.103 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0149: real time 0.0149 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1909: real time 0.2188 + SETDIJ: cpu time 0.0412: real time 0.0412 + EDDAV: cpu time 11.2589: real time 11.3195 + DOS: cpu time 0.0051: real time 0.0052 + -------------------------------------------- + LOOP: cpu time 11.4962: real time 11.5848 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) : 0.2748670E+04 (-0.1781878E+05) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3081.63193992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3974.77318935 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.05408851 + eigenvalues EBANDS = 2559.11945722 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 2748.67004313 eV + + energy without entropy = 2748.72413164 energy(sigma->0) = 2748.69708738 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 12.9261: real time 12.9679 + DOS: cpu time 0.0056: real time 0.0056 + -------------------------------------------- + LOOP: cpu time 12.9317: real time 12.9735 + + eigenvalue-minimisations : 4344 + total energy-change (2. order) :-0.2963209E+04 (-0.2862648E+04) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3081.63193992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3974.77318935 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.02407385 + eigenvalues EBANDS = -404.11951084 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -214.53891027 eV + + energy without entropy = -214.51483642 energy(sigma->0) = -214.52687335 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 12.9384: real time 12.9831 + DOS: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 12.9407: real time 12.9854 + + eigenvalue-minimisations : 4376 + total energy-change (2. order) :-0.3004128E+03 (-0.2925687E+03) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3081.63193992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3974.77318935 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.00000010 + eigenvalues EBANDS = -704.55642850 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -514.95175418 eV + + energy without entropy = -514.95175408 energy(sigma->0) = -514.95175413 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 14.8081: real time 14.8555 + DOS: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 14.8101: real time 14.8575 + + eigenvalue-minimisations : 5112 + total energy-change (2. order) :-0.1498293E+02 (-0.1484597E+02) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3081.63193992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3974.77318935 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.00000008 + eigenvalues EBANDS = -719.53935465 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -529.93468031 eV + + energy without entropy = -529.93468023 energy(sigma->0) = -529.93468027 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 14.3307: real time 14.3769 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.4931: real time 0.4934 + MIXING: cpu time 0.0235: real time 0.0237 + -------------------------------------------- + LOOP: cpu time 14.8498: real time 14.8964 + + eigenvalue-minimisations : 4904 + total energy-change (2. order) :-0.4253234E+00 (-0.4232619E+00) + number of electron 768.0000130 magnetization + augmentation part -144.2755323 magnetization + + Broyden mixing: + rms(total) = 0.46668E+01 rms(broyden)= 0.46667E+01 + rms(prec ) = 0.47434E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3081.63193992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3974.77318935 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.00000010 + eigenvalues EBANDS = -719.96467803 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -530.36000372 eV + + energy without entropy = -530.36000362 energy(sigma->0) = -530.36000367 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1904: real time 0.2175 + SETDIJ: cpu time 0.0408: real time 0.0408 + EDDIAG: cpu time 1.5003: real time 1.5012 + RMM-DIIS: cpu time 4.2713: real time 4.2765 + ORTHCH: cpu time 0.3392: real time 0.3401 + DOS: cpu time 0.0025: real time 0.0025 + CHARGE: cpu time 0.4897: real time 0.4898 + MIXING: cpu time 0.0180: real time 0.0275 + -------------------------------------------- + LOOP: cpu time 6.8521: real time 6.8960 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) : 0.4354095E+01 (-0.1053605E+01) + number of electron 768.0000129 magnetization + augmentation part -143.7941194 magnetization + + Broyden mixing: + rms(total) = 0.28285E+01 rms(broyden)= 0.28285E+01 + rms(prec ) = 0.28524E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4622 + 2.4622 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3120.17686535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3968.76559437 + PAW double counting = 33047.99357880 -27782.83395721 + entropy T*S EENTRO = -0.00002970 + eigenvalues EBANDS = -679.27110835 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -526.00590897 eV + + energy without entropy = -526.00587927 energy(sigma->0) = -526.00589412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1641: real time 0.1902 + SETDIJ: cpu time 0.0390: real time 0.0390 + EDDIAG: cpu time 1.4927: real time 1.4946 + RMM-DIIS: cpu time 4.2943: real time 4.2995 + ORTHCH: cpu time 0.3390: real time 0.3390 + DOS: cpu time 0.0046: real time 0.0046 + CHARGE: cpu time 0.4903: real time 0.4912 + MIXING: cpu time 0.0150: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 6.8390: real time 6.8778 + + eigenvalue-minimisations : 3730 + total energy-change (2. order) : 0.1571718E+00 (-0.7188953E+00) + number of electron 768.0000129 magnetization + augmentation part -143.5352993 magnetization + + Broyden mixing: + rms(total) = 0.30470E+00 rms(broyden)= 0.30469E+00 + rms(prec ) = 0.34556E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8925 + 1.2649 2.5202 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24270.77657949 + -Hartree energ DENC = -3166.90622535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3960.27517362 + PAW double counting = 48155.65337470 -42894.68930024 + entropy T*S EENTRO = -0.00049197 + eigenvalues EBANDS = -636.67898790 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -525.84873718 eV + + energy without entropy = -525.84824520 energy(sigma->0) = -525.84849119 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1618: real time 0.1879 + SETDIJ: cpu time 0.0355: real time 0.0355 + EDDIAG: cpu time 1.5095: real time 1.5114 + RMM-DIIS: cpu time 4.3163: real time 4.3202 + ORTHCH: cpu time 0.3381: real time 0.3391 + DOS: cpu time 0.0027: real time 0.0027 + CHARGE: cpu time 0.4896: real time 0.4896 + MIXING: cpu time 0.0140: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 6.8675: real time 6.9018 + + eigenvalue-minimisations : 3749 + total energy-change (2. order) : 0.2116157E+00 (-0.6034151E-01) + number of electron 768.0000129 magnetization + augmentation part -143.6431209 magnetization + + Broyden mixing: + rms(total) = 0.11494E+00 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0.327E-03] d Energy = 0.3371538E-03-0.317E-04 + d Force = 0.2065164E-01[ 0.204E-01, 0.209E-01] d Ewald = 0.2065116E-01 0.475E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2051: real time 0.2051 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000337 1 .order -0.000305 -0.000327 -0.000284 + (g-gl).g = 0.846E-03 g.g = 0.722E-03 gl.gl = 0.420E-03 + g(Force) = 0.722E-03 g(Stress)= 0.000E+00 ortho = 0.416E-05 + gamma = 2.01308 + trial = 0.44828 + opt step = 1.79311 (harmonic = 3.35608) maximal distance =0.00420473 + next E = -525.641609 (d E = -0.00123) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.3933: real time 0.3966 + FEWALD: cpu time 0.0082: real time 0.0082 + + real space projection operators: + total allocation : 15152.82 KBytes + max/ min on nodes : 3906.80 3667.12 + + ORTHCH: cpu time 1.0827: real time 1.0838 + LOOP+: cpu time 31.2447: real time 31.3129 + + +--------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.1636: real time 0.1653 + SETDIJ: cpu time 0.0389: real time 0.0389 + EDDAV: cpu time 11.5754: real time 11.5889 + DOS: cpu time 0.0025: real time 0.0025 + CHARGE: cpu time 0.4875: real time 0.4884 + MIXING: cpu time 0.0126: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 12.2806: real time 12.2967 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.3390494E-03 (-0.9622684E-02) + number of electron 768.0000150 magnetization + augmentation part -143.6896361 magnetization + + Broyden mixing: + rms(total) = 0.11802E-01 rms(broyden)= 0.11799E-01 + rms(prec ) = 0.12173E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24271.53155084 + -Hartree energ DENC = -3169.21730258 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3959.37656241 + PAW double counting = 49487.73631725 -44226.46923351 + entropy T*S EENTRO = -0.00009624 + eigenvalues EBANDS = -634.60721749 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -525.64099912 eV + + energy without entropy = -525.64090288 energy(sigma->0) = -525.64095100 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.1620: real time 0.1882 + SETDIJ: cpu time 0.0389: real time 0.0388 + EDDIAG: cpu time 1.4970: real time 1.4990 + RMM-DIIS: cpu time 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-525.64160286 eV + + energy without entropy= -525.64150692 energy(sigma->0) = -525.64155489 + + d Force = 0.7286085E-03[ 0.607E-03, 0.851E-03] d Energy = 0.8819504E-03-0.153E-03 + d Force = 0.5866189E-01[ 0.562E-01, 0.611E-01] d Ewald = 0.5866244E-01-0.550E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2046: real time 0.2046 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.3909: real time 0.3942 + FEWALD: cpu time 0.0080: real time 0.0081 + + real space projection operators: + total allocation : 15152.41 KBytes + max/ min on nodes : 3906.70 3666.81 + + ORTHCH: cpu time 1.0805: real time 1.0816 + LOOP+: cpu time 36.9072: real time 37.0080 + + +--------------------------------------- Iteration 8( 1) 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energy-change (2. order) :-0.2245086E-04 (-0.2730095E-04) + number of electron 768.0000151 magnetization + augmentation part -143.6899647 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24271.32750466 + -Hartree energ DENC = -3169.40032424 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3959.37213203 + PAW double counting = 49489.92725438 -44228.66130905 + entropy T*S EENTRO = -0.00009607 + eigenvalues EBANDS = -634.63235282 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -525.64181779 eV + + energy without entropy = -525.64172172 energy(sigma->0) = -525.64176976 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1631 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-525.64181779 eV + + energy without entropy= -525.64172172 energy(sigma->0) = -525.64176976 + + d Force = 0.2086974E-03[ 0.154E-03, 0.263E-03] d Energy = 0.2149332E-03-0.624E-05 + d Force =-0.2040469E+00[-0.204E+00,-0.204E+00] d Ewald =-0.2040462E+00-0.687E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2053: real time 0.2054 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000215 1 .order -0.000209 -0.000263 -0.000154 + (g-gl).g =-0.870E-04 g.g = 0.422E-03 gl.gl = 0.722E-03 + g(Force) = 0.422E-03 g(Stress)= 0.000E+00 ortho = 0.451E-03 + gamma = -0.12058 + trial = 0.71725 + opt step = 1.72861 (harmonic = 1.72861) maximal distance =0.00232411 + next E = -525.641920 (d E = -0.00032) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.3902: real time 0.3938 + FEWALD: cpu time 0.0080: real time 0.0080 + + real space projection operators: + total allocation : 15152.92 KBytes + max/ min on nodes : 3906.91 3666.91 + + ORTHCH: cpu time 1.0830: real time 1.0840 + LOOP+: cpu time 30.3415: real time 30.3841 + + +--------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 0.1619: real time 0.1634 + SETDIJ: cpu time 0.0381: real time 0.0382 + EDDAV: cpu time 11.5718: real time 11.5855 + DOS: cpu time 0.0028: real time 0.0028 + CHARGE: cpu time 0.4874: real time 0.4874 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 12.2749: real time 12.2903 + + eigenvalue-minimisations : 3840 + total energy-change (2. order) :-0.1215274E-03 (-0.6896516E-03) + number of electron 768.0000152 magnetization + augmentation part -143.6902059 magnetization + + Broyden mixing: + rms(total) = 0.77248E-02 rms(broyden)= 0.77245E-02 + rms(prec ) = 0.77958E-02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 228.10804731 + Ewald energy TEWEN = -24271.03860340 + -Hartree energ DENC = -3169.64650345 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3959.36533766 + PAW double counting = 49490.08673093 -44228.82112722 + entropy T*S EENTRO = -0.00009610 + eigenvalues EBANDS = -634.68162665 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -525.64191687 eV + + energy without entropy = -525.64182077 energy(sigma->0) = -525.64186882 + + +-------------------------------------------------------------------------------------------------------- + + + + 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0.002418 0.000200 + 3.19354 17.08463 0.28945 -0.002783 0.001429 0.002224 + 11.87228 16.66376 16.55680 -0.000337 0.002221 -0.000494 + ----------------------------------------------------------------------------------- + total drift: -0.012746 -0.031809 -0.006477 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -525.64197296 eV + + energy without entropy= -525.64187703 energy(sigma->0) = -525.64192499 + + d Force = 0.1190609E-03[ 0.209E-04, 0.217E-03] d Energy = 0.1551666E-03-0.361E-04 + d Force =-0.2889012E+00[-0.290E+00,-0.288E+00] d Ewald =-0.2889013E+00 0.461E-07 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2047: real time 0.2048 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 29.4195: real time 29.4587 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 144464. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3870. kBytes + fftplans : 8673. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 86671. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 422.045 + User time (sec): 407.792 + System time (sec): 14.253 + Elapsed time (sec): 424.072 + + Maximum memory used (kb): 813900. + Average memory used (kb): 0. + + Minor page faults: 74689 + Major page faults: 0 + Voluntary context switches: 7450 diff --git a/test_code/test_data/GST/OUTCAR_2 b/test_code/test_data/GST/OUTCAR_2 new file mode 100644 index 0000000..ce72d19 --- /dev/null +++ b/test_code/test_data/GST/OUTCAR_2 @@ -0,0 +1,4332 @@ + vasp.6.0.8 29Jun18 (build Mar 14 2019 11:44:20) complex + + executed on LinuxIFC date 2021.03.15 00:26:40 + running 64 mpi-ranks, with 1 threads/rank + distrk: each k-point on 16 cores, 4 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Ge 05Jan2001 + POTCAR: PAW_PBE Sb 06Sep2000 + POTCAR: PAW_PBE Te 08Apr2002 + POTCAR: PAW_PBE Ge 05Jan2001 + VRHFIN =Ge: s2p2 + LEXCH = PE + EATOM = 104.9960 eV, 7.7170 Ry + + TITEL = PAW_PBE Ge 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.170 partial core radius + POMASS = 72.610; ZVAL = 4.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 173.807; ENMIN = 130.355 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 385.843 + DEXC = 0.000 + RMAX = 2.342 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.318 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 10 entries + n l j E occ. + 1 0 0.50 -10959.8463 2.0000 + 2 0 0.50 -1371.6056 2.0000 + 2 1 1.50 -1198.4791 6.0000 + 3 0 0.50 -168.4733 2.0000 + 3 1 1.50 -115.6019 6.0000 + 3 2 2.50 -29.3106 10.0000 + 4 0 0.50 -11.7309 2.0000 + 4 1 0.50 -3.8952 2.0000 + 4 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -11.7309493 23 2.300 + 0 -7.4578696 23 2.300 + 1 -3.8952261 23 2.300 + 1 6.1178114 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 7 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Sb 06Sep2000 + VRHFIN =Sb: s2p3 + LEXCH = PE + EATOM = 149.9515 eV, 11.0211 Ry + + TITEL = PAW_PBE Sb 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 121.750; ZVAL = 5.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) + ENMAX = 172.069; ENMIN = 129.052 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 380.513 + DEXC = 0.000 + RMAX = 2.346 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.360 radius for radial grids + RDEPT = 2.192 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -30298.2797 2.0000 + 2 0 0.50 -4610.2252 2.0000 + 2 1 1.50 -4138.3407 6.0000 + 3 0 0.50 -903.8815 2.0000 + 3 1 1.50 -750.1337 6.0000 + 3 2 2.50 -515.7092 10.0000 + 4 0 0.50 -148.8034 2.0000 + 4 1 1.50 -101.7581 6.0000 + 4 2 2.50 -33.5048 10.0000 + 5 0 0.50 -12.8298 2.0000 + 5 1 0.50 -4.8276 3.0000 + 5 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -12.8297861 23 2.300 + 0 13.6058260 23 2.300 + 1 -4.8275512 23 2.300 + 1 -0.7245443 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Te 08Apr2002 + VRHFIN =Te: s2p4 + LEXCH = PE + EATOM = 223.2721 eV, 16.4100 Ry + + TITEL = PAW_PBE Te 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 127.600; ZVAL = 6.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A) + ENMAX = 174.982; ENMIN = 131.236 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 368.792 + DEXC = 0.000 + RMAX = 2.345 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.397 radius for radial grids + RDEPT = 2.174 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -31621.2075 2.0000 + 2 0 0.50 -4848.7941 2.0000 + 2 1 1.50 -4352.1960 6.0000 + 3 0 0.50 -964.9612 2.0000 + 3 1 1.50 -803.6179 6.0000 + 3 2 2.50 -559.8710 10.0000 + 4 0 0.50 -164.3522 2.0000 + 4 1 1.50 -114.3756 6.0000 + 4 2 2.50 -41.6483 10.0000 + 5 0 0.50 -15.1072 2.0000 + 5 1 0.50 -5.9526 4.0000 + 5 2 1.50 -5.4423 0.0000 + 4 3 2.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -15.1072389 23 2.300 + 0 -16.4678215 23 2.300 + 1 -5.9526306 23 2.300 + 1 -2.4873968 23 2.300 + 2 -5.4423304 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 65.336 0.33E-03 0.23E-03 0.68E-07 + 0 7 7.963 52.220 0.32E-03 0.23E-03 0.67E-07 + 1 7 7.963 36.409 0.30E-03 0.33E-04 0.20E-06 + 1 7 7.963 21.334 0.30E-03 0.34E-04 0.20E-06 + 2 6 7.963 4.673 0.38E-03 0.24E-03 0.57E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 19.000 0.32E-03 0.28E-03 0.63E-07 + 0 7 7.963 9.057 0.39E-03 0.35E-03 0.76E-07 + 1 7 7.963 125.345 0.39E-03 0.19E-03 0.18E-06 + 1 7 7.963 79.963 0.38E-03 0.19E-03 0.18E-06 + 2 6 7.963 6.963 0.32E-03 0.22E-03 0.46E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 224.858 0.39E-03 0.38E-03 0.70E-07 + 0 7 7.963 205.313 0.39E-03 0.38E-03 0.71E-07 + 1 7 7.963 119.695 0.39E-03 0.18E-03 0.18E-06 + 1 7 7.963 84.282 0.39E-03 0.18E-03 0.18E-06 + 2 6 7.963 5.599 0.31E-03 0.21E-03 0.46E-07 + PAW_PBE Ge 05Jan2001 : + energy of atom 1 EATOM= -104.9960 + kinetic energy error for atom= 0.0013 (will be added to EATOM!!) + PAW_PBE Sb 06Sep2000 : + energy of atom 2 EATOM= -149.9515 + kinetic energy error for atom= 0.0023 (will be added to EATOM!!) + PAW_PBE Te 08Apr2002 : + energy of atom 3 EATOM= -223.2721 + kinetic energy error for atom= 0.0032 (will be added to EATOM!!) + + + POSCAR: Ge Sb Te + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.753 0.423 0.861- 89 2.87 82 2.93 94 2.97 86 3.00 125 3.14 + 2 0.271 0.200 0.401- 66 2.84 90 2.84 92 2.89 115 3.20 + 3 0.535 0.601 0.388- 113 2.66 97 2.67 138 2.70 98 2.72 + 4 0.933 0.557 0.583- 108 2.71 133 2.75 106 2.84 58 2.92 86 3.13 + 5 0.141 0.527 0.684- 127 2.70 100 2.71 108 2.75 54 2.76 + 6 0.559 0.308 0.323- 80 2.76 120 2.88 95 2.88 39 3.31 + 7 0.567 0.607 0.818- 99 2.72 131 2.79 104 2.83 44 3.16 + 8 0.783 0.174 0.678- 126 2.74 30 2.78 81 2.86 89 2.88 96 3.22 + 9 0.383 0.580 0.228- 119 2.81 97 2.82 75 2.93 120 3.20 + 10 0.850 0.853 0.187- 87 2.87 72 2.90 109 2.98 101 3.04 107 3.20 + 11 0.122 0.712 0.559- 106 2.79 108 2.85 117 2.97 127 3.04 + 12 0.874 0.088 0.076- 71 2.62 140 2.62 107 2.65 139 2.72 + 13 0.282 0.342 0.219- 120 2.83 73 2.85 115 2.95 119 3.06 90 3.19 + 14 0.164 0.710 0.869- 65 2.67 100 2.73 136 2.74 38 2.77 + 15 0.397 0.410 0.437- 95 2.78 138 2.82 112 2.95 120 3.18 + 16 0.919 0.246 0.525- 81 2.76 126 2.81 133 3.01 77 3.12 + 17 0.438 0.353 0.082- 105 2.78 73 2.79 91 3.00 120 3.03 + 18 0.820 0.287 0.016- 130 2.85 94 2.91 82 2.92 140 3.09 139 3.14 + 19 0.993 0.771 0.311- 109 2.65 83 2.69 87 2.73 57 2.81 + 20 0.969 0.533 0.822- 88 2.78 86 2.84 82 3.01 108 3.19 + 21 0.227 0.499 0.068- 31 2.61 143 2.68 119 2.72 73 2.74 + 22 0.170 0.153 0.206- 123 2.66 74 2.67 92 2.68 115 2.72 + 23 0.605 0.758 0.958- 68 2.75 99 2.78 101 2.93 104 3.01 64 3.19 + 24 0.961 0.020 0.597- 111 2.73 77 2.80 81 2.96 117 3.13 + 25 0.166 0.686 0.188- 75 2.79 83 2.80 76 2.81 119 3.17 + 26 0.894 0.746 0.759- 102 2.77 88 2.81 134 2.95 108 3.15 + 27 0.887 0.359 0.705- 86 2.80 126 2.81 133 2.99 89 3.06 + 28 0.321 0.907 0.804- 129 2.75 136 2.93 84 2.95 132 3.09 + 29 0.596 0.278 0.550- 96 2.78 67 2.81 95 3.02 126 3.23 + 30 0.742 0.078 0.551- 116 2.76 77 2.78 8 2.78 67 2.94 111 3.03 + 31 0.320 0.550 0.956- 21 2.61 65 2.71 105 2.80 114 2.81 100 3.28 + 32 0.206 0.343 0.559- 66 2.72 112 2.73 54 2.77 90 2.81 + 33 0.733 0.157 0.232- 139 2.93 118 2.95 71 2.98 80 3.12 130 3.43 67 3.63 + 34 0.330 0.661 0.722- 136 2.91 127 2.93 144 2.94 114 3.36 104 3.42 + 35 0.289 0.956 0.089- 84 2.92 56 2.95 52 3.03 74 3.23 122 3.28 + 36 0.578 0.057 0.375- 67 2.94 70 3.04 116 3.06 118 3.11 80 3.13 + 37 0.230 0.354 0.813- 85 2.85 79 2.86 54 3.02 114 3.44 100 3.56 + 38 0.036 0.794 0.928- 14 2.77 102 2.89 88 2.92 76 3.30 84 3.68 + 39 0.693 0.405 0.218- 130 2.86 50 2.91 48 3.00 6 3.31 + 40 0.490 0.133 0.018- 69 2.87 56 2.93 91 2.99 124 3.58 + 41 0.596 0.785 0.202- 68 2.94 101 3.00 113 3.01 78 3.13 124 3.36 72 3.38 + 42 0.566 0.609 0.606- 131 2.86 98 2.89 144 2.90 138 3.59 + 43 0.549 0.826 0.725- 104 2.86 132 2.94 144 3.08 131 3.19 64 3.47 + 44 0.521 0.441 0.891- 114 2.88 125 2.96 91 3.01 105 3.15 7 3.16 94 3.36 + 45 0.059 0.319 0.321- 123 2.84 90 2.96 135 2.99 92 3.45 137 3.72 + 46 0.458 0.912 0.525- 70 2.83 132 2.97 121 3.02 78 3.24 116 3.43 144 3.43 + 47 0.345 0.795 0.337- 78 2.88 75 2.97 122 3.02 97 3.18 121 3.20 83 3.39 + 48 0.669 0.507 0.076- 94 2.89 110 2.99 39 3.00 99 3.16 113 3.59 105 3.72 + 49 0.864 0.974 0.827- 134 2.82 111 2.94 142 2.96 102 3.16 107 3.39 + 50 0.769 0.546 0.281- 137 2.90 39 2.91 110 3.03 141 3.20 113 3.34 57 3.67 + 51 0.159 0.951 0.322- 122 2.87 103 2.93 92 3.11 83 3.29 109 3.42 74 3.54 + 52 0.437 0.889 0.017- 124 2.84 69 3.00 35 3.03 68 3.12 + 53 0.801 0.917 0.396- 72 2.93 118 3.00 116 3.08 109 3.10 77 3.25 128 3.34 + 54 0.106 0.367 0.686- 5 2.76 32 2.77 133 2.93 37 3.02 + 55 0.196 0.132 0.905- 79 2.87 62 2.91 93 2.92 85 3.24 56 3.33 84 3.61 + 56 0.322 0.123 0.056- 40 2.93 35 2.95 115 2.96 55 3.33 + 57 0.889 0.679 0.401- 19 2.81 128 2.91 106 2.96 58 3.00 72 3.07 50 3.67 + 58 0.781 0.616 0.526- 141 2.89 4 2.92 57 3.00 98 3.11 128 3.40 + 59 0.617 0.245 0.812- 125 2.87 96 2.91 89 2.98 91 3.33 142 3.52 + 60 0.388 0.232 0.620- 112 2.89 66 2.90 85 3.05 95 3.19 + 61 0.958 0.449 0.103- 110 2.93 143 2.95 82 3.04 135 3.12 130 3.24 + 62 0.068 0.034 0.964- 55 2.91 74 2.96 140 3.03 84 3.12 93 3.52 107 3.62 + 63 0.692 0.948 0.046- 101 2.95 124 2.96 64 2.99 139 3.25 107 3.29 + 64 0.626 0.929 0.883- 142 2.87 134 2.99 63 2.99 23 3.19 69 3.36 43 3.47 + 65 0.291 0.707 0.962- 14 2.67 31 2.71 104 3.64 75 3.68 + 66 0.234 0.185 0.563- 32 2.72 2 2.84 60 2.90 + 67 0.674 0.188 0.436- 29 2.81 30 2.94 36 2.94 33 3.63 + 68 0.497 0.724 0.073- 23 2.75 41 2.94 52 3.12 75 3.41 + 69 0.450 0.020 0.898- 40 2.87 52 3.00 64 3.36 132 3.62 + 70 0.420 0.061 0.460- 46 2.83 36 3.04 95 3.36 + 71 0.903 0.114 0.225- 12 2.62 33 2.98 109 3.62 + 72 0.763 0.772 0.310- 10 2.90 53 2.93 57 3.07 41 3.38 + 73 0.276 0.346 0.051- 21 2.74 17 2.79 13 2.85 123 3.65 + 74 0.116 0.025 0.132- 22 2.67 62 2.96 35 3.23 51 3.54 76 3.61 + 75 0.323 0.733 0.175- 25 2.79 9 2.93 47 2.97 68 3.41 65 3.68 + 76 0.091 0.814 0.114- 25 2.81 87 2.86 38 3.30 74 3.61 + 77 0.881 0.077 0.464- 30 2.78 24 2.80 16 3.12 53 3.25 + 78 0.508 0.842 0.354- 47 2.88 41 3.13 46 3.24 + 79 0.116 0.281 0.914- 37 2.86 55 2.87 140 3.37 + 80 0.550 0.172 0.233- 6 2.76 33 3.12 36 3.13 + 81 0.952 0.178 0.669- 16 2.76 8 2.86 24 2.96 93 3.62 + 82 0.908 0.411 0.935- 18 2.92 1 2.93 20 3.01 61 3.04 + 83 0.149 0.757 0.335- 19 2.69 25 2.80 51 3.29 47 3.39 + 84 0.212 0.922 0.939- 35 2.92 28 2.95 62 3.12 55 3.61 38 3.68 + 85 0.319 0.214 0.785- 37 2.85 60 3.05 55 3.24 91 3.49 + 86 0.830 0.512 0.729- 27 2.80 20 2.84 1 3.00 4 3.13 + 87 0.957 0.724 0.162- 19 2.73 76 2.86 10 2.87 110 3.51 + 88 0.922 0.668 0.903- 20 2.78 26 2.81 38 2.92 + 89 0.791 0.263 0.823- 1 2.87 8 2.88 59 2.98 27 3.06 142 3.56 + 90 0.213 0.357 0.394- 32 2.81 2 2.84 45 2.96 13 3.19 + 91 0.458 0.278 0.922- 40 2.99 17 3.00 44 3.01 59 3.33 85 3.49 + 92 0.123 0.128 0.355- 22 2.68 2 2.89 51 3.11 45 3.45 + 93 0.112 0.075 0.766- 129 2.82 55 2.92 62 3.52 81 3.62 + 94 0.665 0.356 0.997- 48 2.89 18 2.91 1 2.97 44 3.36 + 95 0.454 0.256 0.445- 15 2.78 6 2.88 29 3.02 60 3.19 70 3.36 + 96 0.595 0.160 0.664- 29 2.78 59 2.91 8 3.22 + 97 0.378 0.619 0.390- 3 2.67 9 2.82 47 3.18 + 98 0.626 0.701 0.475- 3 2.72 42 2.89 58 3.11 + 99 0.684 0.618 0.927- 7 2.72 23 2.78 48 3.16 + 100 0.164 0.552 0.840- 5 2.71 14 2.73 31 3.28 143 3.54 37 3.56 + 101 0.725 0.781 0.080- 23 2.93 63 2.95 41 3.00 10 3.04 + 102 0.006 0.864 0.776- 26 2.77 38 2.89 49 3.16 + 103 0.186 0.957 0.493- 121 2.83 51 2.93 117 3.19 + 104 0.469 0.739 0.846- 7 2.83 43 2.86 23 3.01 34 3.42 65 3.64 + 105 0.451 0.513 0.048- 17 2.78 31 2.80 44 3.15 48 3.72 + 106 0.037 0.608 0.463- 11 2.79 4 2.84 57 2.96 + 107 0.885 0.941 0.023- 12 2.65 10 3.20 63 3.29 49 3.39 62 3.62 + 108 0.027 0.643 0.680- 4 2.71 5 2.75 11 2.85 26 3.15 20 3.19 + 109 0.959 0.924 0.305- 19 2.65 10 2.98 53 3.10 51 3.42 71 3.62 + 110 0.831 0.566 0.114- 61 2.93 48 2.99 50 3.03 87 3.51 + 111 0.824 0.961 0.658- 24 2.73 49 2.94 30 3.03 + 112 0.351 0.398 0.605- 32 2.73 60 2.89 15 2.95 + 113 0.587 0.612 0.241- 3 2.66 41 3.01 50 3.34 48 3.59 + 114 0.379 0.491 0.813- 31 2.81 44 2.88 34 3.36 37 3.44 + 115 0.328 0.175 0.223- 22 2.72 13 2.95 56 2.96 2 3.20 + 116 0.655 0.951 0.499- 30 2.76 36 3.06 53 3.08 46 3.43 + 117 0.031 0.860 0.537- 128 2.87 11 2.97 24 3.13 103 3.19 + 118 0.707 0.988 0.264- 33 2.95 53 3.00 36 3.11 124 3.68 + 119 0.231 0.515 0.227- 21 2.72 9 2.81 13 3.06 25 3.17 135 3.44 + 120 0.435 0.401 0.254- 13 2.83 6 2.88 17 3.03 15 3.18 9 3.20 + 121 0.298 0.835 0.516- 103 2.83 46 3.02 47 3.20 144 3.45 + 122 0.322 0.962 0.280- 51 2.87 47 3.02 35 3.28 + 123 0.101 0.287 0.162- 22 2.66 45 2.84 73 3.65 + 124 0.539 0.961 0.129- 52 2.84 63 2.96 41 3.36 40 3.58 118 3.68 + 125 0.609 0.400 0.746- 59 2.87 44 2.96 1 3.14 + 126 0.780 0.309 0.590- 8 2.74 27 2.81 16 2.81 29 3.23 141 3.64 + 127 0.250 0.589 0.587- 5 2.70 34 2.93 11 3.04 + 128 0.876 0.793 0.529- 117 2.87 57 2.91 53 3.34 58 3.40 + 129 0.256 0.018 0.706- 28 2.75 93 2.82 132 3.45 + 130 0.835 0.324 0.179- 18 2.85 39 2.86 61 3.24 33 3.43 + 131 0.671 0.683 0.715- 7 2.79 42 2.86 43 3.19 + 132 0.452 0.965 0.691- 43 2.94 46 2.97 28 3.09 129 3.45 69 3.62 + 133 0.986 0.405 0.566- 4 2.75 54 2.93 27 2.99 16 3.01 + 134 0.770 0.837 0.841- 49 2.82 26 2.95 64 2.99 + 135 0.034 0.484 0.267- 137 2.91 45 2.99 61 3.12 119 3.44 + 136 0.215 0.788 0.737- 14 2.74 34 2.91 28 2.93 + 137 0.892 0.456 0.358- 50 2.90 135 2.91 141 2.99 45 3.72 + 138 0.554 0.459 0.457- 3 2.70 15 2.82 141 3.19 42 3.59 + 139 0.722 0.137 0.061- 12 2.72 33 2.93 18 3.14 63 3.25 + 140 0.962 0.177 0.985- 12 2.62 62 3.03 18 3.09 79 3.37 + 141 0.742 0.468 0.450- 58 2.89 137 2.99 138 3.19 50 3.20 126 3.64 + 142 0.718 0.068 0.851- 64 2.87 49 2.96 59 3.52 89 3.56 + 143 0.082 0.548 0.032- 21 2.68 61 2.95 100 3.54 + 144 0.444 0.730 0.612- 42 2.90 34 2.94 43 3.08 46 3.43 121 3.45 + + LATTYP: Found a simple monoclinic cell. + ALAT = 23.9738290960 + B/A-ratio = 0.7070584733 + C/A-ratio = 1.5809978703 + COS(beta) = -0.9486652895 + + Lattice vectors: + + A1 = ( -16.9541140000, 0.0000000000, -16.9500000000) + A2 = ( 0.0000000000, -16.9508990000, 0.0000000000) + A3 = ( 16.9527290000, 0.0000000000, 33.9000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple monoclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 4 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple monoclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 4 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 4871.6156 + + direct lattice vectors reciprocal lattice vectors + 16.955499000 0.000000000 0.000000000 0.058977916 0.000000000 0.000004819 + 0.000000000 16.950899000 0.000000000 0.000000000 0.058993921 0.000000000 + -0.001385000 0.000000000 16.950000000 0.000000000 0.000000000 0.058997050 + + length of vectors + 16.955499000 16.950899000 16.950000057 0.058977916 0.058993921 0.058997050 + + position of ions in fractional coordinates (direct lattice) + 0.752658035 0.423061337 0.861056047 + 0.271176640 0.199572306 0.400901475 + 0.535053409 0.601277844 0.388115044 + 0.932683104 0.557496685 0.582989381 + 0.140550692 0.526801558 0.683840708 + 0.559238441 0.307755949 0.322617109 + 0.566876408 0.606663989 0.817592920 + 0.783335223 0.173924109 0.678401180 + 0.383467695 0.580164509 0.228240708 + 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0.328455577 0.174669792 0.222537463 + 0.655409266 0.951046903 0.499030678 + 0.031291246 0.860320152 0.536963422 + 0.706759816 0.987929903 0.263791150 + 0.231052757 0.515303643 0.227291445 + 0.434989936 0.400552797 0.253733923 + 0.298344173 0.834840677 0.515763422 + 0.321862383 0.962497623 0.279651917 + 0.101424013 0.287409535 0.162277286 + 0.538931859 0.960645214 0.128956342 + 0.609355902 0.400474925 0.746129794 + 0.779630047 0.309188321 0.589519764 + 0.250139056 0.589433634 0.586657227 + 0.876000922 0.793149673 0.529061947 + 0.255740475 0.018403626 0.705675516 + 0.835136048 0.323730323 0.179372271 + 0.670843760 0.682954928 0.715303835 + 0.451604968 0.965323432 0.691392330 + 0.986381135 0.405311246 0.566322124 + 0.769759977 0.836669489 0.840808260 + 0.034440033 0.484337143 0.267114454 + 0.215473506 0.787557049 0.737050147 + 0.891910981 0.456002363 0.357936873 + 0.554246898 0.459176826 0.456844248 + 0.721747227 0.137026361 0.060923894 + 0.962187204 0.176838408 0.984961652 + 0.741919999 0.468387547 0.450400590 + 0.718408767 0.067798174 0.851362832 + 0.081601478 0.548192754 0.031609440 + 0.444325875 0.729860994 0.611504425 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + 49 49 + 50 50 + 51 51 + 52 52 + 53 53 + 54 54 + 55 55 + 56 56 + 57 57 + 58 58 + 59 59 + 60 60 + 61 61 + 62 62 + 63 63 + 64 64 + 65 65 + 66 66 + 67 67 + 68 68 + 69 69 + 70 70 + 71 71 + 72 72 + 73 73 + 74 74 + 75 75 + 76 76 + 77 77 + 78 78 + 79 79 + 80 80 + 81 81 + 82 82 + 83 83 + 84 84 + 85 85 + 86 86 + 87 87 + 88 88 + 89 89 + 90 90 + 91 91 + 92 92 + 93 93 + 94 94 + 95 95 + 96 96 + 97 97 + 98 98 + 99 99 + 100 100 + 101 101 + 102 102 + 103 103 + 104 104 + 105 105 + 106 106 + 107 107 + 108 108 + 109 109 + 110 110 + 111 111 + 112 112 + 113 113 + 114 114 + 115 115 + 116 116 + 117 117 + 118 118 + 119 119 + 120 120 + 121 121 + 122 122 + 123 123 + 124 124 + 125 125 + 126 126 + 127 127 + 128 128 + 129 129 + 130 130 + 131 131 + 132 132 + 133 133 + 134 134 + 135 135 + 136 136 + 137 137 + 138 138 + 139 139 + 140 140 + 141 141 + 142 142 + 143 143 + 144 144 + +---------------------------------------------------------------------------------------- + + + + +Automatic generation of k-mesh. + generate k-points for: 2 2 2 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 -0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + 0.250000 0.250000 -0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.014744 0.014748 0.014750 2.000000 + -0.014744 0.014748 -0.014750 2.000000 + -0.014744 0.014748 0.014748 2.000000 + 0.014744 0.014748 -0.014748 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 460 + number of dos NEDOS = 301 number of ions NIONS = 144 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 343000 + max r-space proj IRMAX = 1151 max aug-charges IRDMAX= 4294 + dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 + dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 + support grid NGXF= 140 NGYF= 140 NGZF= 140 + ions per type = 32 32 80 + NGX,Y,Z is equivalent to a cutoff of 6.86, 6.87, 6.87 a.u. + NGXF,Y,Z is equivalent to a cutoff of 13.73, 13.73, 13.73 a.u. + + SYSTEM = unknown system + POSCAR = Ge Sb Te + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 21.86 21.85 21.85*2*pi/ulx,y,z + ENINI = 250.0 initial cutoff + ENAUG = 385.8 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.657E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 72.61121.75127.60 + Ionic Valenz + ZVAL = 4.00 5.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 768.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.54E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 33.83 228.30 + Fermi-wavevector in a.u.,A,eV,Ry = 0.884377 1.671231 10.641431 0.782123 + Thomas-Fermi vector in A = 2.005269 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 76 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 250.00 + volume of cell : 4871.62 + direct lattice vectors reciprocal lattice vectors + 16.955499000 0.000000000 0.000000000 0.058977916 0.000000000 0.000004819 + 0.000000000 16.950899000 0.000000000 0.000000000 0.058993921 0.000000000 + -0.001385000 0.000000000 16.950000000 0.000000000 0.000000000 0.058997050 + + length of vectors + 16.955499000 16.950899000 16.950000057 0.058977916 0.058993921 0.058997050 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.01474448 0.01474848 0.01475047 0.250 + -0.01474448 0.01474848 -0.01475047 0.250 + -0.01474448 0.01474848 0.01474806 0.250 + 0.01474448 0.01474848 -0.01474806 0.250 + + k-points in reciprocal lattice and weights: read from INCAR + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 -0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + 0.25000000 0.25000000 -0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.75265804 0.42306134 0.86105605 + 0.27117664 0.19957231 0.40090147 + 0.53505341 0.60127784 0.38811504 + 0.93268310 0.55749668 0.58298938 + 0.14055069 0.52680156 0.68384071 + 0.55923844 0.30775595 0.32261711 + 0.56687641 0.60666399 0.81759292 + 0.78333522 0.17392411 0.67840118 + 0.38346769 0.58016451 0.22824071 + 0.85033525 0.85275123 0.18661711 + 0.12161095 0.71156698 0.55913569 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+-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 43707 + k-point 2 : -0.2500 0.2500-0.2500 plane waves: 43707 + k-point 3 : -0.2500 0.2500 0.2500 plane waves: 43708 + k-point 4 : 0.2500 0.2500-0.2500 plane waves: 43708 + + maximum and minimum number of plane-waves per node : 10953 10897 + + maximum number of plane-waves: 43708 + maximum index in each direction: + IXMAX= 22 IYMAX= 21 IZMAX= 22 + IXMIN= -22 IYMIN= -22 IZMIN= -22 + + + real space projection operators: + total allocation : 15626.10 KBytes + max/ min on nodes : 3998.41 3814.48 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 141799. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3976. kBytes + fftplans : 8669. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 83904. kBytes + + INWAV: cpu time 0.0001: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 43 NGY = 43 NGZ = 43 + (NGX =140 NGY =140 NGZ =140) + gives a total of 79507 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 768.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 346 + Maximum index for augmentation-charges 384 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.105 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0145: real time 0.0145 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1971: real time 0.2063 + SETDIJ: cpu time 0.0444: real time 0.0450 + EDDAV: cpu time 11.2665: real time 11.2807 + DOS: cpu time 0.0046: real time 0.0051 + -------------------------------------------- + LOOP: cpu time 11.5127: real time 11.5372 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) : 0.2719863E+04 (-0.1784181E+05) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.05555709 + eigenvalues EBANDS = 2752.03184751 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 2719.86331486 eV + + energy without entropy = 2719.91887195 energy(sigma->0) = 2719.89109340 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 12.6704: real time 12.6981 + DOS: cpu time 0.0032: real time 0.0032 + -------------------------------------------- + LOOP: cpu time 12.6736: real time 12.7013 + + eigenvalue-minimisations : 4336 + total energy-change (2. order) :-0.2936986E+04 (-0.2838112E+04) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04131527 + eigenvalues EBANDS = -184.96809647 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -217.12238730 eV + + energy without entropy = -217.08107202 energy(sigma->0) = -217.10172966 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 12.9548: real time 12.9719 + DOS: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 12.9575: real time 12.9745 + + eigenvalue-minimisations : 4384 + total energy-change (2. order) :-0.2954881E+03 (-0.2866531E+03) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04479234 + eigenvalues EBANDS = -480.45268144 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -512.61044934 eV + + energy without entropy = -512.56565700 energy(sigma->0) = -512.58805317 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 14.3183: real time 14.3626 + DOS: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 14.3213: real time 14.3656 + + eigenvalue-minimisations : 5000 + total energy-change (2. order) :-0.1410968E+02 (-0.1394853E+02) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04844885 + eigenvalues EBANDS = -494.55870378 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -526.72012819 eV + + energy without entropy = -526.67167933 energy(sigma->0) = -526.69590376 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 14.0154: real time 14.0639 + DOS: cpu time 0.0031: real time 0.0031 + CHARGE: cpu time 0.5395: real time 0.5406 + MIXING: cpu time 0.0234: real time 0.0235 + -------------------------------------------- + LOOP: cpu time 14.5814: real time 14.6311 + + eigenvalue-minimisations : 4800 + total energy-change (2. order) :-0.4072750E+00 (-0.4047398E+00) + number of electron 768.0000100 magnetization + augmentation part -144.2576950 magnetization + + Broyden mixing: + rms(total) = 0.47619E+01 rms(broyden)= 0.47618E+01 + rms(prec ) = 0.48415E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04865644 + eigenvalues EBANDS = -494.96577120 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -527.12740320 eV + + energy without entropy = -527.07874676 energy(sigma->0) = -527.10307498 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1909: real time 0.2173 + SETDIJ: cpu time 0.0394: real time 0.0394 + EDDIAG: cpu time 1.4738: real time 1.4761 + RMM-DIIS: cpu time 4.5570: real time 4.5624 + ORTHCH: cpu time 0.3302: real time 0.3302 + DOS: cpu time 0.0037: real time 0.0037 + CHARGE: cpu time 0.4903: real time 0.4913 + MIXING: cpu time 0.0169: real time 0.0169 + -------------------------------------------- + LOOP: cpu time 7.1021: real time 7.1372 + + eigenvalue-minimisations : 3963 + total energy-change (2. order) : 0.4259908E+01 (-0.1051885E+01) + number of electron 768.0000099 magnetization + augmentation part -143.7835496 magnetization + + Broyden mixing: + rms(total) = 0.28698E+01 rms(broyden)= 0.28698E+01 + rms(prec ) = 0.28934E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4267 + 2.4267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2540.64193435 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3965.88547551 + PAW double counting = 33197.45773176 -27932.32083598 + entropy T*S EENTRO = -0.06059159 + eigenvalues EBANDS = -456.15398477 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.86749557 eV + + energy without entropy = -522.80690397 energy(sigma->0) = -522.83719977 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1640: real time 0.1901 + SETDIJ: cpu time 0.0395: real time 0.0395 + EDDIAG: cpu time 1.4757: real time 1.4776 + RMM-DIIS: cpu time 4.8958: real time 4.9012 + ORTHCH: cpu time 0.3327: real time 0.3328 + DOS: cpu time 0.0028: real time 0.0028 + CHARGE: cpu time 0.4913: real time 0.4922 + MIXING: cpu time 0.0163: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 7.4181: real time 7.4526 + + eigenvalue-minimisations : 4290 + total energy-change (2. order) :-0.3060326E-01 (-0.6500695E+00) + number of electron 768.0000098 magnetization + augmentation part -143.5914038 magnetization + + Broyden mixing: + rms(total) = 0.38567E+00 rms(broyden)= 0.38566E+00 + rms(prec ) = 0.49315E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7761 + 1.0294 2.5229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2580.07249294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3958.09505497 + PAW double counting = 48125.31791828 -42864.27526073 + entropy T*S EENTRO = -0.05066729 + eigenvalues EBANDS = -420.46013604 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.89809882 eV + + energy without entropy = -522.84743153 energy(sigma->0) = -522.87276517 + + 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eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4708 + 2.5631 1.2256 0.6236 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2582.51056780 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.49707849 + PAW double counting = 49574.89438434 -44313.90744396 + entropy T*S EENTRO = -0.05667642 + eigenvalues EBANDS = -418.31298204 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.65276949 eV + + energy without entropy = -522.59609307 energy(sigma->0) = -522.62443128 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 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0.144023 + 11.27000 6.03558 16.90030 0.110059 0.257111 0.082646 + 7.68886 4.34336 7.54372 -0.079413 0.145060 0.105462 + 10.08190 2.70596 11.25870 -0.073049 0.093084 -0.126207 + 6.41638 10.48640 6.61370 -0.063915 -0.030562 0.057140 + 10.61980 11.87470 8.05752 -0.217582 -0.017700 0.081690 + 11.59790 10.47580 15.70440 0.052212 0.111065 -0.147872 + 2.78621 9.35080 14.23730 0.051236 -0.112367 -0.060615 + 12.29460 13.23340 1.36418 -0.009521 0.123977 -0.122597 + 0.09960 14.65110 13.14720 -0.081131 -0.140016 -0.162668 + 3.15929 16.21800 8.35284 0.361308 -0.104648 0.184244 + 7.94826 12.52530 14.33700 -0.258761 0.156273 0.069279 + 7.65482 8.68851 0.81212 0.100732 0.150337 0.106000 + 0.62563 10.31410 7.84055 0.294912 -0.092606 0.015175 + 14.99890 15.95460 0.39326 -0.139982 -0.039730 0.090334 + 0.45658 10.89360 11.52780 -0.091555 -0.013441 0.325920 + 16.26600 15.66480 5.16316 -0.193596 0.084901 -0.195740 + 14.09550 9.58972 1.93880 0.051820 0.187096 -0.218634 + 13.97790 16.29400 11.15990 0.231141 -0.139324 -0.103359 + 5.94732 6.74107 10.25420 0.111221 0.019282 0.182691 + 9.95216 10.37290 4.07868 -0.103964 -0.139984 -0.168783 + 6.42557 8.32868 13.77440 -0.032799 -0.154528 -0.052520 + 5.56882 2.96081 3.77201 0.218538 -0.117911 -0.282919 + 11.11210 16.12110 8.45857 -0.121496 -0.163629 0.166197 + 0.52981 14.58320 9.10153 -0.007922 -0.109228 -0.374308 + 11.98310 16.74630 4.47126 0.084416 -0.116018 -0.325843 + 3.91730 8.73486 3.85259 0.172460 -0.068733 0.118860 + 7.37512 6.78973 4.30079 0.077925 -0.238617 0.105563 + 5.05786 14.15130 8.74219 -0.180353 0.291217 0.306934 + 5.45695 16.31520 4.74010 -0.146186 -0.087173 0.079378 + 1.71947 4.87185 2.75060 -0.059134 0.153696 0.208307 + 9.13768 16.28380 2.18581 -0.064033 -0.022755 0.037567 + 10.33090 6.78841 12.64690 -0.064125 -0.144775 -0.036721 + 13.21820 5.24102 9.99236 -0.051356 0.007097 -0.131110 + 4.24042 9.99143 9.94384 0.194915 -0.214001 -0.085939 + 14.85230 13.44460 8.96760 -0.249568 0.063245 0.059034 + 4.33523 0.31196 11.96120 0.135357 -0.208613 0.124651 + 14.15990 5.48752 3.04036 -0.179311 0.038177 0.035486 + 11.37350 11.57670 12.12440 -0.002153 -0.289508 -0.227303 + 7.65623 16.36310 11.71910 -0.155484 -0.096662 0.008609 + 16.72380 6.87039 9.59916 -0.182536 0.153589 -0.453468 + 13.05050 14.18230 14.25170 0.227345 -0.307446 0.118582 + 0.58358 8.20995 4.52759 0.233516 -0.287366 -0.012896 + 3.65244 13.34980 12.49300 -0.147788 0.227854 -0.085980 + 15.12230 7.72965 6.06703 0.132926 -0.026379 0.320098 + 9.39690 7.78346 7.74351 -0.394920 0.048995 0.088174 + 12.23750 2.32272 1.03266 -0.049649 0.075728 0.098912 + 16.31300 2.99757 16.69510 -0.086532 -0.056894 -0.118978 + 12.57900 7.93959 7.63429 0.133216 0.528864 -0.019231 + 12.17980 1.14924 14.43060 -0.263049 0.209342 0.139403 + 1.38355 9.29236 0.53578 0.095837 0.049618 0.013991 + 7.53292 12.37180 10.36500 -0.202456 0.231353 -0.109708 + ----------------------------------------------------------------------------------- + total drift: -0.002252 -0.010487 -0.010067 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -522.54941862 eV + + energy without entropy= -522.48711156 energy(sigma->0) = -522.51826509 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2081: real time 0.2090 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 141.1877: real time 141.6238 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 141799. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3976. kBytes + fftplans : 8669. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 83904. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 158.663 + User time (sec): 152.568 + System time (sec): 6.096 + Elapsed time (sec): 159.509 + + Maximum memory used (kb): 796956. + Average memory used (kb): 0. + + Minor page faults: 50722 + Major page faults: 0 + Voluntary context switches: 2278 diff --git a/test_code/test_data/GST/OUTCAR_3 b/test_code/test_data/GST/OUTCAR_3 new file mode 100644 index 0000000..2d9f971 --- /dev/null +++ b/test_code/test_data/GST/OUTCAR_3 @@ -0,0 +1,4332 @@ + vasp.6.0.8 29Jun18 (build Mar 14 2019 11:44:20) complex + + executed on LinuxIFC date 2021.03.15 00:48:03 + running 64 mpi-ranks, with 1 threads/rank + distrk: each k-point on 16 cores, 4 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Ge 05Jan2001 + POTCAR: PAW_PBE Sb 06Sep2000 + POTCAR: PAW_PBE Te 08Apr2002 + POTCAR: PAW_PBE Ge 05Jan2001 + VRHFIN =Ge: s2p2 + LEXCH = PE + EATOM = 104.9960 eV, 7.7170 Ry + + TITEL = PAW_PBE Ge 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.170 partial core radius + POMASS = 72.610; ZVAL = 4.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 173.807; ENMIN = 130.355 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 385.843 + DEXC = 0.000 + RMAX = 2.342 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.318 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 10 entries + n l j E occ. + 1 0 0.50 -10959.8463 2.0000 + 2 0 0.50 -1371.6056 2.0000 + 2 1 1.50 -1198.4791 6.0000 + 3 0 0.50 -168.4733 2.0000 + 3 1 1.50 -115.6019 6.0000 + 3 2 2.50 -29.3106 10.0000 + 4 0 0.50 -11.7309 2.0000 + 4 1 0.50 -3.8952 2.0000 + 4 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -11.7309493 23 2.300 + 0 -7.4578696 23 2.300 + 1 -3.8952261 23 2.300 + 1 6.1178114 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 7 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Sb 06Sep2000 + VRHFIN =Sb: s2p3 + LEXCH = PE + EATOM = 149.9515 eV, 11.0211 Ry + + TITEL = PAW_PBE Sb 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 121.750; ZVAL = 5.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) + ENMAX = 172.069; ENMIN = 129.052 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 380.513 + DEXC = 0.000 + RMAX = 2.346 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.360 radius for radial grids + RDEPT = 2.192 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -30298.2797 2.0000 + 2 0 0.50 -4610.2252 2.0000 + 2 1 1.50 -4138.3407 6.0000 + 3 0 0.50 -903.8815 2.0000 + 3 1 1.50 -750.1337 6.0000 + 3 2 2.50 -515.7092 10.0000 + 4 0 0.50 -148.8034 2.0000 + 4 1 1.50 -101.7581 6.0000 + 4 2 2.50 -33.5048 10.0000 + 5 0 0.50 -12.8298 2.0000 + 5 1 0.50 -4.8276 3.0000 + 5 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -12.8297861 23 2.300 + 0 13.6058260 23 2.300 + 1 -4.8275512 23 2.300 + 1 -0.7245443 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + POTCAR: PAW_PBE Te 08Apr2002 + VRHFIN =Te: s2p4 + LEXCH = PE + EATOM = 223.2721 eV, 16.4100 Ry + + TITEL = PAW_PBE Te 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 127.600; ZVAL = 6.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A) + ENMAX = 174.982; ENMIN = 131.236 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 368.792 + DEXC = 0.000 + RMAX = 2.345 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.397 radius for radial grids + RDEPT = 2.174 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -31621.2075 2.0000 + 2 0 0.50 -4848.7941 2.0000 + 2 1 1.50 -4352.1960 6.0000 + 3 0 0.50 -964.9612 2.0000 + 3 1 1.50 -803.6179 6.0000 + 3 2 2.50 -559.8710 10.0000 + 4 0 0.50 -164.3522 2.0000 + 4 1 1.50 -114.3756 6.0000 + 4 2 2.50 -41.6483 10.0000 + 5 0 0.50 -15.1072 2.0000 + 5 1 0.50 -5.9526 4.0000 + 5 2 1.50 -5.4423 0.0000 + 4 3 2.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -15.1072389 23 2.300 + 0 -16.4678215 23 2.300 + 1 -5.9526306 23 2.300 + 1 -2.4873968 23 2.300 + 2 -5.4423304 23 2.300 + 3 -1.3605826 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 65.336 0.33E-03 0.23E-03 0.68E-07 + 0 7 7.963 52.220 0.32E-03 0.23E-03 0.67E-07 + 1 7 7.963 36.409 0.30E-03 0.33E-04 0.20E-06 + 1 7 7.963 21.334 0.30E-03 0.34E-04 0.20E-06 + 2 6 7.963 4.673 0.38E-03 0.24E-03 0.57E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 19.000 0.32E-03 0.28E-03 0.63E-07 + 0 7 7.963 9.057 0.39E-03 0.35E-03 0.76E-07 + 1 7 7.963 125.345 0.39E-03 0.19E-03 0.18E-06 + 1 7 7.963 79.963 0.38E-03 0.19E-03 0.18E-06 + 2 6 7.963 6.963 0.32E-03 0.22E-03 0.46E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.963 224.858 0.39E-03 0.38E-03 0.70E-07 + 0 7 7.963 205.313 0.39E-03 0.38E-03 0.71E-07 + 1 7 7.963 119.695 0.39E-03 0.18E-03 0.18E-06 + 1 7 7.963 84.282 0.39E-03 0.18E-03 0.18E-06 + 2 6 7.963 5.599 0.31E-03 0.21E-03 0.46E-07 + PAW_PBE Ge 05Jan2001 : + energy of atom 1 EATOM= -104.9960 + kinetic energy error for atom= 0.0013 (will be added to EATOM!!) + PAW_PBE Sb 06Sep2000 : + energy of atom 2 EATOM= -149.9515 + kinetic energy error for atom= 0.0023 (will be added to EATOM!!) + PAW_PBE Te 08Apr2002 : + energy of atom 3 EATOM= -223.2721 + kinetic energy error for atom= 0.0032 (will be added to EATOM!!) + + + POSCAR: Ge Sb Te + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.753 0.423 0.861- 89 2.87 82 2.93 94 2.97 86 3.00 125 3.14 + 2 0.271 0.200 0.401- 66 2.84 90 2.84 92 2.89 115 3.20 + 3 0.535 0.601 0.388- 113 2.66 97 2.67 138 2.70 98 2.72 + 4 0.933 0.557 0.583- 108 2.71 133 2.75 106 2.84 58 2.92 86 3.13 + 5 0.141 0.527 0.684- 127 2.70 100 2.71 108 2.75 54 2.76 + 6 0.559 0.308 0.323- 80 2.76 120 2.88 95 2.88 39 3.31 + 7 0.567 0.607 0.818- 99 2.72 131 2.79 104 2.83 44 3.16 + 8 0.783 0.174 0.678- 126 2.74 30 2.78 81 2.86 89 2.88 96 3.22 + 9 0.383 0.580 0.228- 119 2.81 97 2.82 75 2.93 120 3.20 + 10 0.850 0.853 0.187- 87 2.87 72 2.90 109 2.98 101 3.04 107 3.20 + 11 0.122 0.712 0.559- 106 2.79 108 2.85 117 2.97 127 3.04 + 12 0.874 0.088 0.076- 71 2.62 140 2.62 107 2.65 139 2.72 + 13 0.282 0.342 0.219- 120 2.83 73 2.85 115 2.95 119 3.06 90 3.19 + 14 0.164 0.710 0.869- 65 2.67 100 2.73 136 2.74 38 2.77 + 15 0.397 0.410 0.437- 95 2.78 138 2.82 112 2.95 120 3.18 + 16 0.919 0.246 0.525- 81 2.76 126 2.81 133 3.01 77 3.12 + 17 0.438 0.353 0.082- 105 2.78 73 2.79 91 3.00 120 3.03 + 18 0.820 0.287 0.016- 130 2.85 94 2.91 82 2.92 140 3.09 139 3.14 + 19 0.993 0.771 0.311- 109 2.65 83 2.69 87 2.73 57 2.81 + 20 0.969 0.533 0.822- 88 2.78 86 2.84 82 3.01 108 3.19 + 21 0.227 0.499 0.068- 31 2.61 143 2.68 119 2.72 73 2.74 + 22 0.170 0.153 0.206- 123 2.66 74 2.67 92 2.68 115 2.72 + 23 0.605 0.758 0.958- 68 2.75 99 2.78 101 2.93 104 3.01 64 3.19 + 24 0.961 0.020 0.597- 111 2.73 77 2.80 81 2.96 117 3.13 + 25 0.166 0.686 0.188- 75 2.79 83 2.80 76 2.81 119 3.17 + 26 0.894 0.746 0.759- 102 2.77 88 2.81 134 2.95 108 3.15 + 27 0.887 0.359 0.705- 86 2.80 126 2.81 133 2.99 89 3.06 + 28 0.321 0.907 0.804- 129 2.75 136 2.93 84 2.95 132 3.09 + 29 0.596 0.278 0.550- 96 2.78 67 2.81 95 3.02 126 3.23 + 30 0.742 0.078 0.551- 116 2.76 77 2.78 8 2.78 67 2.94 111 3.03 + 31 0.320 0.550 0.956- 21 2.61 65 2.71 105 2.80 114 2.81 100 3.28 + 32 0.206 0.343 0.559- 66 2.72 112 2.73 54 2.77 90 2.81 + 33 0.733 0.157 0.232- 139 2.93 118 2.95 71 2.98 80 3.12 130 3.43 67 3.63 + 34 0.330 0.661 0.722- 136 2.91 127 2.93 144 2.94 114 3.36 104 3.42 + 35 0.289 0.956 0.089- 84 2.92 56 2.95 52 3.03 74 3.23 122 3.28 + 36 0.578 0.057 0.375- 67 2.94 70 3.04 116 3.06 118 3.11 80 3.13 + 37 0.230 0.354 0.813- 85 2.85 79 2.86 54 3.02 114 3.44 100 3.56 + 38 0.036 0.794 0.928- 14 2.77 102 2.89 88 2.92 76 3.30 84 3.68 + 39 0.693 0.405 0.218- 130 2.86 50 2.91 48 3.00 6 3.31 + 40 0.490 0.133 0.018- 69 2.87 56 2.93 91 2.99 124 3.58 + 41 0.596 0.785 0.202- 68 2.94 101 3.00 113 3.01 78 3.13 124 3.36 72 3.38 + 42 0.566 0.609 0.606- 131 2.86 98 2.89 144 2.90 138 3.59 + 43 0.549 0.826 0.725- 104 2.86 132 2.94 144 3.08 131 3.19 64 3.47 + 44 0.521 0.441 0.891- 114 2.88 125 2.96 91 3.01 105 3.15 7 3.16 94 3.36 + 45 0.059 0.319 0.321- 123 2.84 90 2.96 135 2.99 92 3.45 137 3.72 + 46 0.458 0.912 0.525- 70 2.83 132 2.97 121 3.02 78 3.24 116 3.43 144 3.43 + 47 0.345 0.795 0.337- 78 2.88 75 2.97 122 3.02 97 3.18 121 3.20 83 3.39 + 48 0.669 0.507 0.076- 94 2.89 110 2.99 39 3.00 99 3.16 113 3.59 105 3.72 + 49 0.864 0.974 0.827- 134 2.82 111 2.94 142 2.96 102 3.16 107 3.39 + 50 0.769 0.546 0.281- 137 2.90 39 2.91 110 3.03 141 3.20 113 3.34 57 3.67 + 51 0.159 0.951 0.322- 122 2.87 103 2.93 92 3.11 83 3.29 109 3.42 74 3.54 + 52 0.437 0.889 0.017- 124 2.84 69 3.00 35 3.03 68 3.12 + 53 0.801 0.917 0.396- 72 2.93 118 3.00 116 3.08 109 3.10 77 3.25 128 3.34 + 54 0.106 0.367 0.686- 5 2.76 32 2.77 133 2.93 37 3.02 + 55 0.196 0.132 0.905- 79 2.87 62 2.91 93 2.92 85 3.24 56 3.33 84 3.61 + 56 0.322 0.123 0.056- 40 2.93 35 2.95 115 2.96 55 3.33 + 57 0.889 0.679 0.401- 19 2.81 128 2.91 106 2.96 58 3.00 72 3.07 50 3.67 + 58 0.781 0.616 0.526- 141 2.89 4 2.92 57 3.00 98 3.11 128 3.40 + 59 0.617 0.245 0.812- 125 2.87 96 2.91 89 2.98 91 3.33 142 3.52 + 60 0.388 0.232 0.620- 112 2.89 66 2.90 85 3.05 95 3.19 + 61 0.958 0.449 0.103- 110 2.93 143 2.95 82 3.04 135 3.12 130 3.24 + 62 0.068 0.034 0.964- 55 2.91 74 2.96 140 3.03 84 3.12 93 3.52 107 3.62 + 63 0.692 0.948 0.046- 101 2.95 124 2.96 64 2.99 139 3.25 107 3.29 + 64 0.626 0.929 0.883- 142 2.87 134 2.99 63 2.99 23 3.19 69 3.36 43 3.47 + 65 0.291 0.707 0.962- 14 2.67 31 2.71 104 3.64 75 3.68 + 66 0.234 0.185 0.563- 32 2.72 2 2.84 60 2.90 + 67 0.674 0.188 0.436- 29 2.81 30 2.94 36 2.94 33 3.63 + 68 0.497 0.724 0.073- 23 2.75 41 2.94 52 3.12 75 3.41 + 69 0.450 0.020 0.898- 40 2.87 52 3.00 64 3.36 132 3.62 + 70 0.420 0.061 0.460- 46 2.83 36 3.04 95 3.36 + 71 0.903 0.114 0.225- 12 2.62 33 2.98 109 3.62 + 72 0.763 0.772 0.310- 10 2.90 53 2.93 57 3.07 41 3.38 + 73 0.276 0.346 0.051- 21 2.74 17 2.79 13 2.85 123 3.65 + 74 0.116 0.025 0.132- 22 2.67 62 2.96 35 3.23 51 3.54 76 3.61 + 75 0.323 0.733 0.175- 25 2.79 9 2.93 47 2.97 68 3.41 65 3.68 + 76 0.091 0.814 0.114- 25 2.81 87 2.86 38 3.30 74 3.61 + 77 0.881 0.077 0.464- 30 2.78 24 2.80 16 3.12 53 3.25 + 78 0.508 0.842 0.354- 47 2.88 41 3.13 46 3.24 + 79 0.116 0.281 0.914- 37 2.86 55 2.87 140 3.37 + 80 0.550 0.172 0.233- 6 2.76 33 3.12 36 3.13 + 81 0.952 0.178 0.669- 16 2.76 8 2.86 24 2.96 93 3.62 + 82 0.908 0.411 0.935- 18 2.92 1 2.93 20 3.01 61 3.04 + 83 0.149 0.757 0.335- 19 2.69 25 2.80 51 3.29 47 3.39 + 84 0.212 0.922 0.939- 35 2.92 28 2.95 62 3.12 55 3.61 38 3.68 + 85 0.319 0.214 0.785- 37 2.85 60 3.05 55 3.24 91 3.49 + 86 0.830 0.512 0.729- 27 2.80 20 2.84 1 3.00 4 3.13 + 87 0.957 0.724 0.162- 19 2.73 76 2.86 10 2.87 110 3.51 + 88 0.922 0.668 0.903- 20 2.78 26 2.81 38 2.92 + 89 0.791 0.263 0.823- 1 2.87 8 2.88 59 2.98 27 3.06 142 3.56 + 90 0.213 0.357 0.394- 32 2.81 2 2.84 45 2.96 13 3.19 + 91 0.458 0.278 0.922- 40 2.99 17 3.00 44 3.01 59 3.33 85 3.49 + 92 0.123 0.128 0.355- 22 2.68 2 2.89 51 3.11 45 3.45 + 93 0.112 0.075 0.766- 129 2.82 55 2.92 62 3.52 81 3.62 + 94 0.665 0.356 0.997- 48 2.89 18 2.91 1 2.97 44 3.36 + 95 0.454 0.256 0.445- 15 2.78 6 2.88 29 3.02 60 3.19 70 3.36 + 96 0.595 0.160 0.664- 29 2.78 59 2.91 8 3.22 + 97 0.378 0.619 0.390- 3 2.67 9 2.82 47 3.18 + 98 0.626 0.701 0.475- 3 2.72 42 2.89 58 3.11 + 99 0.684 0.618 0.927- 7 2.72 23 2.78 48 3.16 + 100 0.164 0.552 0.840- 5 2.71 14 2.73 31 3.28 143 3.54 37 3.56 + 101 0.725 0.781 0.080- 23 2.93 63 2.95 41 3.00 10 3.04 + 102 0.006 0.864 0.776- 26 2.77 38 2.89 49 3.16 + 103 0.186 0.957 0.493- 121 2.83 51 2.93 117 3.19 + 104 0.469 0.739 0.846- 7 2.83 43 2.86 23 3.01 34 3.42 65 3.64 + 105 0.451 0.513 0.048- 17 2.78 31 2.80 44 3.15 48 3.72 + 106 0.037 0.608 0.463- 11 2.79 4 2.84 57 2.96 + 107 0.885 0.941 0.023- 12 2.65 10 3.20 63 3.29 49 3.39 62 3.62 + 108 0.027 0.643 0.680- 4 2.71 5 2.75 11 2.85 26 3.15 20 3.19 + 109 0.959 0.924 0.305- 19 2.65 10 2.98 53 3.10 51 3.42 71 3.62 + 110 0.831 0.566 0.114- 61 2.93 48 2.99 50 3.03 87 3.51 + 111 0.824 0.961 0.658- 24 2.73 49 2.94 30 3.03 + 112 0.351 0.398 0.605- 32 2.73 60 2.89 15 2.95 + 113 0.587 0.612 0.241- 3 2.66 41 3.01 50 3.34 48 3.59 + 114 0.379 0.491 0.813- 31 2.81 44 2.88 34 3.36 37 3.44 + 115 0.328 0.175 0.223- 22 2.72 13 2.95 56 2.96 2 3.20 + 116 0.655 0.951 0.499- 30 2.76 36 3.06 53 3.08 46 3.43 + 117 0.031 0.860 0.537- 128 2.87 11 2.97 24 3.13 103 3.19 + 118 0.707 0.988 0.264- 33 2.95 53 3.00 36 3.11 124 3.68 + 119 0.231 0.515 0.227- 21 2.72 9 2.81 13 3.06 25 3.17 135 3.44 + 120 0.435 0.401 0.254- 13 2.83 6 2.88 17 3.03 15 3.18 9 3.20 + 121 0.298 0.835 0.516- 103 2.83 46 3.02 47 3.20 144 3.45 + 122 0.322 0.962 0.280- 51 2.87 47 3.02 35 3.28 + 123 0.101 0.287 0.162- 22 2.66 45 2.84 73 3.65 + 124 0.539 0.961 0.129- 52 2.84 63 2.96 41 3.36 40 3.58 118 3.68 + 125 0.609 0.400 0.746- 59 2.87 44 2.96 1 3.14 + 126 0.780 0.309 0.590- 8 2.74 27 2.81 16 2.81 29 3.23 141 3.64 + 127 0.250 0.589 0.587- 5 2.70 34 2.93 11 3.04 + 128 0.876 0.793 0.529- 117 2.87 57 2.91 53 3.34 58 3.40 + 129 0.256 0.018 0.706- 28 2.75 93 2.82 132 3.45 + 130 0.835 0.324 0.179- 18 2.85 39 2.86 61 3.24 33 3.43 + 131 0.671 0.683 0.715- 7 2.79 42 2.86 43 3.19 + 132 0.452 0.965 0.691- 43 2.94 46 2.97 28 3.09 129 3.45 69 3.62 + 133 0.986 0.405 0.566- 4 2.75 54 2.93 27 2.99 16 3.01 + 134 0.770 0.837 0.841- 49 2.82 26 2.95 64 2.99 + 135 0.034 0.484 0.267- 137 2.91 45 2.99 61 3.12 119 3.44 + 136 0.215 0.788 0.737- 14 2.74 34 2.91 28 2.93 + 137 0.892 0.456 0.358- 50 2.90 135 2.91 141 2.99 45 3.72 + 138 0.554 0.459 0.457- 3 2.70 15 2.82 141 3.19 42 3.59 + 139 0.722 0.137 0.061- 12 2.72 33 2.93 18 3.14 63 3.25 + 140 0.962 0.177 0.985- 12 2.62 62 3.03 18 3.09 79 3.37 + 141 0.742 0.468 0.450- 58 2.89 137 2.99 138 3.19 50 3.20 126 3.64 + 142 0.718 0.068 0.851- 64 2.87 49 2.96 59 3.52 89 3.56 + 143 0.082 0.548 0.032- 21 2.68 61 2.95 100 3.54 + 144 0.444 0.730 0.612- 42 2.90 34 2.94 43 3.08 46 3.43 121 3.45 + + LATTYP: Found a simple monoclinic cell. + ALAT = 23.9738290960 + B/A-ratio = 0.7070584733 + C/A-ratio = 1.5809978703 + COS(beta) = -0.9486652895 + + Lattice vectors: + + A1 = ( -16.9541140000, 0.0000000000, -16.9500000000) + A2 = ( 0.0000000000, -16.9508990000, 0.0000000000) + A3 = ( 16.9527290000, 0.0000000000, 33.9000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple monoclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 4 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple monoclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 4 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 4871.6156 + + direct lattice vectors reciprocal lattice vectors + 16.955499000 0.000000000 0.000000000 0.058977916 0.000000000 0.000004819 + 0.000000000 16.950899000 0.000000000 0.000000000 0.058993921 0.000000000 + -0.001385000 0.000000000 16.950000000 0.000000000 0.000000000 0.058997050 + + length of vectors + 16.955499000 16.950899000 16.950000057 0.058977916 0.058993921 0.058997050 + + position of ions in fractional coordinates (direct lattice) + 0.752658035 0.423061337 0.861056047 + 0.271176640 0.199572306 0.400901475 + 0.535053409 0.601277844 0.388115044 + 0.932683104 0.557496685 0.582989381 + 0.140550692 0.526801558 0.683840708 + 0.559238441 0.307755949 0.322617109 + 0.566876408 0.606663989 0.817592920 + 0.783335223 0.173924109 0.678401180 + 0.383467695 0.580164509 0.228240708 + 0.850335249 0.852751232 0.186617109 + 0.121610954 0.711566979 0.559135693 + 0.873604761 0.088155796 0.075555162 + 0.282204253 0.342230226 0.219443068 + 0.163741800 0.710039037 0.869262537 + 0.396687569 0.409639630 0.437314454 + 0.918865729 0.246361565 0.524867847 + 0.438268022 0.352884528 0.081599410 + 0.820454895 0.286816646 0.015988732 + 0.993225299 0.771457608 0.310873746 + 0.968525798 0.533316257 0.821799410 + 0.227212653 0.498724581 0.067806490 + 0.170293718 0.153234941 0.205756932 + 0.605026525 0.758101384 0.957864307 + 0.961135187 0.019929975 0.596902655 + 0.166438036 0.686447368 0.187686136 + 0.894220277 0.746396991 0.758855457 + 0.887285972 0.359282419 0.704991150 + 0.320522794 0.907397301 0.804265487 + 0.595810379 0.277930392 0.550391150 + 0.741910552 0.078390533 0.551349853 + 0.319652270 0.549916556 0.955775811 + 0.206239528 0.343363499 0.558927434 + 0.733061370 0.157120870 0.232007670 + 0.329945488 0.660897101 0.722306785 + 0.288730153 0.956031890 0.089402950 + 0.577988816 0.056545850 0.374584071 + 0.229816063 0.353934030 0.813020649 + 0.036402847 0.794317753 0.928117994 + 0.692972974 0.405218036 0.218455457 + 0.490082576 0.133288506 0.017784425 + 0.596271415 0.785197292 0.201718584 + 0.565752096 0.609224325 0.605852507 + 0.548891796 0.825555034 0.725126844 + 0.520994642 0.441338834 0.891067847 + 0.059020076 0.318506411 0.321181711 + 0.458485854 0.912164010 0.524500295 + 0.345355628 0.795285253 0.337185251 + 0.669134260 0.507279879 0.076008850 + 0.863687072 0.973576682 0.826926254 + 0.768593628 0.546116758 0.280504425 + 0.158637412 0.950840424 0.322374631 + 0.437421689 0.889227173 0.016617699 + 0.801052683 0.916854026 0.395646608 + 0.105678969 0.367478445 0.685669617 + 0.195770351 0.131628417 0.905404130 + 0.321773909 0.123290216 0.055736932 + 0.889384351 0.679320902 0.401064307 + 0.781034422 0.616333092 0.525892035 + 0.616810179 0.244642482 0.811817109 + 0.388326433 0.231900975 0.619817109 + 0.957821591 0.448836961 0.103266667 + 0.067701669 0.033764522 0.964324484 + 0.692304226 0.948185698 0.045931976 + 0.626022483 0.929372537 0.883457227 + 0.291214198 0.706983152 0.961764012 + 0.233603292 0.185126464 0.563448378 + 0.673651846 0.187676772 0.435525664 + 0.496617734 0.724126785 0.073284956 + 0.450150347 0.020150200 0.898017699 + 0.420429809 0.061205013 0.460074336 + 0.903259255 0.114014012 0.224831858 + 0.763264398 0.771504803 0.309558702 + 0.276449620 0.345721487 0.051443658 + 0.116440242 0.024772845 0.131697935 + 0.323386077 0.733382931 0.174951622 + 0.091002805 0.814163308 0.114056047 + 0.880861315 0.077002996 0.464365782 + 0.507625287 0.841689871 0.353827139 + 0.116127850 0.280749711 0.913823009 + 0.549826542 0.171873480 0.233489086 + 0.951704607 0.178411776 0.668967552 + 0.908318628 0.410813609 0.935439528 + 0.149044546 0.757499646 0.335490265 + 0.211777358 0.921992397 0.939191740 + 0.319091565 0.214249993 0.784631268 + 0.830049897 0.512325629 0.729380531 + 0.956729375 0.723536846 0.161699705 + 0.921621373 0.668342133 0.902719764 + 0.791214702 0.262841517 0.823174041 + 0.213057464 0.356679017 0.393953982 + 0.457948023 0.278289665 0.922200590 + 0.123344704 0.128215029 0.354513864 + 0.111777940 0.075175364 0.765887906 + 0.664762561 0.356062531 0.997067847 + 0.453509295 0.256231838 0.445057227 + 0.594663711 0.159635191 0.664230088 + 0.378456595 0.618633855 0.390188791 + 0.626372505 0.700535116 0.475369912 + 0.684095657 0.618008520 0.926513274 + 0.164393472 0.551640358 0.839958702 + 0.725116463 0.780690157 0.080482596 + 0.005937423 0.864325839 0.775646018 + 0.186368595 0.956763414 0.492792920 + 0.468840905 0.738916561 0.845840708 + 0.451469247 0.512569274 0.047912625 + 0.036936079 0.608469203 0.462569322 + 0.884605763 0.941224415 0.023201003 + 0.026983750 0.642656180 0.680106195 + 0.959359668 0.924127977 0.304611209 + 0.831332562 0.565735186 0.114383481 + 0.824441197 0.961246952 0.658401180 + 0.350809957 0.397682152 0.604967552 + 0.586977315 0.611938045 0.240630088 + 0.379033110 0.491341492 0.812648968 + 0.328455577 0.174669792 0.222537463 + 0.655409266 0.951046903 0.499030678 + 0.031291246 0.860320152 0.536963422 + 0.706759816 0.987929903 0.263791150 + 0.231052757 0.515303643 0.227291445 + 0.434989936 0.400552797 0.253733923 + 0.298344173 0.834840677 0.515763422 + 0.321862383 0.962497623 0.279651917 + 0.101424013 0.287409535 0.162277286 + 0.538931859 0.960645214 0.128956342 + 0.609355902 0.400474925 0.746129794 + 0.779630047 0.309188321 0.589519764 + 0.250139056 0.589433634 0.586657227 + 0.876000922 0.793149673 0.529061947 + 0.255740475 0.018403626 0.705675516 + 0.835136048 0.323730323 0.179372271 + 0.670843760 0.682954928 0.715303835 + 0.451604968 0.965323432 0.691392330 + 0.986381135 0.405311246 0.566322124 + 0.769759977 0.836669489 0.840808260 + 0.034440033 0.484337143 0.267114454 + 0.215473506 0.787557049 0.737050147 + 0.891910981 0.456002363 0.357936873 + 0.554246898 0.459176826 0.456844248 + 0.721747227 0.137026361 0.060923894 + 0.962187204 0.176838408 0.984961652 + 0.741919999 0.468387547 0.450400590 + 0.718408767 0.067798174 0.851362832 + 0.081601478 0.548192754 0.031609440 + 0.444325875 0.729860994 0.611504425 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + 49 49 + 50 50 + 51 51 + 52 52 + 53 53 + 54 54 + 55 55 + 56 56 + 57 57 + 58 58 + 59 59 + 60 60 + 61 61 + 62 62 + 63 63 + 64 64 + 65 65 + 66 66 + 67 67 + 68 68 + 69 69 + 70 70 + 71 71 + 72 72 + 73 73 + 74 74 + 75 75 + 76 76 + 77 77 + 78 78 + 79 79 + 80 80 + 81 81 + 82 82 + 83 83 + 84 84 + 85 85 + 86 86 + 87 87 + 88 88 + 89 89 + 90 90 + 91 91 + 92 92 + 93 93 + 94 94 + 95 95 + 96 96 + 97 97 + 98 98 + 99 99 + 100 100 + 101 101 + 102 102 + 103 103 + 104 104 + 105 105 + 106 106 + 107 107 + 108 108 + 109 109 + 110 110 + 111 111 + 112 112 + 113 113 + 114 114 + 115 115 + 116 116 + 117 117 + 118 118 + 119 119 + 120 120 + 121 121 + 122 122 + 123 123 + 124 124 + 125 125 + 126 126 + 127 127 + 128 128 + 129 129 + 130 130 + 131 131 + 132 132 + 133 133 + 134 134 + 135 135 + 136 136 + 137 137 + 138 138 + 139 139 + 140 140 + 141 141 + 142 142 + 143 143 + 144 144 + +---------------------------------------------------------------------------------------- + + + + +Automatic generation of k-mesh. + generate k-points for: 2 2 2 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 -0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + 0.250000 0.250000 -0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.014744 0.014748 0.014750 2.000000 + -0.014744 0.014748 -0.014750 2.000000 + -0.014744 0.014748 0.014748 2.000000 + 0.014744 0.014748 -0.014748 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 460 + number of dos NEDOS = 301 number of ions NIONS = 144 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 343000 + max r-space proj IRMAX = 1151 max aug-charges IRDMAX= 4294 + dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 + dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 + support grid NGXF= 140 NGYF= 140 NGZF= 140 + ions per type = 32 32 80 + NGX,Y,Z is equivalent to a cutoff of 6.86, 6.87, 6.87 a.u. + NGXF,Y,Z is equivalent to a cutoff of 13.73, 13.73, 13.73 a.u. + + SYSTEM = unknown system + POSCAR = Ge Sb Te + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 21.86 21.85 21.85*2*pi/ulx,y,z + ENINI = 250.0 initial cutoff + ENAUG = 385.8 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.657E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 72.61121.75127.60 + Ionic Valenz + ZVAL = 4.00 5.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 768.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.54E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 33.83 228.30 + Fermi-wavevector in a.u.,A,eV,Ry = 0.884377 1.671231 10.641431 0.782123 + Thomas-Fermi vector in A = 2.005269 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 76 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 250.00 + volume of cell : 4871.62 + direct lattice vectors reciprocal lattice vectors + 16.955499000 0.000000000 0.000000000 0.058977916 0.000000000 0.000004819 + 0.000000000 16.950899000 0.000000000 0.000000000 0.058993921 0.000000000 + -0.001385000 0.000000000 16.950000000 0.000000000 0.000000000 0.058997050 + + length of 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+-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 43707 + k-point 2 : -0.2500 0.2500-0.2500 plane waves: 43707 + k-point 3 : -0.2500 0.2500 0.2500 plane waves: 43708 + k-point 4 : 0.2500 0.2500-0.2500 plane waves: 43708 + + maximum and minimum number of plane-waves per node : 10953 10897 + + maximum number of plane-waves: 43708 + maximum index in each direction: + IXMAX= 22 IYMAX= 21 IZMAX= 22 + IXMIN= -22 IYMIN= -22 IZMIN= -22 + + + real space projection operators: + total allocation : 15626.10 KBytes + max/ min on nodes : 3998.41 3814.48 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 141799. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3976. kBytes + fftplans : 8669. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 83904. kBytes + + INWAV: cpu time 0.0001: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 43 NGY = 43 NGZ = 43 + (NGX =140 NGY =140 NGZ =140) + gives a total of 79507 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 768.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 346 + Maximum index for augmentation-charges 384 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.105 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0145: real time 0.0145 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2012: real time 0.2078 + SETDIJ: cpu time 0.0455: real time 0.0463 + EDDAV: cpu time 11.2026: real time 11.2182 + DOS: cpu time 0.0059: real time 0.0061 + -------------------------------------------- + LOOP: cpu time 11.4553: real time 11.4784 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) : 0.2719863E+04 (-0.1784181E+05) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.05555709 + eigenvalues EBANDS = 2752.03184751 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 2719.86331486 eV + + energy without entropy = 2719.91887195 energy(sigma->0) = 2719.89109340 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 12.8451: real time 12.8909 + DOS: cpu time 0.0031: real time 0.0032 + -------------------------------------------- + LOOP: cpu time 12.8482: real time 12.8941 + + eigenvalue-minimisations : 4336 + total energy-change (2. order) :-0.2936986E+04 (-0.2838112E+04) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04131527 + eigenvalues EBANDS = -184.96809647 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -217.12238730 eV + + energy without entropy = -217.08107202 energy(sigma->0) = -217.10172966 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 12.9309: real time 12.9744 + DOS: cpu time 0.0028: real time 0.0028 + -------------------------------------------- + LOOP: cpu time 12.9337: real time 12.9773 + + eigenvalue-minimisations : 4384 + total energy-change (2. order) :-0.2954881E+03 (-0.2866531E+03) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04479234 + eigenvalues EBANDS = -480.45268144 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -512.61044934 eV + + energy without entropy = -512.56565700 energy(sigma->0) = -512.58805317 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 14.2853: real time 14.3299 + DOS: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 14.2881: real time 14.3327 + + eigenvalue-minimisations : 5000 + total energy-change (2. order) :-0.1410968E+02 (-0.1394853E+02) + number of electron 768.0000000 magnetization + augmentation part 768.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04844885 + eigenvalues EBANDS = -494.55870378 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -526.72012819 eV + + energy without entropy = -526.67167933 energy(sigma->0) = -526.69590376 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 13.9537: real time 13.9714 + DOS: cpu time 0.0030: real time 0.0030 + CHARGE: cpu time 0.4945: real time 0.4947 + MIXING: cpu time 0.0244: real time 0.0252 + -------------------------------------------- + LOOP: cpu time 14.4758: real time 14.4943 + + eigenvalue-minimisations : 4800 + total energy-change (2. order) :-0.4072750E+00 (-0.4047398E+00) + number of electron 768.0000100 magnetization + augmentation part -144.2576950 magnetization + + Broyden mixing: + rms(total) = 0.47619E+01 rms(broyden)= 0.47618E+01 + rms(prec ) = 0.48415E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2504.19253321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3971.61977372 + PAW double counting = 24677.92343082 -19408.96169433 + entropy T*S EENTRO = -0.04865644 + eigenvalues EBANDS = -494.96577120 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -527.12740320 eV + + energy without entropy = -527.07874676 energy(sigma->0) = -527.10307498 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1927: real time 0.2192 + SETDIJ: cpu time 0.0394: real time 0.0394 + EDDIAG: cpu time 1.4751: real time 1.4770 + RMM-DIIS: cpu time 4.5517: real time 4.5565 + ORTHCH: cpu time 0.3326: real time 0.3336 + DOS: cpu time 0.0029: real time 0.0029 + CHARGE: cpu time 0.5125: real time 0.5126 + MIXING: cpu time 0.0167: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 7.1234: real time 7.1579 + + eigenvalue-minimisations : 3963 + total energy-change (2. order) : 0.4259908E+01 (-0.1051885E+01) + number of electron 768.0000099 magnetization + augmentation part -143.7835496 magnetization + + Broyden mixing: + rms(total) = 0.28698E+01 rms(broyden)= 0.28698E+01 + rms(prec ) = 0.28934E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4267 + 2.4267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2540.64193435 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3965.88547551 + PAW double counting = 33197.45773176 -27932.32083598 + entropy T*S EENTRO = -0.06059159 + eigenvalues EBANDS = -456.15398477 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.86749557 eV + + energy without entropy = -522.80690397 energy(sigma->0) = -522.83719977 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1648: real time 0.1909 + SETDIJ: cpu time 0.0390: real time 0.0390 + EDDIAG: cpu time 1.4701: real time 1.4721 + RMM-DIIS: cpu time 4.9047: real time 4.9099 + ORTHCH: cpu time 0.3331: real time 0.3340 + DOS: cpu time 0.0027: real time 0.0028 + CHARGE: cpu time 0.4922: real time 0.4923 + MIXING: cpu time 0.0146: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 7.4213: real time 7.4554 + + eigenvalue-minimisations : 4290 + total energy-change (2. order) :-0.3060326E-01 (-0.6500695E+00) + number of electron 768.0000098 magnetization + augmentation part -143.5914038 magnetization + + Broyden mixing: + rms(total) = 0.38567E+00 rms(broyden)= 0.38566E+00 + rms(prec ) = 0.49315E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7761 + 1.0294 2.5229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2580.07249294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3958.09505497 + PAW double counting = 48125.31791828 -42864.27526073 + entropy T*S EENTRO = -0.05066729 + eigenvalues EBANDS = -420.46013604 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.89809882 eV + + energy without entropy = -522.84743153 energy(sigma->0) = -522.87276517 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1903: real time 0.1913 + SETDIJ: cpu time 0.0392: real time 0.0392 + EDDIAG: cpu time 1.4979: real time 1.4989 + RMM-DIIS: cpu time 4.8490: real time 4.8553 + ORTHCH: cpu time 0.3324: real time 0.3325 + DOS: cpu time 0.0033: real time 0.0033 + CHARGE: cpu time 0.4910: real time 0.4918 + MIXING: cpu time 0.0137: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 7.4167: real time 7.4261 + + eigenvalue-minimisations : 4253 + total energy-change (2. order) : 0.2453293E+00 (-0.1036238E+00) + number of electron 768.0000099 magnetization + augmentation part -143.6412856 magnetization + + Broyden mixing: + rms(total) = 0.18200E+00 rms(broyden)= 0.18200E+00 + rms(prec ) = 0.27568E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4708 + 2.5631 1.2256 0.6236 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2582.51056780 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.49707849 + PAW double counting = 49574.89438434 -44313.90744396 + entropy T*S EENTRO = -0.05667642 + eigenvalues EBANDS = -418.31298204 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.65276949 eV + + energy without entropy = -522.59609307 energy(sigma->0) = -522.62443128 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1640: real time 0.1900 + SETDIJ: cpu time 0.0391: real time 0.0391 + EDDIAG: cpu time 1.4949: real time 1.4969 + RMM-DIIS: cpu time 4.7965: real time 4.8018 + ORTHCH: cpu time 0.3333: real time 0.3334 + DOS: cpu time 0.0032: real time 0.0032 + CHARGE: cpu time 0.4967: real time 0.4977 + MIXING: cpu time 0.0139: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 7.3417: real time 7.3760 + + eigenvalue-minimisations : 4215 + total energy-change (2. order) : 0.9913685E-01 (-0.2130653E-01) + number of electron 768.0000099 magnetization + augmentation part -143.7024842 magnetization + + Broyden mixing: + rms(total) = 0.88111E-01 rms(broyden)= 0.88108E-01 + rms(prec ) = 0.11339E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3781 + 2.5780 1.1839 1.1839 0.5665 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2581.41430412 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.34063346 + PAW double counting = 49925.96262621 -44664.88927711 + entropy T*S EENTRO = -0.06186213 + eigenvalues EBANDS = -419.54777691 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.55363264 eV + + energy without entropy = -522.49177052 energy(sigma->0) = -522.52270158 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1637: real time 0.1890 + SETDIJ: cpu time 0.0391: real time 0.0391 + EDDIAG: cpu time 1.4731: real time 1.4750 + RMM-DIIS: cpu time 5.0224: real time 5.0389 + ORTHCH: cpu time 0.3320: real time 0.3330 + DOS: cpu time 0.0028: real time 0.0028 + CHARGE: cpu time 0.4890: real time 0.4890 + MIXING: cpu time 0.0149: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 7.5371: real time 7.5817 + + eigenvalue-minimisations : 4420 + total energy-change (2. order) : 0.5573374E-02 (-0.3841498E-02) + number of electron 768.0000099 magnetization + augmentation part -143.7240723 magnetization + + Broyden mixing: + rms(total) = 0.54404E-01 rms(broyden)= 0.54403E-01 + rms(prec ) = 0.63416E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3566 + 2.5677 1.5053 1.5053 0.7172 0.4876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2581.81439207 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.26252170 + PAW double counting = 49974.83894975 -44713.72390439 + entropy T*S EENTRO = -0.06167821 + eigenvalues EBANDS = -419.26210752 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.54805927 eV + + energy without entropy = -522.48638106 energy(sigma->0) = -522.51722016 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1638: real time 0.1900 + SETDIJ: cpu time 0.0380: real time 0.0380 + EDDIAG: cpu time 1.4741: real time 1.4751 + RMM-DIIS: cpu time 4.9801: real time 4.9861 + ORTHCH: cpu time 0.3330: real time 0.3330 + DOS: cpu time 0.0026: real time 0.0026 + CHARGE: cpu time 0.4880: real time 0.4889 + MIXING: cpu time 0.0147: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 7.4941: real time 7.5285 + + eigenvalue-minimisations : 4363 + total energy-change (2. order) :-0.1168281E-03 (-0.9192955E-03) + number of electron 768.0000099 magnetization + augmentation part -143.7244831 magnetization + + Broyden mixing: + rms(total) = 0.26538E-01 rms(broyden)= 0.26538E-01 + rms(prec ) = 0.29477E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3575 + 2.5842 2.0959 1.4051 0.9268 0.6566 0.4763 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2582.42952153 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.19216163 + PAW double counting = 49951.56231080 -44690.40591943 + entropy T*S EENTRO = -0.06250740 + eigenvalues EBANDS = -418.75797178 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.54817610 eV + + energy without entropy = -522.48566870 energy(sigma->0) = -522.51692240 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1640: real time 0.1909 + SETDIJ: cpu time 0.0391: real time 0.0391 + EDDIAG: cpu time 1.4866: real time 1.4886 + RMM-DIIS: cpu time 4.9179: real time 4.9230 + ORTHCH: cpu time 0.3324: real time 0.3325 + DOS: cpu time 0.0027: real time 0.0027 + CHARGE: cpu time 0.4865: real time 0.4875 + MIXING: cpu time 0.0150: real time 0.0150 + -------------------------------------------- + LOOP: cpu time 7.4444: real time 7.4794 + + eigenvalue-minimisations : 4311 + total energy-change (2. order) :-0.9582877E-03 (-0.2686062E-03) + number of electron 768.0000099 magnetization + augmentation part -143.7244101 magnetization + + Broyden mixing: + rms(total) = 0.87944E-02 rms(broyden)= 0.87942E-02 + rms(prec ) = 0.10721E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3519 + 2.6174 2.4132 1.2460 1.2460 0.8437 0.6235 0.4737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2583.01817408 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.13332170 + PAW double counting = 49927.48546072 -44666.29464642 + entropy T*S EENTRO = -0.06227389 + eigenvalues EBANDS = -418.26377388 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.54913438 eV + + energy without entropy = -522.48686049 energy(sigma->0) = -522.51799744 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1634: real time 0.1883 + SETDIJ: cpu time 0.0391: real time 0.0391 + EDDIAG: cpu time 1.4692: real time 1.4711 + RMM-DIIS: cpu time 4.2233: real time 4.2282 + ORTHCH: cpu time 0.3327: real time 0.3327 + DOS: cpu time 0.0030: real time 0.0030 + CHARGE: cpu time 0.4893: real time 0.4894 + MIXING: cpu time 0.0154: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 6.7352: real time 6.7669 + + eigenvalue-minimisations : 3612 + total energy-change (2. order) :-0.1938633E-03 (-0.5652493E-04) + number of electron 768.0000099 magnetization + augmentation part -143.7248672 magnetization + + Broyden mixing: + rms(total) = 0.38057E-02 rms(broyden)= 0.38056E-02 + rms(prec ) = 0.44856E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3366 + 2.5456 2.5190 1.4867 1.3765 0.9463 0.7238 0.6219 0.4732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2583.29296281 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.11061340 + PAW double counting = 49917.52712816 -44656.32241789 + entropy T*S EENTRO = -0.06234790 + eigenvalues EBANDS = -418.02570928 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -522.54932825 eV + + energy without entropy = -522.48698035 energy(sigma->0) = -522.51815430 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1634: real time 0.1883 + SETDIJ: cpu time 0.0390: real time 0.0390 + EDDIAG: cpu time 1.4973: real time 1.4984 + RMM-DIIS: cpu time 3.2787: real time 3.2828 + ORTHCH: cpu time 0.3326: real time 0.3326 + DOS: cpu time 0.0031: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 5.3140: real time 5.3442 + + eigenvalue-minimisations : 2710 + total energy-change (2. order) :-0.9036923E-04 (-0.1582626E-04) + number of electron 768.0000099 magnetization + augmentation part -143.7248672 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 235.51332905 + Ewald energy TEWEN = -25080.49233355 + -Hartree energ DENC = -2583.50231627 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -3957.09580045 + PAW double counting = 49911.23563160 -44650.02608680 + entropy T*S EENTRO = -0.06230706 + eigenvalues EBANDS = -417.83613451 + atomic energy EATOM = 26019.71659938 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 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+ +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -522.54941862 eV + + energy without entropy= -522.48711156 energy(sigma->0) = -522.51826509 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2082: real time 0.2082 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 141.0897: real time 141.5730 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 141799. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 3976. kBytes + fftplans : 8669. kBytes + grid : 14958. kBytes + one-center: 292. kBytes + wavefun : 83904. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 158.512 + User time (sec): 152.449 + System time (sec): 6.062 + Elapsed time (sec): 159.494 + + Maximum memory used (kb): 796848. + Average memory used (kb): 0. + + Minor page faults: 50653 + Major page faults: 0 + Voluntary context switches: 2421 diff --git a/test_code/test_data/GST/README b/test_code/test_data/GST/README new file mode 100644 index 0000000..3655323 --- /dev/null +++ b/test_code/test_data/GST/README @@ -0,0 +1,16 @@ +[OUTCAR] +OUTCAR_1 : contain 9 snapshot of GST +OUTCAT_2 : contain 1 snapshot of GST +OUTCAT_2 : contain 1 snapshot of GST + +[str_list] +parsing OUTCAR_1 ::3 with weight 1 --- extract total 3snapshot from this files +parsing OUTCAR_2 :: with weight 3 +parsing OUTCAR_3 :: with weight 3 + +[data.pickle] +data1.pickle : 1st snapshot of OUTCAR_1 +data2.pickle : 4th snapshot of OUTCAR_1 +data3.pickle : 7th snapshot of OUTCAR_1 +data4.pickle : 1st snapshot of OUTCAR_2 +data5.pickle : 1st snapshot of OUTCAR_3 \ No newline at end of file diff --git a/test_code/test_data/GST/data1.pickle b/test_code/test_data/GST/data1.pickle new file mode 100644 index 0000000..fa2c6ef Binary files /dev/null and b/test_code/test_data/GST/data1.pickle differ diff --git a/test_code/test_data/GST/data2.pickle b/test_code/test_data/GST/data2.pickle new file mode 100644 index 0000000..23f63c6 Binary files /dev/null and b/test_code/test_data/GST/data2.pickle differ diff --git a/test_code/test_data/GST/data3.pickle b/test_code/test_data/GST/data3.pickle new file mode 100644 index 0000000..dbb535e Binary files /dev/null and b/test_code/test_data/GST/data3.pickle differ diff --git a/test_code/test_data/GST/data4.pickle b/test_code/test_data/GST/data4.pickle new file mode 100644 index 0000000..bb012b7 Binary files /dev/null and b/test_code/test_data/GST/data4.pickle differ diff --git a/test_code/test_data/GST/data5.pickle b/test_code/test_data/GST/data5.pickle new file mode 100644 index 0000000..1bd1f3a Binary files /dev/null and b/test_code/test_data/GST/data5.pickle differ diff --git a/test_code/test_data/GST/input.yaml b/test_code/test_data/GST/input.yaml new file mode 100644 index 0000000..92335fc --- /dev/null +++ b/test_code/test_data/GST/input.yaml @@ -0,0 +1,75 @@ +atom_types: +- Ge +- Sb +- Te +generate_features: true +preprocess: false +train_model: false +neural_network: + pca: true + pca_whiten: true +# dropout: 0.5 + weight_initializer: + type: he normal + save_criteria: [] + batch_size: 20 + continue: false + double_precision: true + energy_coeff: 1.0 + force_coeff: 0.1 +# normal_stress_coeff: 0.000001 +# shear_stress_coeff: 0.000001 + full_batch: false + cache: false + learning_rate: 0.0001 +# decay_rate: 0.95 +# decay_steps: 10000 +# learning_rate: 0.01 +# staircase: true + loss_scale: 1.0 + acti_func: tanh + method: Adam + nodes: 30-30 + optimizer: {} + print_structure_rmse: true + regularization: + type: l2 + params: + coeff: 1.0e-8 + save_interval: 200 + show_interval: 200 + test: false + total_iteration: 50000 + train: true + use_force: true + use_stress: true + intra_op_parallelism_threads: 20 + inter_op_parallelism_threads: 2 +symmetry_function: +# atomic_weights: +# type: gdf +# params: +# sigma: 0.07 +# weight_modifier: +# type: modified sigmoid +# params: +# Sb: +# b: 1.0 +# c: 100.0 +# Te: +# b: 1.0 +# c: 150.0 + compress_outcar: true + data_per_tfrecord: 6000 + num_parallel_calls: 40 + params: + Ge: params_Ge + Sb: params_Sb + Te: params_Te + remain_pickle: true + valid_rate: 0.1 +# scale_type: uniform gas +# scale_rho: +# Ag: 0.0367 +# Au: 0.0285 +# F: 0.06 diff --git a/test_code/test_data/GST/params_Ge b/test_code/test_data/GST/params_Ge new file mode 100644 index 0000000..39862fa --- /dev/null +++ b/test_code/test_data/GST/params_Ge @@ -0,0 +1,132 @@ +2 1 0 6.0 0.003214 0.0 0.0 +2 1 0 6.0 0.035711 0.0 0.0 +2 1 0 6.0 0.071421 0.0 0.0 +2 1 0 6.0 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b/test_code/test_data/SiO2/OUTCAR_comp new file mode 100644 index 0000000..a42ce25 --- /dev/null +++ b/test_code/test_data/SiO2/OUTCAR_comp @@ -0,0 +1,564999 @@ + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE O 08Apr2002 + ions per type = 24 48 + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 +--------------------------------------- Iteration 1( 1) --------------------------------------- +--------------------------------------- Iteration 1( 2) --------------------------------------- +--------------------------------------- Iteration 1( 3) --------------------------------------- +--------------------------------------- Iteration 1( 4) --------------------------------------- +--------------------------------------- Iteration 1( 5) --------------------------------------- +--------------------------------------- Iteration 1( 6) --------------------------------------- +--------------------------------------- Iteration 1( 7) --------------------------------------- +--------------------------------------- Iteration 1( 8) --------------------------------------- +--------------------------------------- Iteration 1( 9) --------------------------------------- +--------------------------------------- Iteration 1( 10) --------------------------------------- +--------------------------------------- Iteration 1( 11) --------------------------------------- +--------------------------------------- Iteration 1( 12) --------------------------------------- +--------------------------------------- Iteration 1( 13) --------------------------------------- +--------------------------------------- Iteration 1( 14) --------------------------------------- +--------------------------------------- Iteration 1( 15) --------------------------------------- +--------------------------------------- Iteration 1( 16) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.66607 -4442.79247 -4665.41194 435.64724 331.71858 33.59305 + Hartree 2993.48092 3357.56042 3164.24427 265.47565 180.88155 -55.47370 + E(xc) -1797.89925 -1798.29061 -1798.35902 -0.18063 -0.01578 0.01259 + Local -3650.22426 -4634.89898 -4225.67550 -695.08837 -500.88066 30.13121 + n-local -426.63023 -407.44235 -408.06008 9.43301 8.21422 7.25793 + augment 216.71375 214.40761 215.12569 -0.82570 -1.55110 -1.25685 + Kinetic 7210.94303 7173.73280 7192.26248 -7.75185 -27.53072 -22.11036 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 2( 10) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.68761 -4429.55323 -4671.13217 433.59634 315.35237 34.33972 + Hartree 2993.28844 3360.31124 3157.73932 259.34629 174.40416 -53.08741 + E(xc) -1797.64426 -1798.11655 -1798.16293 -0.20101 -0.02264 0.01046 + Local -3639.39775 -4649.71298 -4213.22086 -686.34346 -479.21221 26.84520 + n-local -428.10665 -406.78551 -408.18321 9.85061 7.62165 7.15939 + augment 216.79661 214.30912 215.09098 -0.82167 -1.45515 -1.22498 + Kinetic 7210.89160 7171.91383 7191.22171 -7.37493 -25.92713 -21.46469 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.91319 19.13874 30.12565 8.05217 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1) --------------------------------------- +--------------------------------------- Iteration 3( 2) --------------------------------------- +--------------------------------------- Iteration 3( 3) --------------------------------------- +--------------------------------------- Iteration 3( 4) --------------------------------------- +--------------------------------------- Iteration 3( 5) --------------------------------------- +--------------------------------------- Iteration 3( 6) --------------------------------------- +--------------------------------------- Iteration 3( 7) --------------------------------------- +--------------------------------------- Iteration 3( 8) --------------------------------------- +--------------------------------------- Iteration 3( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 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+--------------------------------------- Iteration 6( 8) --------------------------------------- +--------------------------------------- Iteration 6( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.41810 -4428.67286 -4741.60796 366.32832 252.02535 9.00711 + Hartree 3008.61165 3356.89873 3114.27684 214.59771 148.96537 -45.22386 + E(xc) -1796.41376 -1796.79835 -1796.73800 -0.19685 -0.03444 0.12826 + Local -3686.82669 -4645.94068 -4102.77105 -576.81020 -394.53273 40.34202 + n-local -426.17036 -406.32961 -410.59439 8.72655 5.62941 3.62389 + augment 216.26381 213.67768 214.81093 -0.52922 -1.11340 -0.87310 + Kinetic 7204.64059 7164.36288 7188.10279 -2.45165 -20.39430 -16.48400 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+ energy without entropy= -555.77765086 energy(sigma->0) = -555.77765086 +--------------------------------------- Iteration 11( 1) --------------------------------------- +--------------------------------------- Iteration 11( 2) --------------------------------------- +--------------------------------------- Iteration 11( 3) --------------------------------------- +--------------------------------------- Iteration 11( 4) --------------------------------------- +--------------------------------------- Iteration 11( 5) --------------------------------------- +--------------------------------------- Iteration 11( 6) --------------------------------------- +--------------------------------------- Iteration 11( 7) --------------------------------------- +--------------------------------------- Iteration 11( 8) --------------------------------------- +--------------------------------------- Iteration 11( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.94651 -4457.07196 -4861.08271 220.17097 237.49739 -7.14001 + Hartree 3033.12922 3384.83865 3032.31198 161.54678 135.18461 -27.43783 + E(xc) -1794.88543 -1794.88072 -1794.90032 0.10792 -0.14510 0.21300 + Local -3814.41206 -4653.14962 -3904.86200 -389.70244 -364.93002 32.84847 + n-local -418.30319 -410.08855 -412.15813 1.00378 6.31539 0.83286 + augment 214.71828 213.28371 214.36409 0.20940 -1.04002 -0.40074 + Kinetic 7187.58258 7161.98953 7185.88235 5.97627 -18.66027 -8.18620 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.65570 1.69383 16.32807 -0.68730 -5.77803 -9.27045 + in kB 25.91767 2.99543 28.87515 -1.21545 -10.21808 -16.39421 + external pressure = 19.26 kB Pullay stress = 0.00 kB + direct 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+--------------------------------------- Iteration 12( 3) --------------------------------------- +--------------------------------------- Iteration 12( 4) --------------------------------------- +--------------------------------------- Iteration 12( 5) --------------------------------------- +--------------------------------------- Iteration 12( 6) --------------------------------------- +--------------------------------------- Iteration 12( 7) --------------------------------------- +--------------------------------------- Iteration 12( 8) --------------------------------------- +--------------------------------------- Iteration 12( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.93195 -4455.74248 -4881.26221 208.22706 243.28597 -5.42722 + Hartree 3038.95304 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--------------------------------------- +--------------------------------------- Iteration 13( 6) --------------------------------------- +--------------------------------------- Iteration 13( 7) --------------------------------------- +--------------------------------------- Iteration 13( 8) --------------------------------------- +--------------------------------------- Iteration 13( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.08863 -4451.92459 -4898.69109 206.03816 250.81176 -3.84393 + Hartree 3045.73470 3402.68703 3006.56642 150.84104 138.70229 -28.61041 + E(xc) -1794.52042 -1794.55645 -1794.58406 0.10473 -0.18015 0.15185 + Local -3860.07006 -4678.08050 -3842.44769 -364.87139 -380.40681 30.70051 + n-local -417.06757 -410.68828 -412.67794 0.94492 7.08690 1.73007 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--------------------------------------- +--------------------------------------- Iteration 14( 8) --------------------------------------- +--------------------------------------- Iteration 14( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.61111 -4445.86782 -4912.78600 212.91046 259.64672 -3.32742 + Hartree 3053.43097 3410.53290 2997.87636 147.74812 142.73525 -33.74832 + E(xc) -1794.44653 -1794.54644 -1794.58471 0.05790 -0.18235 0.09563 + Local -3881.45384 -4692.47617 -3819.91025 -367.01888 -392.80596 36.00918 + n-local -417.20248 -410.82533 -412.69537 2.11393 7.25132 2.70473 + augment 214.31073 213.29390 214.38435 0.12444 -1.10831 -0.38028 + Kinetic 7181.61480 7163.22817 7186.69174 4.88404 -19.92171 -6.03629 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 16( 3) --------------------------------------- +--------------------------------------- Iteration 16( 4) --------------------------------------- +--------------------------------------- Iteration 16( 5) --------------------------------------- +--------------------------------------- Iteration 16( 6) --------------------------------------- +--------------------------------------- Iteration 16( 7) --------------------------------------- +--------------------------------------- Iteration 16( 8) --------------------------------------- +--------------------------------------- Iteration 16( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.96996 -4426.93592 -4929.82666 245.81089 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--------------------------------------- +--------------------------------------- Iteration 20( 3) --------------------------------------- +--------------------------------------- Iteration 20( 4) --------------------------------------- +--------------------------------------- Iteration 20( 5) --------------------------------------- +--------------------------------------- Iteration 20( 6) --------------------------------------- +--------------------------------------- Iteration 20( 7) --------------------------------------- +--------------------------------------- Iteration 20( 8) --------------------------------------- +--------------------------------------- Iteration 20( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.63523 -4369.41164 -4923.68430 319.30481 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--------------------------------------- +--------------------------------------- Iteration 22( 8) --------------------------------------- +--------------------------------------- Iteration 22( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.90253 -4346.87140 -4901.18020 331.64058 352.48792 -47.91870 + Hartree 3090.33985 3447.97559 3034.81975 168.26810 204.86297 -119.18965 + E(xc) -1796.00916 -1797.01271 -1796.87518 -0.39093 0.05084 -0.30087 + Local -3925.48162 -4820.90963 -3868.77218 -492.68767 -548.11665 174.64434 + n-local -425.94440 -404.81792 -413.56524 11.88157 6.31467 9.33220 + augment 215.65558 213.71569 215.32971 -0.71544 -1.21910 -0.81139 + Kinetic 7193.92554 7167.50694 7198.28971 -3.76123 -24.12156 -8.93299 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 24( 3) --------------------------------------- +--------------------------------------- Iteration 24( 4) --------------------------------------- +--------------------------------------- Iteration 24( 5) --------------------------------------- +--------------------------------------- Iteration 24( 6) --------------------------------------- +--------------------------------------- Iteration 24( 7) --------------------------------------- +--------------------------------------- Iteration 24( 8) --------------------------------------- +--------------------------------------- Iteration 24( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4916.37656 -4343.45825 -4869.61302 323.54667 372.64370 -60.48146 + Hartree 3079.42437 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5) --------------------------------------- +--------------------------------------- Iteration 25( 6) --------------------------------------- +--------------------------------------- Iteration 25( 7) --------------------------------------- +--------------------------------------- Iteration 25( 8) --------------------------------------- +--------------------------------------- Iteration 25( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.67947 -4351.04317 -4853.94345 314.57022 383.89213 -68.68117 + Hartree 3071.08581 3457.38544 3059.87535 195.18961 223.51997 -131.48497 + E(xc) -1796.54805 -1797.44098 -1797.47424 -0.23803 0.11475 -0.29359 + Local -3880.63168 -4827.09016 -3937.48868 -508.58183 -598.79868 207.55438 + n-local -425.08086 -405.50693 -410.67427 7.55058 6.57647 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in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.73098 -4383.68429 -4829.20059 294.75868 412.21873 -92.14014 + Hartree 3051.57983 3448.14430 3074.01157 212.81715 234.09116 -132.50012 + E(xc) -1796.34328 -1797.03838 -1797.14558 -0.12706 0.08982 -0.20895 + Local -3851.65826 -4787.48218 -3974.89230 -511.22727 -636.50288 228.81685 + n-local -423.56178 -407.73806 -410.48998 4.21130 8.09130 6.84265 + augment 215.60868 213.73746 215.06336 -0.05905 -1.49091 -0.60762 + Kinetic 7196.21705 7170.32335 7197.49175 3.81102 -28.14974 -7.51059 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 16.88408 13.03500 31.61103 4.18477 -11.65252 2.69208 + in kB 29.85842 23.05158 55.90211 7.40050 -20.60674 4.76077 + external pressure = 36.27 kB Pullay stress = 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--------------------------------------- +--------------------------------------- Iteration 28( 3) --------------------------------------- +--------------------------------------- Iteration 28( 4) --------------------------------------- +--------------------------------------- Iteration 28( 5) --------------------------------------- +--------------------------------------- Iteration 28( 6) --------------------------------------- +--------------------------------------- Iteration 28( 7) --------------------------------------- +--------------------------------------- Iteration 28( 8) --------------------------------------- +--------------------------------------- Iteration 28( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.20560 -4406.38476 -4820.83350 286.27708 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--------------------------------------- +--------------------------------------- Iteration 30( 8) --------------------------------------- +--------------------------------------- Iteration 30( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.32082 -4456.47959 -4811.10738 275.24289 466.62080 -136.15635 + Hartree 3026.74472 3398.00555 3095.29288 227.60242 249.15234 -126.71363 + E(xc) -1795.38432 -1795.94913 -1795.94445 -0.08508 0.00906 0.00017 + Local -3820.63418 -4666.08079 -4015.00534 -510.99658 -701.69316 259.09221 + n-local -421.40189 -409.19084 -412.48548 1.83322 11.35828 1.73273 + augment 215.12734 213.52407 214.81605 0.25025 -1.87966 -0.16660 + Kinetic 7190.79671 7167.17658 7193.20884 8.32692 -32.52105 -2.76692 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 32( 3) --------------------------------------- +--------------------------------------- Iteration 32( 4) --------------------------------------- +--------------------------------------- Iteration 32( 5) --------------------------------------- +--------------------------------------- Iteration 32( 6) --------------------------------------- +--------------------------------------- Iteration 32( 7) --------------------------------------- +--------------------------------------- Iteration 32( 8) --------------------------------------- +--------------------------------------- Iteration 32( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.34537 -4504.08933 -4806.47482 272.72370 494.34223 -149.07603 + Hartree 3014.80707 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--------------------------------------- +--------------------------------------- Iteration 33( 6) --------------------------------------- +--------------------------------------- Iteration 33( 7) --------------------------------------- +--------------------------------------- Iteration 33( 8) --------------------------------------- +--------------------------------------- Iteration 33( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.39160 -4525.54644 -4802.41261 274.35503 500.80584 -143.87052 + Hartree 3009.12096 3317.71105 3120.51870 223.75073 255.31743 -105.79093 + E(xc) -1794.05179 -1794.82130 -1794.46108 -0.17176 -0.00348 0.18090 + Local -3784.97823 -4513.38882 -4052.46080 -505.66955 -737.79153 239.39711 + n-local -422.29847 -407.21346 -416.05914 2.74824 13.48232 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--------------------------------------- +--------------------------------------- Iteration 34( 8) --------------------------------------- +--------------------------------------- Iteration 34( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.28210 -4545.49255 -4794.60583 277.38492 502.02165 -129.13706 + Hartree 3003.43877 3290.22339 3131.62994 219.48872 253.95980 -93.90767 + E(xc) -1793.63478 -1794.49596 -1794.01169 -0.20240 0.03192 0.21195 + Local -3768.05778 -4464.29555 -4072.56515 -503.26947 -737.02437 211.93176 + n-local -423.57166 -406.41415 -417.46800 3.37351 13.42662 -1.92040 + augment 214.86051 213.02803 214.75297 0.28310 -2.25862 0.24374 + Kinetic 7184.23502 7157.57126 7186.68709 9.96861 -37.36589 2.53768 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 36( 3) --------------------------------------- +--------------------------------------- Iteration 36( 4) --------------------------------------- +--------------------------------------- Iteration 36( 5) --------------------------------------- +--------------------------------------- Iteration 36( 6) --------------------------------------- +--------------------------------------- Iteration 36( 7) --------------------------------------- +--------------------------------------- Iteration 36( 8) --------------------------------------- +--------------------------------------- Iteration 36( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.65518 -4582.94062 -4763.98602 284.27852 492.70671 -72.40606 + Hartree 2993.49062 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--------------------------------------- +--------------------------------------- Iteration 37( 6) --------------------------------------- +--------------------------------------- Iteration 37( 7) --------------------------------------- +--------------------------------------- Iteration 37( 8) --------------------------------------- +--------------------------------------- Iteration 37( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.65132 -4601.15164 -4742.70986 286.02874 484.70491 -33.72657 + Hartree 2990.15580 3225.45492 3171.81603 199.50740 239.61204 -48.12645 + E(xc) -1792.96978 -1793.98975 -1793.32167 -0.23607 0.15608 0.16516 + Local -3718.24596 -4340.87984 -4165.27238 -486.94421 -704.43340 73.68566 + n-local -426.08908 -404.95635 -418.06868 5.06207 12.34578 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--------------------------------------- +--------------------------------------- Iteration 38( 8) --------------------------------------- +--------------------------------------- Iteration 38( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.32716 -4618.99881 -4720.16497 285.30032 475.83045 8.25807 + Hartree 2988.29059 3212.62133 3184.19318 189.49102 232.61128 -32.36605 + E(xc) -1792.93822 -1793.93967 -1793.28495 -0.23696 0.18455 0.10804 + Local -3708.38239 -4310.45100 -4199.36201 -474.28871 -688.33078 18.46214 + n-local -426.91233 -405.36852 -417.54703 5.49441 12.12102 2.98906 + augment 215.22427 212.86996 214.74275 -0.06024 -2.38441 -0.10325 + Kinetic 7184.62804 7151.80129 7181.76067 3.82435 -39.77412 -1.69431 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 40( 3) --------------------------------------- +--------------------------------------- Iteration 40( 4) --------------------------------------- +--------------------------------------- Iteration 40( 5) --------------------------------------- +--------------------------------------- Iteration 40( 6) --------------------------------------- +--------------------------------------- Iteration 40( 7) --------------------------------------- +--------------------------------------- Iteration 40( 8) --------------------------------------- +--------------------------------------- Iteration 40( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5017.11861 -4650.27078 -4680.38555 273.37008 458.66021 89.25071 + Hartree 2990.03507 3201.36226 3201.19764 163.50206 218.77250 -5.84147 + E(xc) -1793.06923 -1793.91625 -1793.35441 -0.25557 0.22407 -0.02311 + Local -3706.50043 -4270.12378 -4253.85845 -432.68692 -657.33296 -83.19570 + n-local -427.16103 -407.41763 -416.63966 6.51185 11.78711 7.21573 + augment 215.45186 213.05555 214.74720 -0.29405 -2.40987 -0.45947 + Kinetic 7186.21433 7152.36269 7179.71639 -0.47841 -40.26227 -6.32962 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.62477 1.82488 8.19598 9.66904 -10.56121 0.61708 + in kB 8.17861 3.22718 14.49407 17.09908 -18.67683 1.09126 + external pressure = 8.63 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.494197 0.988482 1.011319 + 4.60429 4.81530 3.21807 0.923797 0.154056 -2.293815 + 4.95434 8.34440 6.72575 -0.090961 0.345499 0.266086 + -0.32533 1.71457 2.75636 1.073715 -0.387389 0.495254 + 2.81319 2.41860 9.64289 -1.594954 -1.283184 0.665678 + -3.52416 8.00056 9.50794 1.536640 -0.191639 0.617669 + 7.42719 0.35715 4.61206 -0.105302 1.132671 0.680052 + 3.04080 3.99412 5.31685 0.459358 -2.980500 0.351261 + 1.15579 2.55183 6.93593 0.914895 -1.710633 -0.151931 + -0.87986 8.21541 1.07562 0.582802 -1.672979 -0.609085 + 0.20419 6.64214 9.38191 -0.587009 1.727853 1.682606 + 2.22519 4.84631 0.47636 0.321357 2.573735 -2.139518 + 1.25934 6.67028 2.64603 0.890788 -0.225958 0.330266 + 2.57044 8.28512 8.74987 0.477481 0.100555 -0.840504 + 8.24604 1.36653 0.28650 -1.830108 -0.349977 -0.490748 + -1.03690 4.63366 2.82164 -0.628592 1.785350 0.147589 + 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--------------------------------------- +--------------------------------------- Iteration 41( 6) --------------------------------------- +--------------------------------------- Iteration 41( 7) --------------------------------------- +--------------------------------------- Iteration 41( 8) --------------------------------------- +--------------------------------------- Iteration 41( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.53450 -4661.23264 -4665.63007 261.51160 452.08655 122.11125 + Hartree 2994.07414 3202.26182 3205.26984 148.45879 212.99084 3.27035 + E(xc) -1793.23322 -1793.97237 -1793.46451 -0.27506 0.23065 -0.07782 + Local -3714.77846 -4261.52178 -4271.55114 -404.35562 -645.18363 -122.41427 + n-local -426.80065 -408.63868 -416.08936 7.02032 11.65485 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--------------------------------------- +--------------------------------------- Iteration 42( 8) --------------------------------------- +--------------------------------------- Iteration 42( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.33914 -4667.35645 -4654.43300 246.18927 447.88980 146.68634 + Hartree 3000.16786 3206.80093 3206.77959 133.36544 208.46334 8.93958 + E(xc) -1793.46588 -1794.10295 -1793.64179 -0.29727 0.22351 -0.11497 + Local -3727.71724 -4261.28864 -4283.22504 -373.03501 -636.70416 -150.34302 + n-local -426.10932 -409.60350 -415.66894 7.37492 11.76015 10.52534 + augment 215.56676 213.31910 214.70720 -0.46653 -2.40503 -0.80310 + Kinetic 7188.32775 7155.25271 7178.41022 -3.21294 -40.25683 -10.90698 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 45( 6) --------------------------------------- +--------------------------------------- Iteration 45( 7) --------------------------------------- +--------------------------------------- Iteration 45( 8) --------------------------------------- +--------------------------------------- Iteration 45( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.58127 -4653.31528 -4632.40511 193.71845 451.51109 162.73535 + Hartree 3026.44748 3234.59123 3203.71322 100.62376 203.17218 6.20693 + E(xc) -1794.46613 -1794.96462 -1794.60028 -0.34483 0.12236 -0.09356 + Local -3774.53098 -4305.43291 -4299.45460 -288.94704 -635.54265 -160.52351 + n-local -424.82135 -410.46592 -413.61360 7.03039 13.33320 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--------------------------------------- +--------------------------------------- Iteration 46( 8) --------------------------------------- +--------------------------------------- Iteration 46( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.80609 -4639.87907 -4625.55261 179.54413 456.67507 150.77688 + Hartree 3036.00143 3246.01767 3202.98753 96.83274 203.50649 0.50474 + E(xc) -1794.86592 -1795.38248 -1795.04561 -0.34898 0.06866 -0.04504 + Local -3787.87415 -4330.51672 -4304.68865 -272.42207 -640.99208 -143.15642 + n-local -425.12612 -410.18564 -412.59152 6.60651 14.07181 11.07185 + augment 215.72758 213.78297 214.51096 -0.33018 -2.38021 -1.10946 + Kinetic 7196.16958 7165.28367 7179.28951 -0.88139 -39.66457 -16.11407 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 48( 3) --------------------------------------- +--------------------------------------- Iteration 48( 4) --------------------------------------- +--------------------------------------- Iteration 48( 5) --------------------------------------- +--------------------------------------- Iteration 48( 6) --------------------------------------- +--------------------------------------- Iteration 48( 7) --------------------------------------- +--------------------------------------- Iteration 48( 8) --------------------------------------- +--------------------------------------- Iteration 48( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.89555 -4606.89354 -4611.17539 163.44276 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--------------------------------------- +--------------------------------------- Iteration 50( 8) --------------------------------------- +--------------------------------------- Iteration 50( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.69939 -4573.21875 -4600.11486 164.79605 463.78163 64.23757 + Hartree 3067.60174 3293.63864 3210.58059 116.36436 204.10774 -25.62685 + E(xc) -1796.94159 -1797.55676 -1797.30765 -0.33075 -0.11641 0.23702 + Local -3832.73842 -4445.02148 -4335.87574 -284.08288 -648.06231 -36.06898 + n-local -426.20310 -408.80451 -409.44156 4.23660 16.01553 5.38599 + augment 216.26502 214.29484 214.52465 0.08288 -2.35158 -0.84167 + Kinetic 7208.37701 7176.53467 7184.34726 5.86323 -38.74985 -14.68414 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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eV + + energy without entropy= -554.98279052 energy(sigma->0) = -554.98279052 +--------------------------------------- Iteration 51( 1) --------------------------------------- +--------------------------------------- Iteration 51( 2) --------------------------------------- +--------------------------------------- Iteration 51( 3) --------------------------------------- +--------------------------------------- Iteration 51( 4) --------------------------------------- +--------------------------------------- Iteration 51( 5) --------------------------------------- +--------------------------------------- Iteration 51( 6) --------------------------------------- +--------------------------------------- Iteration 51( 7) --------------------------------------- +--------------------------------------- Iteration 51( 8) --------------------------------------- +--------------------------------------- Iteration 51( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.04020 -4557.97561 -4597.34271 170.77270 455.93614 42.92214 + Hartree 3072.43549 3306.34453 3213.57975 126.61869 202.78508 -29.78181 + E(xc) -1797.57716 -1798.15230 -1797.92912 -0.32358 -0.10928 0.30311 + Local -3843.89318 -4473.37897 -4341.87269 -301.63711 -639.35006 -12.41945 + n-local -425.83250 -408.72639 -409.10197 3.89548 15.60352 3.75537 + augment 216.40728 214.43549 214.59092 0.15986 -2.31134 -0.72697 + Kinetic 7211.60394 7179.24702 7186.27517 7.14815 -38.40298 -13.58866 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.87647 18.56658 24.97216 6.63418 -5.84892 -9.53626 + in kB 42.22402 32.83382 44.16167 11.73213 -10.34344 -16.86428 + external pressure = 39.74 kB Pullay stress = 0.00 kB + direct 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--------------------------------------- +--------------------------------------- Iteration 52( 3) --------------------------------------- +--------------------------------------- Iteration 52( 4) --------------------------------------- +--------------------------------------- Iteration 52( 5) --------------------------------------- +--------------------------------------- Iteration 52( 6) --------------------------------------- +--------------------------------------- Iteration 52( 7) --------------------------------------- +--------------------------------------- Iteration 52( 8) --------------------------------------- +--------------------------------------- Iteration 52( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.89260 -4543.97801 -4596.75884 179.04349 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+--------------------------------------- Iteration 53( 5) --------------------------------------- +--------------------------------------- Iteration 53( 6) --------------------------------------- +--------------------------------------- Iteration 53( 7) --------------------------------------- +--------------------------------------- Iteration 53( 8) --------------------------------------- +--------------------------------------- Iteration 53( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.23295 -4530.95973 -4598.38708 188.50847 429.45364 9.90226 + Hartree 3077.38078 3332.83696 3217.73575 149.07271 198.20800 -33.44502 + E(xc) -1798.85109 -1799.26502 -1799.11104 -0.29509 -0.01452 0.40590 + Local -3863.87076 -4528.21988 -4345.86981 -343.75391 -610.19073 20.93129 + 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--------------------------------------- +--------------------------------------- Iteration 54( 8) --------------------------------------- +--------------------------------------- Iteration 54( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.21000 -4518.32448 -4602.39630 198.39201 414.48929 -1.09331 + Hartree 3077.75164 3345.94350 3218.09771 160.14767 195.28746 -33.54751 + E(xc) -1799.43280 -1799.75348 -1799.63295 -0.27026 0.05029 0.43911 + Local -3871.26141 -4554.61067 -4342.72510 -365.33522 -593.31797 30.70927 + n-local -422.49947 -408.87349 -408.32212 2.99173 12.01139 -0.14380 + augment 216.76814 214.80968 214.88581 0.28842 -2.13968 -0.38335 + Kinetic 7220.07716 7185.90401 7192.59766 8.94816 -37.73051 -9.91795 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 56( 3) --------------------------------------- +--------------------------------------- Iteration 56( 4) --------------------------------------- +--------------------------------------- Iteration 56( 5) --------------------------------------- +--------------------------------------- Iteration 56( 6) --------------------------------------- +--------------------------------------- Iteration 56( 7) --------------------------------------- +--------------------------------------- Iteration 56( 8) --------------------------------------- +--------------------------------------- Iteration 56( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.18981 -4492.35990 -4618.55993 217.84129 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--------------------------------------- +--------------------------------------- Iteration 58( 8) --------------------------------------- +--------------------------------------- Iteration 58( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.76624 -4465.65799 -4645.01796 237.47585 384.13516 -17.85634 + Hartree 3071.46088 3382.02369 3197.53532 191.18599 185.47864 -38.64039 + E(xc) -1800.80427 -1800.90942 -1800.81160 -0.20178 0.15669 0.40559 + Local -3869.96878 -4642.36246 -4281.10880 -434.30539 -553.14245 51.74288 + n-local -419.88176 -407.85269 -408.73817 2.85633 9.77518 -0.82209 + augment 217.10099 214.83250 215.24264 0.13313 -2.13174 -0.17757 + Kinetic 7227.96137 7187.92268 7197.80870 6.27327 -38.73331 -7.26685 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 60( 3) --------------------------------------- +--------------------------------------- Iteration 60( 4) --------------------------------------- +--------------------------------------- Iteration 60( 5) --------------------------------------- +--------------------------------------- Iteration 60( 6) --------------------------------------- +--------------------------------------- Iteration 60( 7) --------------------------------------- +--------------------------------------- Iteration 60( 8) --------------------------------------- +--------------------------------------- Iteration 60( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.86317 -4441.83364 -4676.51194 259.86308 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--------------------------------------- +--------------------------------------- Iteration 62( 8) --------------------------------------- +--------------------------------------- Iteration 62( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.08589 -4424.92402 -4704.11986 285.02448 386.03950 -19.25603 + Hartree 3052.01661 3370.46859 3146.02498 199.02716 176.19185 -60.83064 + E(xc) -1799.83085 -1800.08453 -1799.93941 -0.33493 0.00047 0.19325 + Local -3791.64311 -4664.34590 -4170.17525 -483.13527 -542.88208 79.80316 + n-local -423.66679 -404.57279 -408.68820 6.68209 12.09309 2.52240 + augment 217.31136 214.09488 214.91191 -0.35823 -2.24572 -0.30661 + Kinetic 7230.66410 7177.79173 7193.34855 0.72950 -38.59950 -7.77195 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 64( 3) --------------------------------------- +--------------------------------------- Iteration 64( 4) --------------------------------------- +--------------------------------------- Iteration 64( 5) --------------------------------------- +--------------------------------------- Iteration 64( 6) --------------------------------------- +--------------------------------------- Iteration 64( 7) --------------------------------------- +--------------------------------------- Iteration 64( 8) --------------------------------------- +--------------------------------------- Iteration 64( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.05394 -4420.93849 -4721.79679 309.25068 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--------------------------------------- +--------------------------------------- Iteration 68( 3) --------------------------------------- +--------------------------------------- Iteration 68( 4) --------------------------------------- +--------------------------------------- Iteration 68( 5) --------------------------------------- +--------------------------------------- Iteration 68( 6) --------------------------------------- +--------------------------------------- Iteration 68( 7) --------------------------------------- +--------------------------------------- Iteration 68( 8) --------------------------------------- +--------------------------------------- Iteration 68( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5122.22402 -4474.26702 -4739.82076 329.45602 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--------------------------------------- +--------------------------------------- Iteration 70( 8) --------------------------------------- +--------------------------------------- Iteration 70( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.62238 -4527.60703 -4754.20043 318.77709 196.04477 30.94903 + Hartree 2975.26445 3281.34623 3076.78763 177.34181 67.80463 -38.52547 + E(xc) -1794.32075 -1794.61197 -1794.86359 -0.51875 -0.10795 -0.00816 + Local -3604.61047 -4474.61370 -4050.06233 -488.35997 -250.65270 10.89154 + n-local -427.15890 -406.34290 -405.00698 11.46690 8.96767 6.13340 + augment 215.61285 212.59261 213.28996 -0.68660 -1.64058 -0.60749 + Kinetic 7203.42895 7155.65907 7173.67093 -2.68133 -29.31498 -9.21202 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 73( 6) --------------------------------------- +--------------------------------------- Iteration 73( 7) --------------------------------------- +--------------------------------------- Iteration 73( 8) --------------------------------------- +--------------------------------------- Iteration 73( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.56403 -4611.31842 -4793.73574 279.31154 130.18414 10.98861 + Hartree 2985.12820 3240.79039 3052.95450 161.63979 35.82218 -46.31638 + E(xc) -1793.04344 -1793.08831 -1793.42301 -0.40520 -0.06907 0.00957 + Local -3669.72108 -4356.22696 -3989.11442 -435.69654 -155.08178 37.38624 + n-local -423.04443 -409.93014 -406.87286 9.11450 6.65101 5.23031 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--------------------------------------- +--------------------------------------- Iteration 74( 8) --------------------------------------- +--------------------------------------- Iteration 74( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.41469 -4633.63392 -4811.25831 263.21060 117.33215 -0.68908 + Hartree 2993.92563 3227.42176 3046.26086 158.92231 30.83757 -52.84756 + E(xc) -1792.82320 -1792.79705 -1793.10968 -0.33638 -0.05653 0.01302 + Local -3704.24107 -4321.71810 -3966.20700 -418.60751 -137.78981 55.14524 + n-local -421.47283 -410.46736 -408.07653 7.75619 5.87858 4.97596 + augment 214.34552 212.67491 213.16710 -0.31179 -1.30278 -0.61105 + Kinetic 7184.10243 7155.47515 7171.00329 1.52265 -25.05173 -9.09889 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.53610 -4650.72024 -4830.30255 248.56288 108.39714 -12.20168 + Hartree 3004.09081 3215.20008 3040.90842 158.20611 28.42082 -59.81158 + E(xc) -1792.71124 -1792.61977 -1792.88492 -0.26193 -0.04185 0.01099 + Local -3741.06457 -4293.02479 -3943.41646 -405.18884 -126.98788 73.25292 + n-local -419.97261 -410.79048 -409.49427 6.20773 5.30769 4.71690 + augment 214.14055 212.72414 213.27716 -0.18817 -1.23267 -0.59012 + Kinetic 7180.68733 7155.85383 7171.66562 2.74987 -24.08647 -8.83405 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.40698 -6.60444 6.52581 10.08765 -10.22322 -3.45663 + in kB 16.63565 -11.67953 11.54048 17.83938 -18.07911 -6.11282 + external pressure = 5.50 kB Pullay stress = 0.00 kB + direct 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+--------------------------------------- Iteration 76( 3) --------------------------------------- +--------------------------------------- Iteration 76( 4) --------------------------------------- +--------------------------------------- Iteration 76( 5) --------------------------------------- +--------------------------------------- Iteration 76( 6) --------------------------------------- +--------------------------------------- Iteration 76( 7) --------------------------------------- +--------------------------------------- Iteration 76( 8) --------------------------------------- +--------------------------------------- Iteration 76( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.64016 -4661.53059 -4850.09402 237.73447 102.77413 -21.79105 + Hartree 3014.75240 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--------------------------------------- +--------------------------------------- Iteration 77( 6) --------------------------------------- +--------------------------------------- Iteration 77( 7) --------------------------------------- +--------------------------------------- Iteration 77( 8) --------------------------------------- +--------------------------------------- Iteration 77( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.45489 -4665.35066 -4869.42226 232.91348 100.08065 -27.88788 + Hartree 3025.08629 3198.40904 3034.73533 163.83468 29.47578 -70.79606 + E(xc) -1792.79996 -1792.58788 -1792.71463 -0.14122 -0.00799 -0.01600 + Local -3811.64012 -4261.28304 -3901.75285 -398.54045 -120.93144 99.60892 + n-local -417.31922 -411.04537 -413.01167 3.71453 4.63935 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--------------------------------------- +--------------------------------------- Iteration 78( 8) --------------------------------------- +--------------------------------------- Iteration 78( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.55606 -4661.83553 -4886.86416 235.32377 100.01669 -29.39912 + Hartree 3034.43045 3196.10860 3033.87205 170.19359 32.04076 -73.00089 + E(xc) -1792.99330 -1792.72527 -1792.78336 -0.11313 0.00622 -0.04047 + Local -3840.76290 -4261.76131 -3885.07137 -408.21726 -124.01813 103.41555 + n-local -416.31619 -411.09646 -414.94413 3.25218 4.42874 4.79133 + augment 213.97899 212.94828 213.88796 0.06346 -1.07334 -0.53995 + Kinetic 7176.29996 7156.62273 7175.80146 5.25052 -21.59803 -8.15003 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 80( 3) --------------------------------------- +--------------------------------------- Iteration 80( 4) --------------------------------------- +--------------------------------------- Iteration 80( 5) --------------------------------------- +--------------------------------------- Iteration 80( 6) --------------------------------------- +--------------------------------------- Iteration 80( 7) --------------------------------------- +--------------------------------------- Iteration 80( 8) --------------------------------------- +--------------------------------------- Iteration 80( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.11771 -4634.83029 -4909.21467 261.45876 106.18540 -17.93297 + Hartree 3047.94598 3207.15761 3036.15210 188.66577 39.09202 -68.88683 + E(xc) -1793.61956 -1793.25841 -1793.23605 -0.12727 0.01755 -0.09875 + Local -3877.01401 -4297.93731 -3866.78072 -452.72086 -138.10075 88.40212 + n-local -414.94246 -410.54722 -417.12802 3.84603 4.34828 5.69041 + augment 214.21894 213.11779 214.34772 0.05871 -1.04833 -0.56815 + Kinetic 7178.91642 7157.10477 7179.37622 5.41372 -20.77667 -8.39589 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.16042 -2.42025 0.28940 6.59487 -10.28250 -1.79005 + in kB 30.34711 -4.28007 0.51179 11.66261 -18.18395 -3.16559 + external pressure = 8.86 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + 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--------------------------------------- +--------------------------------------- Iteration 81( 6) --------------------------------------- +--------------------------------------- Iteration 81( 7) --------------------------------------- +--------------------------------------- Iteration 81( 8) --------------------------------------- +--------------------------------------- Iteration 81( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.90819 -4613.54253 -4911.29189 282.19403 111.02008 -6.27523 + Hartree 3051.26375 3220.06925 3039.07166 199.86901 42.68559 -63.04220 + E(xc) -1793.98980 -1793.60539 -1793.58486 -0.15527 0.01534 -0.12439 + Local -3881.08842 -4331.21552 -3867.47458 -483.94130 -146.75833 71.28263 + n-local -415.12117 -410.45158 -417.50597 4.46535 4.37820 6.29746 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--------------------------------------- +--------------------------------------- Iteration 82( 8) --------------------------------------- +--------------------------------------- Iteration 82( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.00336 -4589.04878 -4906.75990 305.15743 115.80341 7.55029 + Hartree 3052.19671 3236.44940 3042.74001 211.74748 45.71592 -55.53223 + E(xc) -1794.33620 -1793.95880 -1793.96969 -0.18401 0.01197 -0.14177 + Local -3875.18122 -4371.20793 -3874.76022 -517.92738 -154.68219 50.31617 + n-local -415.80896 -410.14200 -417.23633 5.22551 4.56155 6.85041 + augment 214.68515 213.27162 214.67409 -0.01638 -1.08000 -0.64364 + Kinetic 7184.79656 7157.61525 7182.36655 4.78503 -20.94701 -9.24576 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.70844 -4562.78988 -4896.56706 328.10764 119.71765 22.09831 + Hartree 3051.12014 3254.76376 3046.58793 223.75478 47.83664 -47.24979 + E(xc) -1794.62073 -1794.28808 -1794.35561 -0.20544 0.01156 -0.14822 + Local -3860.36754 -4414.90220 -3887.20546 -552.08668 -160.73981 27.81271 + n-local -417.36395 -410.05259 -416.63158 5.97826 4.76780 7.23515 + augment 214.97273 213.32985 214.76220 -0.05896 -1.10297 -0.69004 + Kinetic 7188.21314 7157.72075 7183.28676 4.38516 -21.40921 -9.78588 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.01816 0.55441 6.64999 9.87476 -10.91834 -0.72778 + in kB 35.40085 0.98045 11.76008 17.46289 -19.30839 -1.28703 + external pressure = 16.05 kB Pullay stress = 0.00 kB + direct 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+--------------------------------------- Iteration 84( 3) --------------------------------------- +--------------------------------------- Iteration 84( 4) --------------------------------------- +--------------------------------------- Iteration 84( 5) --------------------------------------- +--------------------------------------- Iteration 84( 6) --------------------------------------- +--------------------------------------- Iteration 84( 7) --------------------------------------- +--------------------------------------- Iteration 84( 8) --------------------------------------- +--------------------------------------- Iteration 84( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.95470 -4536.06610 -4882.71305 349.24448 122.49846 36.06257 + Hartree 3048.81674 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--------------------------------------- +--------------------------------------- Iteration 85( 6) --------------------------------------- +--------------------------------------- Iteration 85( 7) --------------------------------------- +--------------------------------------- Iteration 85( 8) --------------------------------------- +--------------------------------------- Iteration 85( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.58776 -4510.10294 -4867.97277 367.28262 124.77499 48.56257 + Hartree 3046.28475 3291.25152 3052.10821 245.68497 49.58121 -31.72132 + E(xc) -1794.99243 -1794.83888 -1795.06884 -0.21587 0.02770 -0.12143 + Local -3815.97038 -4502.31848 -3916.94552 -612.04913 -167.32063 -13.74954 + n-local -421.83812 -409.43634 -414.05386 6.68671 4.92254 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--------------------------------------- +--------------------------------------- Iteration 86( 8) --------------------------------------- +--------------------------------------- Iteration 86( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.20181 -4485.77322 -4855.40053 381.39485 127.74189 59.36957 + Hartree 3044.42777 3307.14425 3052.39837 254.23267 50.03035 -25.66791 + E(xc) -1795.11171 -1795.06355 -1795.38384 -0.20964 0.03970 -0.08709 + Local -3794.22538 -4541.73574 -3927.58615 -634.29504 -170.36301 -30.50979 + n-local -423.99116 -409.03251 -412.31694 6.78529 4.96232 7.58564 + augment 215.81823 213.42983 214.79777 -0.15379 -1.21349 -0.80711 + Kinetic 7197.55226 7157.76391 7184.37965 3.36451 -24.11588 -11.64384 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 89( 6) --------------------------------------- +--------------------------------------- Iteration 89( 7) --------------------------------------- +--------------------------------------- Iteration 89( 8) --------------------------------------- +--------------------------------------- Iteration 89( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.63511 -4428.01267 -4858.92443 397.32383 151.46198 86.66350 + Hartree 3049.97809 3338.59656 3035.77872 263.25140 55.53630 -14.50130 + E(xc) -1795.27137 -1795.50874 -1795.97315 -0.19475 0.03732 0.07273 + Local -3772.73169 -4628.51306 -3904.07997 -657.81007 -196.62288 -68.55590 + n-local -428.50148 -407.40912 -409.74001 7.27250 6.06458 6.63623 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--------------------------------------- +--------------------------------------- Iteration 90( 8) --------------------------------------- +--------------------------------------- Iteration 90( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.27132 -4415.61858 -4879.03689 394.84269 165.08540 96.96644 + Hartree 3056.57447 3343.63173 3023.34432 260.46677 59.75976 -11.73481 + E(xc) -1795.23530 -1795.54530 -1795.97690 -0.19890 0.02370 0.12498 + Local -3786.97011 -4645.05756 -3872.17693 -651.89139 -213.05647 -81.15638 + n-local -428.77378 -406.58035 -410.19120 7.32575 6.77371 6.28410 + augment 216.14257 213.35695 214.83772 -0.27499 -1.58628 -0.93148 + Kinetic 7201.36437 7157.76781 7186.56834 2.10309 -30.07235 -15.14279 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 93( 6) --------------------------------------- +--------------------------------------- Iteration 93( 7) --------------------------------------- +--------------------------------------- Iteration 93( 8) --------------------------------------- +--------------------------------------- Iteration 93( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.76099 -4412.12193 -4981.63808 374.57647 214.72839 135.87810 + Hartree 3087.62269 3346.01782 2971.44207 242.70516 80.35119 -0.23310 + E(xc) -1794.83539 -1795.18208 -1795.39595 -0.22813 0.01003 0.22402 + Local -3892.84593 -4650.04069 -3723.71870 -611.87896 -279.91121 -129.38064 + n-local -425.49827 -405.76313 -414.55218 7.71752 8.16773 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--------------------------------------- +--------------------------------------- Iteration 94( 8) --------------------------------------- +--------------------------------------- Iteration 94( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.55640 -4423.44221 -5020.49348 366.35562 231.97742 148.78829 + Hartree 3099.79681 3343.65281 2952.92758 236.29672 88.99052 5.06773 + E(xc) -1794.64768 -1794.93694 -1795.09522 -0.23712 0.01514 0.24584 + Local -3942.23952 -4637.04205 -3668.84445 -596.78142 -305.11359 -147.16795 + n-local -423.44641 -406.20460 -416.23467 7.70701 8.61914 6.38545 + augment 215.31608 213.11874 215.13518 -0.38992 -1.99046 -1.04196 + Kinetic 7190.94208 7155.72923 7190.55810 0.52521 -36.89593 -17.42112 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 96( 3) --------------------------------------- +--------------------------------------- Iteration 96( 4) --------------------------------------- +--------------------------------------- Iteration 96( 5) --------------------------------------- +--------------------------------------- Iteration 96( 6) --------------------------------------- +--------------------------------------- Iteration 96( 7) --------------------------------------- +--------------------------------------- Iteration 96( 8) --------------------------------------- +--------------------------------------- Iteration 96( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4809.07493 -4457.76750 -5089.15379 351.13610 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--------------------------------------- +--------------------------------------- Iteration 100( 3) --------------------------------------- +--------------------------------------- Iteration 100( 4) --------------------------------------- +--------------------------------------- Iteration 100( 5) --------------------------------------- +--------------------------------------- Iteration 100( 6) --------------------------------------- +--------------------------------------- Iteration 100( 7) --------------------------------------- +--------------------------------------- Iteration 100( 8) --------------------------------------- +--------------------------------------- Iteration 100( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4731.87930 -4511.05771 -5150.04546 329.97509 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102( 7) --------------------------------------- +--------------------------------------- Iteration 102( 8) --------------------------------------- +--------------------------------------- Iteration 102( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4761.26708 -4505.28042 -5139.41345 325.04608 295.50412 123.32204 + Hartree 3117.93828 3324.01541 2885.45995 212.76858 131.75893 14.49134 + E(xc) -1793.80382 -1793.85361 -1794.05094 -0.16577 0.07427 0.43989 + Local -4079.49079 -4541.89085 -3488.77391 -531.57881 -412.75455 -138.06308 + n-local -415.03840 -408.79652 -417.73024 6.27055 9.30126 2.10994 + augment 213.95301 212.69350 214.88405 -0.42215 -2.17225 -0.41183 + Kinetic 7177.41529 7155.45904 7192.28008 -2.63700 -38.75021 -11.08516 + Fock 0.00000 0.00000 0.00000 0.00000 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104( 2) --------------------------------------- +--------------------------------------- Iteration 104( 3) --------------------------------------- +--------------------------------------- Iteration 104( 4) --------------------------------------- +--------------------------------------- Iteration 104( 5) --------------------------------------- +--------------------------------------- Iteration 104( 6) --------------------------------------- +--------------------------------------- Iteration 104( 7) --------------------------------------- +--------------------------------------- Iteration 104( 8) --------------------------------------- +--------------------------------------- Iteration 104( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4820.60038 -4474.60599 -5112.18026 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--------------------------------------- +--------------------------------------- Iteration 105( 5) --------------------------------------- +--------------------------------------- Iteration 105( 6) --------------------------------------- +--------------------------------------- Iteration 105( 7) --------------------------------------- +--------------------------------------- Iteration 105( 8) --------------------------------------- +--------------------------------------- Iteration 105( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.09371 -4452.65249 -5095.44883 319.39742 287.96358 84.68150 + Hartree 3091.76541 3335.31707 2894.84074 211.74361 141.18282 -7.57391 + E(xc) -1794.30164 -1794.68697 -1794.81911 -0.13698 0.16149 0.42253 + Local -3968.55309 -4603.21613 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106( 6) --------------------------------------- +--------------------------------------- Iteration 106( 7) --------------------------------------- +--------------------------------------- Iteration 106( 8) --------------------------------------- +--------------------------------------- Iteration 106( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.07600 -4429.32806 -5077.75860 315.28185 287.32751 79.70742 + Hartree 3086.09114 3340.54971 2901.00892 210.10409 144.88225 -13.56647 + E(xc) -1794.61793 -1795.14744 -1795.19749 -0.12931 0.18156 0.39048 + Local -3934.09461 -4630.26802 -3559.43969 -520.17239 -421.87409 -65.58504 + n-local -421.71308 -403.18269 -412.81637 5.87371 6.26588 2.56092 + augment 214.79593 212.67517 214.42436 -0.46749 -1.77268 -0.58560 + Kinetic 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1) --------------------------------------- +--------------------------------------- Iteration 108( 2) --------------------------------------- +--------------------------------------- Iteration 108( 3) --------------------------------------- +--------------------------------------- Iteration 108( 4) --------------------------------------- +--------------------------------------- Iteration 108( 5) --------------------------------------- +--------------------------------------- Iteration 108( 6) --------------------------------------- +--------------------------------------- Iteration 108( 7) --------------------------------------- +--------------------------------------- Iteration 108( 8) --------------------------------------- +--------------------------------------- Iteration 108( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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109( 3) --------------------------------------- +--------------------------------------- Iteration 109( 4) --------------------------------------- +--------------------------------------- Iteration 109( 5) --------------------------------------- +--------------------------------------- Iteration 109( 6) --------------------------------------- +--------------------------------------- Iteration 109( 7) --------------------------------------- +--------------------------------------- Iteration 109( 8) --------------------------------------- +--------------------------------------- Iteration 109( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.47505 -4385.12213 -5019.82449 293.20569 291.68207 97.95440 + Hartree 3080.67872 3353.17763 2929.06531 195.07570 153.22687 -19.05027 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--------------------------------------- +--------------------------------------- Iteration 111( 8) --------------------------------------- +--------------------------------------- Iteration 111( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.19544 -4404.99373 -4977.05636 273.82038 300.20044 129.43458 + Hartree 3083.83252 3353.21078 2955.96598 176.68028 154.69736 -13.14603 + E(xc) -1796.40911 -1797.04462 -1796.78960 -0.19877 0.17881 0.06604 + Local -3886.35713 -4666.52853 -3710.55501 -446.69207 -444.79987 -105.42709 + n-local -423.23637 -401.36640 -412.66819 6.13591 5.83161 9.55408 + augment 215.64873 213.32206 214.75432 -0.49336 -1.61707 -1.43407 + Kinetic 7201.04784 7167.50919 7191.42700 -3.50806 -31.01609 -24.01193 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 113( 3) --------------------------------------- +--------------------------------------- Iteration 113( 4) --------------------------------------- +--------------------------------------- Iteration 113( 5) --------------------------------------- +--------------------------------------- Iteration 113( 6) --------------------------------------- +--------------------------------------- Iteration 113( 7) --------------------------------------- +--------------------------------------- Iteration 113( 8) --------------------------------------- +--------------------------------------- Iteration 113( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.35519 -4465.48519 -4931.20080 252.52716 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115( 7) --------------------------------------- +--------------------------------------- Iteration 115( 8) --------------------------------------- +--------------------------------------- Iteration 115( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4840.55970 -4543.90413 -4882.04390 228.99907 345.58669 166.34931 + Hartree 3098.34728 3324.24480 3024.27485 137.06432 153.01465 -6.76281 + E(xc) -1797.29749 -1797.23650 -1797.06759 -0.25015 -0.04776 -0.16610 + Local -3984.74363 -4508.26856 -3874.46691 -362.29851 -482.31928 -142.44394 + n-local -415.26040 -411.06426 -415.27777 6.53140 10.81485 14.01099 + augment 215.38307 214.48959 215.35524 -0.47238 -2.00901 -1.94660 + Kinetic 7195.34169 7176.46767 7193.45333 -3.40069 -34.15056 -29.68688 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.92051627 eV + + energy without entropy= -554.92051627 energy(sigma->0) = -554.92051627 +--------------------------------------- Iteration 116( 1) --------------------------------------- +--------------------------------------- Iteration 116( 2) --------------------------------------- +--------------------------------------- Iteration 116( 3) --------------------------------------- +--------------------------------------- Iteration 116( 4) --------------------------------------- +--------------------------------------- Iteration 116( 5) --------------------------------------- +--------------------------------------- Iteration 116( 6) --------------------------------------- +--------------------------------------- Iteration 116( 7) --------------------------------------- +--------------------------------------- Iteration 116( 8) --------------------------------------- +--------------------------------------- Iteration 116( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4821.62352 -4580.94663 -4857.21036 216.28206 358.91764 160.07717 + Hartree 3100.78281 3312.68095 3041.84206 128.64509 152.73495 -10.24113 + E(xc) -1797.28250 -1797.11010 -1796.97344 -0.23307 -0.11769 -0.18435 + Local -4003.89911 -4461.45750 -3916.92468 -341.59251 -493.55624 -132.60035 + n-local -414.19513 -413.55634 -415.61427 6.21488 12.30357 13.99759 + augment 215.31742 214.72427 215.45291 -0.43776 -2.12248 -1.96718 + Kinetic 7193.23695 7177.78260 7193.24081 -3.10638 -35.06018 -29.96777 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 29.10972 8.89008 20.58584 5.77231 -6.90043 -0.88601 + in kB 51.47868 15.72153 36.40476 10.20796 -12.20297 -1.56686 + external pressure = 34.53 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7.49643 0.25544 10.47167 0.199189 -0.882287 -1.092747 + 6.15229 0.78399 5.42907 0.143895 -0.211434 -0.317599 + 1.88267 3.62355 10.74892 -0.853442 0.063587 1.060228 + 4.64374 5.12121 8.38901 0.629901 -0.467851 -0.564001 + 0.60356 8.28279 8.74854 0.952132 0.183184 -0.081285 + 1.48449 3.44563 5.58125 -1.521358 -1.793142 0.974128 + 4.56842 1.37480 0.98434 -0.106094 -1.538784 0.545395 + ----------------------------------------------------------------------------------- + total drift: -0.205641 0.130118 0.003028 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.88765458 eV + + energy without entropy= -554.88765458 energy(sigma->0) = -554.88765458 +--------------------------------------- Iteration 117( 1) --------------------------------------- +--------------------------------------- Iteration 117( 2) --------------------------------------- +--------------------------------------- Iteration 117( 3) --------------------------------------- +--------------------------------------- Iteration 117( 4) --------------------------------------- +--------------------------------------- Iteration 117( 5) --------------------------------------- +--------------------------------------- Iteration 117( 6) --------------------------------------- +--------------------------------------- Iteration 117( 7) --------------------------------------- +--------------------------------------- Iteration 117( 8) --------------------------------------- +--------------------------------------- Iteration 117( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4811.11374 -4612.52726 -4833.11544 203.18557 369.72267 147.35229 + Hartree 3101.13446 3300.65350 3058.62006 120.84355 152.51073 -15.76929 + E(xc) -1797.12968 -1796.89749 -1796.78667 -0.20486 -0.17425 -0.18326 + Local -4013.31301 -4418.97195 -3957.80283 -321.28817 -502.61264 -114.91257 + n-local -414.01001 -415.51179 -415.90214 5.74681 13.57217 13.54641 + augment 215.29706 214.91352 215.53506 -0.39540 -2.21223 -1.94140 + Kinetic 7191.14582 7178.24162 7192.51195 -2.70268 -35.82384 -29.80990 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 28.78372 6.67297 19.83280 5.18482 -5.01738 -1.71773 + in kB 50.90218 11.80072 35.07305 9.16903 -8.87292 -3.03769 + external pressure = 32.59 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 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0.142113 -0.048825 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.01093944 eV + + energy without entropy= -555.01093944 energy(sigma->0) = -555.01093944 +--------------------------------------- Iteration 119( 1) --------------------------------------- +--------------------------------------- Iteration 119( 2) --------------------------------------- +--------------------------------------- Iteration 119( 3) --------------------------------------- +--------------------------------------- Iteration 119( 4) --------------------------------------- +--------------------------------------- Iteration 119( 5) --------------------------------------- +--------------------------------------- Iteration 119( 6) --------------------------------------- +--------------------------------------- Iteration 119( 7) --------------------------------------- +--------------------------------------- Iteration 119( 8) --------------------------------------- +--------------------------------------- Iteration 119( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4818.61323 -4652.68539 -4789.65145 178.35607 377.98561 110.08481 + Hartree 3094.07575 3278.16326 3088.34814 106.77936 151.23024 -30.33622 + E(xc) -1796.50434 -1796.30335 -1796.21069 -0.12800 -0.22742 -0.14644 + Local -3998.09701 -4356.45016 -4030.96169 -283.73943 -507.82016 -65.48290 + n-local -415.52588 -417.67505 -416.39461 4.72407 14.68414 12.05594 + augment 215.37239 215.11541 215.60075 -0.31201 -2.29764 -1.79602 + Kinetic 7187.66288 7176.76258 7189.81526 -1.84676 -36.68978 -28.46449 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 121( 3) --------------------------------------- +--------------------------------------- Iteration 121( 4) --------------------------------------- +--------------------------------------- Iteration 121( 5) --------------------------------------- +--------------------------------------- Iteration 121( 6) --------------------------------------- +--------------------------------------- Iteration 121( 7) --------------------------------------- +--------------------------------------- Iteration 121( 8) --------------------------------------- +--------------------------------------- Iteration 121( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.50051 -4660.89456 -4755.28941 161.33657 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--------------------------------------- +--------------------------------------- Iteration 123( 8) --------------------------------------- +--------------------------------------- Iteration 123( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.19480 -4646.48030 -4733.26444 156.04346 333.26130 44.81261 + Hartree 3057.87162 3252.52300 3122.69895 83.87193 140.13297 -51.52437 + E(xc) -1794.99829 -1795.26366 -1795.09928 -0.06034 -0.11007 -0.02690 + Local -3871.59579 -4332.02502 -4120.82216 -238.50951 -453.77959 15.14572 + n-local -422.90077 -415.64184 -415.24717 4.40150 11.59273 8.46301 + augment 215.66783 214.77717 215.31533 -0.29983 -2.12517 -1.43773 + Kinetic 7185.62666 7169.65737 7183.23510 -1.57522 -35.81962 -24.38777 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 125( 3) --------------------------------------- +--------------------------------------- Iteration 125( 4) --------------------------------------- +--------------------------------------- Iteration 125( 5) --------------------------------------- +--------------------------------------- Iteration 125( 6) --------------------------------------- +--------------------------------------- Iteration 125( 7) --------------------------------------- +--------------------------------------- Iteration 125( 8) --------------------------------------- +--------------------------------------- Iteration 125( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.11428 -4624.86455 -4725.63120 159.06658 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--------------------------------------- +--------------------------------------- Iteration 129( 3) --------------------------------------- +--------------------------------------- Iteration 129( 4) --------------------------------------- +--------------------------------------- Iteration 129( 5) --------------------------------------- +--------------------------------------- Iteration 129( 6) --------------------------------------- +--------------------------------------- Iteration 129( 7) --------------------------------------- +--------------------------------------- Iteration 129( 8) --------------------------------------- +--------------------------------------- Iteration 129( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.98599 -4615.74147 -4731.43310 169.86431 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--------------------------------------- +--------------------------------------- Iteration 131( 8) --------------------------------------- +--------------------------------------- Iteration 131( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.64157 -4642.71187 -4725.33840 177.40101 207.99767 42.93491 + Hartree 3026.72299 3226.90156 3104.89689 60.85350 101.79165 -38.41968 + E(xc) -1793.68168 -1794.23721 -1793.89319 -0.31022 0.11368 0.26916 + Local -3760.41031 -4307.68193 -4105.29966 -232.00371 -299.83837 0.15865 + n-local -425.99584 -410.12408 -411.87601 9.78181 5.17073 4.89018 + augment 215.55906 213.67327 213.82373 -0.66917 -1.56280 -1.18143 + Kinetic 7189.92891 7163.66768 7169.25339 -4.90474 -30.08967 -22.08477 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 134( 6) --------------------------------------- +--------------------------------------- Iteration 134( 7) --------------------------------------- +--------------------------------------- Iteration 134( 8) --------------------------------------- +--------------------------------------- Iteration 134( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.76853 -4704.92876 -4690.77138 198.74486 245.63230 33.89281 + Hartree 3029.95804 3199.27637 3116.66616 76.93851 102.50380 -49.51175 + E(xc) -1793.98190 -1794.36345 -1794.18839 -0.36442 -0.01769 0.28072 + Local -3782.86552 -4222.31079 -4147.76463 -269.21295 -334.25743 21.09271 + n-local -423.44244 -412.16148 -408.44776 10.47232 8.55731 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--------------------------------------- +--------------------------------------- Iteration 137( 3) --------------------------------------- +--------------------------------------- Iteration 137( 4) --------------------------------------- +--------------------------------------- Iteration 137( 5) --------------------------------------- +--------------------------------------- Iteration 137( 6) --------------------------------------- +--------------------------------------- Iteration 137( 7) --------------------------------------- +--------------------------------------- Iteration 137( 8) --------------------------------------- +--------------------------------------- Iteration 137( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.06007 -4755.64982 -4628.36050 238.62720 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--------------------------------------- +--------------------------------------- Iteration 139( 8) --------------------------------------- +--------------------------------------- Iteration 139( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.94232 -4773.57171 -4576.79040 272.53964 328.87969 6.44025 + Hartree 3034.10935 3169.81220 3185.59010 134.36212 114.45549 -71.46777 + E(xc) -1795.62145 -1796.19002 -1796.09446 -0.33750 -0.12788 0.14042 + Local -3790.88742 -4128.88310 -4327.21849 -400.27782 -420.46475 71.55392 + n-local -424.54744 -413.02238 -404.06532 10.74211 13.81018 5.96219 + augment 215.70340 214.49752 213.35116 -0.89204 -2.47948 -1.10731 + Kinetic 7199.24503 7182.85775 7168.30281 -7.31438 -42.73896 -20.91079 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 141( 3) --------------------------------------- +--------------------------------------- Iteration 141( 4) --------------------------------------- +--------------------------------------- Iteration 141( 5) --------------------------------------- +--------------------------------------- Iteration 141( 6) --------------------------------------- +--------------------------------------- Iteration 141( 7) --------------------------------------- +--------------------------------------- Iteration 141( 8) --------------------------------------- +--------------------------------------- Iteration 141( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.41378 -4780.10803 -4529.33200 301.01744 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143( 7) --------------------------------------- +--------------------------------------- Iteration 143( 8) --------------------------------------- +--------------------------------------- Iteration 143( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.45068 -4776.23529 -4496.84327 313.19557 351.63692 -18.24656 + Hartree 3020.21054 3166.63627 3266.89199 155.61037 131.39368 -79.11026 + E(xc) -1797.52647 -1798.15113 -1797.88664 -0.37373 -0.01576 0.12065 + Local -3765.67097 -4122.40279 -4490.32938 -460.35666 -459.85376 101.45364 + n-local -423.88496 -411.84963 -404.79554 11.93648 13.27866 4.86850 + augment 216.21574 215.03334 213.97829 -0.95741 -2.60667 -0.87640 + Kinetic 7207.06380 7191.68367 7176.62590 -8.66166 -45.70185 -17.64248 + Fock 0.00000 0.00000 0.00000 0.00000 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energy TOTEN = -554.83193059 eV + + energy without entropy= -554.83193059 energy(sigma->0) = -554.83193059 +--------------------------------------- Iteration 144( 1) --------------------------------------- +--------------------------------------- Iteration 144( 2) --------------------------------------- +--------------------------------------- Iteration 144( 3) --------------------------------------- +--------------------------------------- Iteration 144( 4) --------------------------------------- +--------------------------------------- Iteration 144( 5) --------------------------------------- +--------------------------------------- Iteration 144( 6) --------------------------------------- +--------------------------------------- Iteration 144( 7) --------------------------------------- +--------------------------------------- Iteration 144( 8) --------------------------------------- +--------------------------------------- Iteration 144( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.80166 -4770.27009 -4487.08015 311.78072 356.06614 -22.61951 + Hartree 3013.36235 3167.30076 3285.56794 154.18720 135.96955 -81.07338 + E(xc) -1797.94388 -1798.52218 -1798.15239 -0.37535 -0.00720 0.11155 + Local -3755.50548 -4127.97814 -4520.35887 -457.53761 -469.07091 107.50421 + n-local -422.79149 -411.25487 -406.25669 11.95778 13.23944 4.75233 + augment 216.30270 215.08629 214.16469 -0.94915 -2.59831 -0.83324 + Kinetic 7208.99270 7192.31091 7178.76071 -8.69393 -45.52178 -16.82399 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.38804 23.44547 23.41805 10.36967 -11.92306 -8.98203 + in kB 48.43401 41.46183 41.41334 18.33811 -21.08518 -15.88415 + external pressure 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2) --------------------------------------- +--------------------------------------- Iteration 145( 3) --------------------------------------- +--------------------------------------- Iteration 145( 4) --------------------------------------- +--------------------------------------- Iteration 145( 5) --------------------------------------- +--------------------------------------- Iteration 145( 6) --------------------------------------- +--------------------------------------- Iteration 145( 7) --------------------------------------- +--------------------------------------- Iteration 145( 8) --------------------------------------- +--------------------------------------- Iteration 145( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.19241 -4761.69042 -4480.28235 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+--------------------------------------- Iteration 146( 5) --------------------------------------- +--------------------------------------- Iteration 146( 6) --------------------------------------- +--------------------------------------- Iteration 146( 7) --------------------------------------- +--------------------------------------- Iteration 146( 8) --------------------------------------- +--------------------------------------- Iteration 146( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.00931 -4750.83585 -4474.63833 296.20863 364.83753 -29.78047 + Hartree 2993.68917 3171.14407 3315.00834 147.03820 143.30131 -84.66188 + E(xc) -1798.55308 -1799.00915 -1798.43274 -0.34760 -0.01657 0.10309 + Local -3718.42803 -4148.67815 -4565.38716 -435.97378 -485.55905 117.88802 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--------------------------------------- +--------------------------------------- Iteration 147( 8) --------------------------------------- +--------------------------------------- Iteration 147( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.33028 -4738.19901 -4468.50016 284.10460 367.70231 -33.42586 + Hartree 2980.15941 3174.33908 3324.52607 142.83626 145.21302 -85.71246 + E(xc) -1798.67883 -1799.08793 -1798.45119 -0.31486 -0.02877 0.11596 + Local -3686.79898 -4163.30264 -4581.89772 -420.80896 -490.56257 122.20783 + n-local -420.32161 -409.82310 -410.22877 10.58456 13.59089 4.20741 + augment 216.49087 215.02811 214.56241 -0.81947 -2.53425 -0.73671 + Kinetic 7213.89876 7190.76773 7182.62411 -7.58235 -43.67197 -14.97093 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 149( 3) --------------------------------------- +--------------------------------------- Iteration 149( 4) --------------------------------------- +--------------------------------------- Iteration 149( 5) --------------------------------------- +--------------------------------------- Iteration 149( 6) --------------------------------------- +--------------------------------------- Iteration 149( 7) --------------------------------------- +--------------------------------------- Iteration 149( 8) --------------------------------------- +--------------------------------------- Iteration 149( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5087.21580 -4708.69182 -4452.83256 258.11491 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--------------------------------------- +--------------------------------------- Iteration 151( 8) --------------------------------------- +--------------------------------------- Iteration 151( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5168.13940 -4674.49394 -4439.11885 239.45964 351.18349 -40.77053 + Hartree 2907.67668 3192.64397 3326.43222 130.02128 139.91424 -76.15251 + E(xc) -1797.58460 -1798.18047 -1797.61876 -0.11752 -0.05185 0.29513 + Local -3479.18987 -4241.51414 -4610.95573 -368.64388 -471.54832 116.57085 + n-local -424.86344 -407.58840 -408.22654 7.11995 13.14055 1.31316 + augment 216.53279 214.46993 214.14565 -0.54625 -2.31371 -0.60098 + Kinetic 7214.19425 7182.68918 7177.93046 -5.06841 -38.95115 -14.22040 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 153( 3) --------------------------------------- +--------------------------------------- Iteration 153( 4) --------------------------------------- +--------------------------------------- Iteration 153( 5) --------------------------------------- +--------------------------------------- Iteration 153( 6) --------------------------------------- +--------------------------------------- Iteration 153( 7) --------------------------------------- +--------------------------------------- Iteration 153( 8) --------------------------------------- +--------------------------------------- Iteration 153( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5241.59605 -4637.32406 -4441.46309 235.27981 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155( 7) --------------------------------------- +--------------------------------------- Iteration 155( 8) --------------------------------------- +--------------------------------------- Iteration 155( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5283.37553 -4603.95689 -4469.71240 240.56386 299.41721 30.74063 + Hartree 2842.23534 3221.44238 3295.95604 115.99732 128.57781 -33.67195 + E(xc) -1795.22554 -1796.19489 -1795.68825 -0.11969 0.00510 0.36376 + Local -3299.52443 -4338.40865 -4551.41838 -353.30159 -414.16271 3.66803 + n-local -429.11873 -404.18708 -406.38642 8.09008 9.85242 2.14815 + augment 215.99251 213.52846 213.43636 -0.66406 -1.82652 -0.83767 + Kinetic 7204.83983 7171.88195 7171.58166 -6.06479 -31.88522 -17.57993 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5289.29844 -4592.30221 -4493.18825 242.32654 286.24783 64.62332 + Hartree 2831.17371 3228.21280 3286.57822 110.20834 126.10297 -19.81911 + E(xc) -1794.63379 -1795.63210 -1795.11184 -0.14154 0.03007 0.32380 + Local -3280.68840 -4356.58347 -4520.48494 -347.85966 -399.81814 -42.11532 + n-local -429.01995 -403.90731 -407.31975 8.73662 8.85110 3.64184 + augment 215.78253 213.32643 213.41466 -0.73038 -1.69742 -0.98661 + Kinetic 7201.09844 7168.89968 7170.88901 -6.71212 -30.18820 -19.39042 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.18691 18.78662 11.54993 5.82779 -10.47179 -13.72249 + in kB 19.78335 33.22294 20.42531 10.30608 -18.51869 -24.26735 + external pressure = 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Iteration 157( 2) --------------------------------------- +--------------------------------------- Iteration 157( 3) --------------------------------------- +--------------------------------------- Iteration 157( 4) --------------------------------------- +--------------------------------------- Iteration 157( 5) --------------------------------------- +--------------------------------------- Iteration 157( 6) --------------------------------------- +--------------------------------------- Iteration 157( 7) --------------------------------------- +--------------------------------------- Iteration 157( 8) --------------------------------------- +--------------------------------------- Iteration 157( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5285.60974 -4585.67694 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--------------------------------------- +--------------------------------------- Iteration 158( 5) --------------------------------------- +--------------------------------------- Iteration 158( 6) --------------------------------------- +--------------------------------------- Iteration 158( 7) --------------------------------------- +--------------------------------------- Iteration 158( 8) --------------------------------------- +--------------------------------------- Iteration 158( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5273.60125 -4584.73859 -4551.45490 236.72827 263.45309 141.01446 + Hartree 2816.61422 3236.67963 3266.57583 95.75393 122.05462 7.46283 + E(xc) -1793.49368 -1794.43811 -1793.92629 -0.15803 0.08933 0.18934 + Local -3276.75355 -4372.91150 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159( 6) --------------------------------------- +--------------------------------------- Iteration 159( 7) --------------------------------------- +--------------------------------------- Iteration 159( 8) --------------------------------------- +--------------------------------------- Iteration 159( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5254.99673 -4589.20842 -4581.77578 229.04628 255.02341 178.57008 + Hartree 2813.73805 3237.91880 3256.22211 88.10676 121.17018 19.96361 + E(xc) -1792.97177 -1793.84569 -1793.37326 -0.15195 0.11966 0.11360 + Local -3289.84271 -4370.24583 -4407.80138 -309.90535 -366.47737 -187.54417 + n-local -427.00216 -405.89617 -411.85059 9.37647 6.18251 9.77589 + augment 215.13499 213.01128 213.67727 -0.82968 -1.38534 -1.52346 + Kinetic 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1) --------------------------------------- +--------------------------------------- Iteration 161( 2) --------------------------------------- +--------------------------------------- Iteration 161( 3) --------------------------------------- +--------------------------------------- Iteration 161( 4) --------------------------------------- +--------------------------------------- Iteration 161( 5) --------------------------------------- +--------------------------------------- Iteration 161( 6) --------------------------------------- +--------------------------------------- Iteration 161( 7) --------------------------------------- +--------------------------------------- Iteration 161( 8) --------------------------------------- +--------------------------------------- Iteration 161( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 168( 8) --------------------------------------- +--------------------------------------- Iteration 168( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.55611 -4641.78020 -4720.48589 211.26888 344.00122 246.14245 + Hartree 2881.13945 3267.30363 3187.45707 84.75665 187.57841 95.62429 + E(xc) -1791.78490 -1791.92223 -1792.21075 -0.18157 0.06943 0.35350 + Local -3555.79339 -4355.89807 -4200.11462 -288.54891 -518.28407 -331.32018 + n-local -418.62850 -416.54009 -414.65468 9.11185 7.49028 7.10182 + augment 213.74859 213.34270 214.14086 -0.87189 -1.53200 -1.55610 + Kinetic 7165.92539 7158.81277 7175.84877 -8.87742 -26.15422 -26.49960 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 170( 3) --------------------------------------- +--------------------------------------- Iteration 170( 4) --------------------------------------- +--------------------------------------- Iteration 170( 5) --------------------------------------- +--------------------------------------- Iteration 170( 6) --------------------------------------- +--------------------------------------- Iteration 170( 7) --------------------------------------- +--------------------------------------- Iteration 170( 8) --------------------------------------- +--------------------------------------- Iteration 170( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.16659 -4588.86401 -4726.14180 239.87844 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--------------------------------------- +--------------------------------------- Iteration 172( 8) --------------------------------------- +--------------------------------------- Iteration 172( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.37576 -4506.10617 -4735.26360 268.36827 388.64315 190.97871 + Hartree 2890.31327 3341.21205 3189.17841 115.98390 202.99825 99.19291 + E(xc) -1793.54523 -1793.92362 -1794.17125 -0.26180 -0.08591 0.48241 + Local -3545.80117 -4561.18865 -4189.21379 -374.66895 -574.38485 -284.88130 + n-local -420.24473 -410.93253 -413.02965 10.95555 10.58513 2.53968 + augment 214.13046 213.26678 214.46401 -0.95410 -1.88319 -1.12221 + Kinetic 7174.17905 7163.63805 7187.97771 -8.73590 -30.45037 -21.03641 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 174( 3) --------------------------------------- +--------------------------------------- Iteration 174( 4) --------------------------------------- +--------------------------------------- Iteration 174( 5) --------------------------------------- +--------------------------------------- Iteration 174( 6) --------------------------------------- +--------------------------------------- Iteration 174( 7) --------------------------------------- +--------------------------------------- Iteration 174( 8) --------------------------------------- +--------------------------------------- Iteration 174( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.89588 -4411.80980 -4749.48749 292.03961 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176( 7) --------------------------------------- +--------------------------------------- Iteration 176( 8) --------------------------------------- +--------------------------------------- Iteration 176( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.60453 -4325.10168 -4764.03865 309.34108 376.58202 141.17082 + Hartree 2890.44240 3411.71195 3185.22222 152.80177 184.14328 60.67585 + E(xc) -1795.61669 -1796.35620 -1796.49122 -0.18653 -0.16697 0.34529 + Local -3486.52295 -4803.15753 -4160.90422 -453.38240 -542.47249 -197.26784 + n-local -425.56301 -402.89883 -413.00485 10.08300 11.77149 2.88687 + augment 215.16570 213.02270 215.07698 -0.94788 -2.03746 -0.89296 + Kinetic 7188.47127 7163.98256 7201.92850 -9.13624 -33.13760 -17.34268 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 178( 3) --------------------------------------- +--------------------------------------- Iteration 178( 4) --------------------------------------- +--------------------------------------- Iteration 178( 5) --------------------------------------- +--------------------------------------- Iteration 178( 6) --------------------------------------- +--------------------------------------- Iteration 178( 7) --------------------------------------- +--------------------------------------- Iteration 178( 8) --------------------------------------- +--------------------------------------- Iteration 178( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5159.87397 -4257.75341 -4773.82234 318.59893 364.37324 117.95705 + Hartree 2893.18450 3440.01240 3179.87918 163.82666 174.12840 32.15703 + E(xc) -1796.66785 -1797.40048 -1797.55328 -0.16233 -0.21038 0.25901 + Local -3468.47270 -4895.22841 -4147.11494 -474.12287 -519.88391 -145.17783 + n-local -425.76199 -399.78240 -412.34447 9.59066 12.23413 3.90805 + augment 215.52535 212.85558 215.26310 -0.96622 -2.05610 -0.83340 + Kinetic 7196.27984 7163.70761 7208.13971 -10.06914 -33.35131 -16.13844 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.98599 23.18370 29.21977 6.69569 -4.76593 -7.86853 + in kB 19.42802 40.99891 51.67331 11.84091 -8.42824 -13.91499 + external pressure = 37.37 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 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--------------------------------------- +--------------------------------------- Iteration 180( 8) --------------------------------------- +--------------------------------------- Iteration 180( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5177.89849 -4215.16625 -4775.74912 320.75716 344.85801 98.22926 + Hartree 2893.09771 3464.20176 3173.32435 166.93623 166.31677 6.76645 + E(xc) -1797.41274 -1798.02788 -1798.24702 -0.17722 -0.18834 0.20541 + Local -3451.73447 -4960.33062 -4138.97800 -479.28391 -493.52094 -99.87150 + n-local -425.05637 -398.74399 -411.54098 9.79096 11.65631 4.68971 + augment 215.75279 212.75607 215.36188 -1.00713 -1.99934 -0.78121 + Kinetic 7202.14085 7163.05403 7211.90225 -11.23925 -33.06794 -15.33251 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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energy without entropy= -554.34585644 energy(sigma->0) = -554.34585644 +--------------------------------------- Iteration 181( 1) --------------------------------------- +--------------------------------------- Iteration 181( 2) --------------------------------------- +--------------------------------------- Iteration 181( 3) --------------------------------------- +--------------------------------------- Iteration 181( 4) --------------------------------------- +--------------------------------------- Iteration 181( 5) --------------------------------------- +--------------------------------------- Iteration 181( 6) --------------------------------------- +--------------------------------------- Iteration 181( 7) --------------------------------------- +--------------------------------------- Iteration 181( 8) --------------------------------------- +--------------------------------------- Iteration 181( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. 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--------------------------------------- +--------------------------------------- Iteration 182( 3) --------------------------------------- +--------------------------------------- Iteration 182( 4) --------------------------------------- +--------------------------------------- Iteration 182( 5) --------------------------------------- +--------------------------------------- Iteration 182( 6) --------------------------------------- +--------------------------------------- Iteration 182( 7) --------------------------------------- +--------------------------------------- Iteration 182( 8) --------------------------------------- +--------------------------------------- Iteration 182( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5192.00827 -4199.55417 -4767.21365 317.96279 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--------------------------------------- +--------------------------------------- Iteration 184( 8) --------------------------------------- +--------------------------------------- Iteration 184( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5197.67536 -4212.10722 -4746.92753 309.36261 296.38457 62.42055 + Hartree 2879.04535 3491.19680 3173.78386 160.93710 152.69393 -24.85459 + E(xc) -1797.91195 -1798.10863 -1798.53520 -0.27169 -0.02548 0.23684 + Local -3416.53890 -4993.51348 -4166.54587 -461.32256 -435.80798 -33.34726 + n-local -423.06129 -401.78195 -409.93797 10.42836 8.30228 3.97189 + augment 215.86912 212.97524 215.37006 -1.01865 -1.83578 -0.61889 + Kinetic 7205.04711 7163.85160 7211.34083 -11.60673 -32.30876 -14.06740 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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186( 2) --------------------------------------- +--------------------------------------- Iteration 186( 3) --------------------------------------- +--------------------------------------- Iteration 186( 4) --------------------------------------- +--------------------------------------- Iteration 186( 5) --------------------------------------- +--------------------------------------- Iteration 186( 6) --------------------------------------- +--------------------------------------- Iteration 186( 7) --------------------------------------- +--------------------------------------- Iteration 186( 8) --------------------------------------- +--------------------------------------- Iteration 186( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5194.93417 -4249.93399 -4719.14112 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188( 6) --------------------------------------- +--------------------------------------- Iteration 188( 7) --------------------------------------- +--------------------------------------- Iteration 188( 8) --------------------------------------- +--------------------------------------- Iteration 188( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5193.99484 -4302.81550 -4691.17265 270.48792 289.50585 19.92943 + Hartree 2862.94783 3459.17844 3197.02661 150.55601 141.78759 -41.40974 + E(xc) -1797.70995 -1797.41265 -1797.99327 -0.28391 -0.08574 0.45131 + Local -3398.59398 -4878.57454 -4243.66028 -415.11320 -416.97964 22.77404 + n-local -418.99207 -406.86946 -408.74313 9.11105 9.37059 0.17106 + augment 215.41246 213.34489 215.00805 -0.79230 -1.88794 -0.39958 + Kinetic 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190( 1) --------------------------------------- +--------------------------------------- Iteration 190( 2) --------------------------------------- +--------------------------------------- Iteration 190( 3) --------------------------------------- +--------------------------------------- Iteration 190( 4) --------------------------------------- +--------------------------------------- Iteration 190( 5) --------------------------------------- +--------------------------------------- Iteration 190( 6) --------------------------------------- +--------------------------------------- Iteration 190( 7) --------------------------------------- +--------------------------------------- Iteration 190( 8) --------------------------------------- +--------------------------------------- Iteration 190( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 191( 3) --------------------------------------- +--------------------------------------- Iteration 191( 4) --------------------------------------- +--------------------------------------- Iteration 191( 5) --------------------------------------- +--------------------------------------- Iteration 191( 6) --------------------------------------- +--------------------------------------- Iteration 191( 7) --------------------------------------- +--------------------------------------- Iteration 191( 8) --------------------------------------- +--------------------------------------- Iteration 191( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5212.94057 -4383.54787 -4652.61665 234.47054 290.43768 22.15928 + Hartree 2861.55925 3401.34800 3200.56751 138.17268 133.77002 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--------------------------------------- +--------------------------------------- Iteration 195( 3) --------------------------------------- +--------------------------------------- Iteration 195( 4) --------------------------------------- +--------------------------------------- Iteration 195( 5) --------------------------------------- +--------------------------------------- Iteration 195( 6) --------------------------------------- +--------------------------------------- Iteration 195( 7) --------------------------------------- +--------------------------------------- Iteration 195( 8) --------------------------------------- +--------------------------------------- Iteration 195( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5223.59403 -4454.56100 -4650.94571 202.63035 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--------------------------------------- +--------------------------------------- Iteration 197( 8) --------------------------------------- +--------------------------------------- Iteration 197( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5199.53519 -4463.03376 -4699.27615 199.32108 252.51620 177.85165 + Hartree 2914.98040 3312.11251 3135.29298 91.48053 117.04707 28.75938 + E(xc) -1794.95606 -1795.11722 -1795.50305 -0.25870 0.06482 0.30688 + Local -3455.07459 -4569.39084 -4166.43763 -284.51271 -357.46843 -196.78445 + n-local -426.10966 -406.20332 -406.35717 7.71188 6.38958 7.12674 + augment 215.36888 212.83810 214.19089 -0.62777 -1.50761 -1.36364 + Kinetic 7197.05790 7156.90131 7185.77602 -5.99582 -27.05373 -24.43048 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 199( 3) --------------------------------------- +--------------------------------------- Iteration 199( 4) --------------------------------------- +--------------------------------------- Iteration 199( 5) --------------------------------------- +--------------------------------------- Iteration 199( 6) --------------------------------------- +--------------------------------------- Iteration 199( 7) --------------------------------------- +--------------------------------------- Iteration 199( 8) --------------------------------------- +--------------------------------------- Iteration 199( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5163.69163 -4454.84039 -4768.86074 200.19540 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203( 2) --------------------------------------- +--------------------------------------- Iteration 203( 3) --------------------------------------- +--------------------------------------- Iteration 203( 4) --------------------------------------- +--------------------------------------- Iteration 203( 5) --------------------------------------- +--------------------------------------- Iteration 203( 6) --------------------------------------- +--------------------------------------- Iteration 203( 7) --------------------------------------- +--------------------------------------- Iteration 203( 8) --------------------------------------- +--------------------------------------- Iteration 203( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.80028 -4443.84572 -4866.58612 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--------------------------------------- +--------------------------------------- Iteration 205( 8) --------------------------------------- +--------------------------------------- Iteration 205( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.00351 -4466.18821 -4860.25481 170.50465 296.16148 184.54804 + Hartree 3019.46527 3238.86153 3058.41844 87.82463 133.27152 55.96508 + E(xc) -1794.28861 -1794.78181 -1794.43290 -0.31521 0.00301 0.40413 + Local -3675.31365 -4477.80740 -3935.48391 -255.10440 -416.58304 -232.22582 + n-local -430.30657 -400.19357 -416.11164 7.32899 8.42647 5.39537 + augment 216.67975 212.29158 214.83818 -0.31868 -1.40831 -1.34621 + Kinetic 7207.39839 7140.11995 7182.35210 0.05625 -26.77934 -25.84996 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 207( 3) --------------------------------------- +--------------------------------------- Iteration 207( 4) --------------------------------------- +--------------------------------------- Iteration 207( 5) --------------------------------------- +--------------------------------------- Iteration 207( 6) --------------------------------------- +--------------------------------------- Iteration 207( 7) --------------------------------------- +--------------------------------------- Iteration 207( 8) --------------------------------------- +--------------------------------------- Iteration 207( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.71318 -4509.33646 -4819.70061 148.41011 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--------------------------------------- +--------------------------------------- Iteration 209( 8) --------------------------------------- +--------------------------------------- Iteration 209( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.26216 -4564.41308 -4761.55302 130.25683 294.40096 112.30067 + Hartree 3048.00216 3207.17448 3074.63169 90.88211 142.21427 21.94004 + E(xc) -1795.04654 -1795.53476 -1795.58726 -0.13458 0.12408 0.42908 + Local -3721.78244 -4355.67713 -4039.94171 -224.92012 -425.73117 -130.19161 + n-local -433.91891 -405.92998 -410.39072 2.86316 6.76232 3.29497 + augment 217.40865 213.31412 214.77863 0.18947 -1.40755 -1.12979 + Kinetic 7211.94045 7150.69549 7178.44379 6.29785 -27.69861 -23.09180 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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211( 2) --------------------------------------- +--------------------------------------- Iteration 211( 3) --------------------------------------- +--------------------------------------- Iteration 211( 4) --------------------------------------- +--------------------------------------- Iteration 211( 5) --------------------------------------- +--------------------------------------- Iteration 211( 6) --------------------------------------- +--------------------------------------- Iteration 211( 7) --------------------------------------- +--------------------------------------- Iteration 211( 8) --------------------------------------- +--------------------------------------- Iteration 211( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.64177 -4617.70456 -4704.91243 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--------------------------------------- +--------------------------------------- Iteration 213( 8) --------------------------------------- +--------------------------------------- Iteration 213( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.60158 -4656.33893 -4669.20602 131.46324 292.53654 111.07332 + Hartree 3049.79594 3209.25313 3094.47776 94.19267 152.22361 -5.44910 + E(xc) -1796.37862 -1796.58323 -1797.06674 -0.05930 0.24769 0.17298 + Local -3746.52033 -4278.46477 -4143.99057 -229.82165 -435.04666 -99.04108 + n-local -431.59799 -412.49597 -404.66561 1.64092 5.34302 7.63021 + augment 217.44811 214.35049 214.83177 0.20394 -1.47600 -1.25561 + Kinetic 7212.29511 7164.94816 7180.01459 5.48660 -28.89620 -21.63645 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 215( 3) --------------------------------------- +--------------------------------------- Iteration 215( 4) --------------------------------------- +--------------------------------------- Iteration 215( 5) --------------------------------------- +--------------------------------------- Iteration 215( 6) --------------------------------------- +--------------------------------------- Iteration 215( 7) --------------------------------------- +--------------------------------------- Iteration 215( 8) --------------------------------------- +--------------------------------------- Iteration 215( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.21632 -4672.87345 -4669.16545 152.61448 305.53889 119.89557 + Hartree 3048.53220 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POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.282934 1.243261 0.454424 + 4.71957 5.02848 3.11677 -0.771335 -3.140408 -0.957174 + -4.82834 8.47557 6.91764 -0.106895 -0.353015 0.188662 + -0.23912 1.72189 2.70651 -1.065327 1.353025 0.229925 + 2.53549 2.54896 9.62624 0.295932 -0.026072 1.768891 + -3.44310 8.10519 9.50143 1.880013 0.735307 1.236122 + 7.63132 0.39201 4.85397 0.081829 0.793683 -0.906715 + 3.08480 4.01785 5.31598 -0.204232 -1.605740 1.583869 + 0.91041 2.63082 6.85155 0.659411 -0.932768 1.602530 + -0.76328 8.33887 1.20022 1.679450 1.757321 -0.068343 + 0.04955 6.69024 9.51971 -0.574843 -0.541176 0.894188 + 2.04970 4.93956 0.47140 -0.821157 0.338512 0.461993 + 1.36314 6.82916 2.84488 -0.500794 -0.912639 -0.464131 + 2.14149 8.30729 8.75229 -1.066246 0.947379 -1.085416 + 8.06404 1.32186 0.26239 -0.264243 -0.242690 0.521226 + -1.02724 4.85985 2.80515 2.029142 0.008993 0.320659 + 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--------------------------------------- +--------------------------------------- Iteration 216( 6) --------------------------------------- +--------------------------------------- Iteration 216( 7) --------------------------------------- +--------------------------------------- Iteration 216( 8) --------------------------------------- +--------------------------------------- Iteration 216( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.96457 -4672.03698 -4683.84762 167.49361 317.08231 120.60580 + Hartree 3049.37188 3206.50983 3101.04512 105.42728 163.58371 -21.46820 + E(xc) -1796.89703 -1796.94174 -1797.29445 -0.07940 0.22352 -0.00101 + Local -3778.85268 -4261.59426 -4138.86292 -274.29402 -469.28889 -89.54917 + n-local -427.06842 -412.30455 -406.65995 3.09622 6.40222 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--------------------------------------- +--------------------------------------- Iteration 217( 8) --------------------------------------- +--------------------------------------- Iteration 217( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.38932 -4665.27136 -4707.38623 184.91747 331.44270 117.30214 + Hartree 3051.52379 3203.34368 3098.22455 110.56199 168.59072 -27.82089 + E(xc) -1796.88141 -1796.91586 -1797.15849 -0.09224 0.18488 -0.03382 + Local -3793.96110 -4263.88747 -4114.75319 -295.65378 -487.57467 -79.29337 + n-local -425.63270 -411.05152 -408.12088 3.96728 7.50183 11.16707 + augment 216.76628 214.09288 215.04290 -0.25841 -1.64870 -1.33128 + Kinetic 7210.31668 7166.14626 7186.11386 -1.13303 -30.00157 -20.89331 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 219( 3) --------------------------------------- +--------------------------------------- Iteration 219( 4) --------------------------------------- +--------------------------------------- Iteration 219( 5) --------------------------------------- +--------------------------------------- Iteration 219( 6) --------------------------------------- +--------------------------------------- Iteration 219( 7) --------------------------------------- +--------------------------------------- Iteration 219( 8) --------------------------------------- +--------------------------------------- Iteration 219( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.05469 -4636.98648 -4774.60667 225.43966 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+--------------------------------------- Iteration 220( 5) --------------------------------------- +--------------------------------------- Iteration 220( 6) --------------------------------------- +--------------------------------------- Iteration 220( 7) --------------------------------------- +--------------------------------------- Iteration 220( 8) --------------------------------------- +--------------------------------------- Iteration 220( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.79252 -4617.87561 -4814.15213 246.43316 377.39670 84.25915 + Hartree 3061.70239 3197.65609 3070.41843 122.57560 186.85439 -47.27630 + E(xc) -1796.29434 -1796.38907 -1796.28882 -0.22170 0.07562 -0.03969 + Local -3839.31025 -4299.13096 -3988.01846 -363.79641 -549.14654 -27.13730 + 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--------------------------------------- +--------------------------------------- Iteration 221( 8) --------------------------------------- +--------------------------------------- Iteration 221( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.85793 -4597.30799 -4854.47862 265.56171 388.00515 69.10391 + Hartree 3064.40881 3199.44949 3055.29523 123.30192 193.15030 -51.39878 + E(xc) -1795.93213 -1796.06150 -1795.87514 -0.30105 0.07042 -0.01535 + Local -3850.02112 -4319.31035 -3934.93035 -381.37355 -565.98284 -8.74254 + n-local -422.34179 -404.60869 -415.05684 10.02464 10.42902 9.48346 + augment 216.08111 212.99127 215.07793 -0.96476 -1.73568 -1.10388 + Kinetic 7206.83162 7154.89532 7188.73696 -10.26402 -29.89307 -18.34089 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 223( 3) --------------------------------------- +--------------------------------------- Iteration 223( 4) --------------------------------------- +--------------------------------------- Iteration 223( 5) --------------------------------------- +--------------------------------------- Iteration 223( 6) --------------------------------------- +--------------------------------------- Iteration 223( 7) --------------------------------------- +--------------------------------------- Iteration 223( 8) --------------------------------------- +--------------------------------------- Iteration 223( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.20889 -4558.44205 -4927.16761 290.00779 395.48632 41.89754 + Hartree 3067.40645 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--------------------------------------- +--------------------------------------- Iteration 224( 6) --------------------------------------- +--------------------------------------- Iteration 224( 7) --------------------------------------- +--------------------------------------- Iteration 224( 8) --------------------------------------- +--------------------------------------- Iteration 224( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.78647 -4543.50929 -4955.35448 291.99610 392.32444 32.72916 + Hartree 3067.83461 3217.75161 3001.88794 112.99985 205.92401 -47.41807 + E(xc) -1794.64985 -1794.90168 -1794.64106 -0.51886 0.14677 0.08217 + Local -3864.34116 -4387.53025 -3783.91836 -392.66867 -585.28268 19.33970 + n-local -423.25093 -402.81042 -417.17000 14.56722 9.21078 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--------------------------------------- +--------------------------------------- Iteration 225( 8) --------------------------------------- +--------------------------------------- Iteration 225( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.56354 -4533.54253 -4976.42566 286.24317 385.55279 28.02184 + Hartree 3067.56893 3226.21750 2984.68055 106.68623 207.00427 -39.66612 + E(xc) -1794.23227 -1794.51526 -1794.30019 -0.54630 0.18461 0.11643 + Local -3864.66058 -4406.00662 -3745.12370 -380.48181 -580.71503 14.49976 + n-local -423.71453 -402.85534 -416.72593 14.93221 8.44401 4.98129 + augment 215.71682 212.34585 214.75177 -1.35434 -1.59227 -0.59901 + Kinetic 7200.10335 7145.62493 7183.31806 -14.81740 -27.94361 -12.54559 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 227( 3) --------------------------------------- +--------------------------------------- Iteration 227( 4) --------------------------------------- +--------------------------------------- Iteration 227( 5) --------------------------------------- +--------------------------------------- Iteration 227( 6) --------------------------------------- +--------------------------------------- Iteration 227( 7) --------------------------------------- +--------------------------------------- Iteration 227( 8) --------------------------------------- +--------------------------------------- Iteration 227( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.82173 -4529.66314 -4997.70533 254.16090 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+--------------------------------------- Iteration 228( 5) --------------------------------------- +--------------------------------------- Iteration 228( 6) --------------------------------------- +--------------------------------------- Iteration 228( 7) --------------------------------------- +--------------------------------------- Iteration 228( 8) --------------------------------------- +--------------------------------------- Iteration 228( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.90846 -4534.11712 -4999.83642 231.07229 357.63785 43.74912 + Hartree 3060.76815 3247.57087 2948.45388 87.67213 201.08789 -2.07246 + E(xc) -1793.19296 -1793.47548 -1793.48456 -0.45563 0.25603 0.19755 + Local -3855.59229 -4430.49369 -3681.17775 -310.71557 -549.45730 -43.55967 + 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229( 7) --------------------------------------- +--------------------------------------- Iteration 229( 8) --------------------------------------- +--------------------------------------- Iteration 229( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.49544 -4540.89198 -4997.76091 206.17461 350.83444 56.92042 + Hartree 3055.79929 3251.86121 2943.95746 82.82423 197.10356 11.97390 + E(xc) -1792.94192 -1793.20275 -1793.25776 -0.38391 0.25116 0.20986 + Local -3848.61657 -4429.74362 -3677.30498 -283.48230 -538.88117 -71.66185 + n-local -424.51025 -406.59363 -413.74295 10.20871 6.45075 2.08221 + augment 215.43216 212.54198 214.08063 -0.90203 -1.53349 -0.21885 + Kinetic 7192.19986 7146.61754 7173.51514 -9.85531 -27.48781 -7.06697 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 231( 3) --------------------------------------- +--------------------------------------- Iteration 231( 4) --------------------------------------- +--------------------------------------- Iteration 231( 5) --------------------------------------- +--------------------------------------- Iteration 231( 6) --------------------------------------- +--------------------------------------- Iteration 231( 7) --------------------------------------- +--------------------------------------- Iteration 231( 8) --------------------------------------- +--------------------------------------- Iteration 231( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.59407 -4555.43136 -4984.37712 160.92516 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--------------------------------------- +--------------------------------------- Iteration 233( 8) --------------------------------------- +--------------------------------------- Iteration 233( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.30283 -4564.78322 -4961.35916 134.85636 354.42032 112.20404 + Hartree 3031.30361 3261.12029 2962.26513 73.24228 178.88305 53.61090 + E(xc) -1792.55025 -1792.80261 -1792.73342 -0.11107 0.02469 0.26425 + Local -3810.64638 -4419.91910 -3728.73895 -210.73320 -520.72526 -169.66494 + n-local -423.76181 -409.36500 -414.49457 3.86356 9.77433 1.84067 + augment 215.26063 213.15391 213.79853 -0.33463 -1.76462 -0.22861 + Kinetic 7186.97412 7153.23995 7166.08910 -3.51168 -30.18232 -6.16911 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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energy without entropy= -554.64690220 energy(sigma->0) = -554.64690220 +--------------------------------------- Iteration 234( 1) --------------------------------------- +--------------------------------------- Iteration 234( 2) --------------------------------------- +--------------------------------------- Iteration 234( 3) --------------------------------------- +--------------------------------------- Iteration 234( 4) --------------------------------------- +--------------------------------------- Iteration 234( 5) --------------------------------------- +--------------------------------------- Iteration 234( 6) --------------------------------------- +--------------------------------------- Iteration 234( 7) --------------------------------------- +--------------------------------------- Iteration 234( 8) --------------------------------------- +--------------------------------------- Iteration 234( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. 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--------------------------------------- +--------------------------------------- Iteration 235( 3) --------------------------------------- +--------------------------------------- Iteration 235( 4) --------------------------------------- +--------------------------------------- Iteration 235( 5) --------------------------------------- +--------------------------------------- Iteration 235( 6) --------------------------------------- +--------------------------------------- Iteration 235( 7) --------------------------------------- +--------------------------------------- Iteration 235( 8) --------------------------------------- +--------------------------------------- Iteration 235( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.77020 -4567.10623 -4933.41424 136.00135 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--------------------------------------- +--------------------------------------- Iteration 241( 8) --------------------------------------- +--------------------------------------- Iteration 241( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.17207 -4509.57793 -4877.21924 259.59351 312.07466 145.32780 + Hartree 3044.31637 3352.24274 3002.84156 112.28132 136.37209 33.78189 + E(xc) -1794.75259 -1794.78706 -1794.67540 -0.19206 -0.23251 0.05286 + Local -3829.70797 -4571.53393 -3849.96872 -364.79612 -434.33798 -175.07121 + n-local -421.90828 -413.55351 -414.31758 9.48829 12.48202 6.96091 + augment 215.71434 214.63511 214.25583 -0.92528 -2.06464 -0.81257 + Kinetic 7192.50506 7174.42209 7167.06017 -10.72028 -35.09172 -11.24472 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 244( 5) --------------------------------------- +--------------------------------------- Iteration 244( 6) --------------------------------------- +--------------------------------------- Iteration 244( 7) --------------------------------------- +--------------------------------------- Iteration 244( 8) --------------------------------------- +--------------------------------------- Iteration 244( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.43389 -4470.69157 -4822.75274 314.38819 264.45864 89.27959 + Hartree 3025.26478 3385.12419 3033.94985 142.09679 112.49048 -16.53898 + E(xc) -1795.38212 -1795.41060 -1795.48225 -0.20115 -0.18460 -0.07837 + Local -3768.03024 -4642.94522 -3934.80878 -446.94421 -363.76219 -67.34630 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--------------------------------------- +--------------------------------------- Iteration 245( 8) --------------------------------------- +--------------------------------------- Iteration 245( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.04575 -4465.14296 -4798.38393 322.37625 251.70712 63.63521 + Hartree 3015.71300 3389.57927 3048.38642 149.10637 104.58303 -35.43785 + E(xc) -1795.50019 -1795.53581 -1795.70333 -0.18577 -0.17059 -0.11501 + Local -3740.39684 -4652.94035 -3973.04807 -461.85136 -342.98952 -22.94487 + n-local -425.08262 -415.33942 -411.28059 10.83768 10.76221 8.50902 + augment 216.16344 215.13713 214.54347 -1.10276 -2.07176 -0.84587 + Kinetic 7195.31775 7179.20040 7170.22061 -13.25955 -36.37404 -10.50053 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 247( 3) --------------------------------------- +--------------------------------------- Iteration 247( 4) --------------------------------------- +--------------------------------------- Iteration 247( 5) --------------------------------------- +--------------------------------------- Iteration 247( 6) --------------------------------------- +--------------------------------------- Iteration 247( 7) --------------------------------------- +--------------------------------------- Iteration 247( 8) --------------------------------------- +--------------------------------------- Iteration 247( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.78653 -4468.50308 -4756.49488 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--------------------------------------- +--------------------------------------- Iteration 249( 8) --------------------------------------- +--------------------------------------- Iteration 249( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.90080 -4487.75694 -4740.44686 300.22146 226.62712 -29.93441 + Hartree 2996.19344 3371.33985 3086.19762 150.65865 80.25951 -93.84738 + E(xc) -1795.32660 -1795.41747 -1795.69448 -0.08948 -0.16412 -0.21283 + Local -3691.17171 -4612.29626 -4068.44717 -442.92365 -291.68253 126.50384 + n-local -425.56537 -414.86361 -408.51130 8.60014 11.17097 7.84849 + augment 216.00867 214.90893 214.29083 -0.98718 -2.16522 -0.58453 + Kinetic 7195.72870 7178.03717 7169.70814 -12.59479 -37.60298 -6.18710 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 251( 3) --------------------------------------- +--------------------------------------- Iteration 251( 4) --------------------------------------- +--------------------------------------- Iteration 251( 5) --------------------------------------- +--------------------------------------- Iteration 251( 6) --------------------------------------- +--------------------------------------- Iteration 251( 7) --------------------------------------- +--------------------------------------- Iteration 251( 8) --------------------------------------- +--------------------------------------- Iteration 251( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.32275 -4512.41956 -4750.72533 273.15569 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+--------------------------------------- Iteration 252( 5) --------------------------------------- +--------------------------------------- Iteration 252( 6) --------------------------------------- +--------------------------------------- Iteration 252( 7) --------------------------------------- +--------------------------------------- Iteration 252( 8) --------------------------------------- +--------------------------------------- Iteration 252( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.21336 -4523.48275 -4760.76133 261.03450 225.34203 -76.21689 + Hartree 3010.70936 3346.40788 3077.99822 136.41857 74.16525 -110.63504 + E(xc) -1794.79171 -1794.87248 -1794.91151 -0.08599 -0.15500 -0.15957 + Local -3740.27108 -4552.60962 -4041.48204 -390.78192 -283.53360 186.03596 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--------------------------------------- +--------------------------------------- Iteration 253( 8) --------------------------------------- +--------------------------------------- Iteration 253( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.57318 -4532.59016 -4770.89908 251.12009 225.91814 -87.95443 + Hartree 3018.70875 3341.01099 3072.60155 133.32732 74.36517 -112.76735 + E(xc) -1794.66823 -1794.74166 -1794.69806 -0.10528 -0.14307 -0.12046 + Local -3763.65039 -4538.53182 -4026.14956 -378.06863 -284.36995 198.82078 + n-local -422.04885 -413.49702 -411.15671 7.27273 11.19381 4.68824 + augment 215.46531 214.39275 213.84076 -0.85793 -2.18046 -0.25841 + Kinetic 7192.68343 7173.92291 7166.78387 -10.34380 -37.41377 -2.10147 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 255( 3) --------------------------------------- +--------------------------------------- Iteration 255( 4) --------------------------------------- +--------------------------------------- Iteration 255( 5) --------------------------------------- +--------------------------------------- Iteration 255( 6) --------------------------------------- +--------------------------------------- Iteration 255( 7) --------------------------------------- +--------------------------------------- Iteration 255( 8) --------------------------------------- +--------------------------------------- Iteration 255( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.41018 -4543.82419 -4784.55023 238.73454 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Iteration 256( 5) --------------------------------------- +--------------------------------------- Iteration 256( 6) --------------------------------------- +--------------------------------------- Iteration 256( 7) --------------------------------------- +--------------------------------------- Iteration 256( 8) --------------------------------------- +--------------------------------------- Iteration 256( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4954.29502 -4545.77467 -4785.96131 235.32829 228.86159 -110.20489 + Hartree 3040.63014 3332.23329 3066.30756 133.34394 78.87064 -113.32880 + E(xc) -1794.62401 -1794.70822 -1794.47682 -0.19122 -0.11178 0.00924 + Local -3820.37104 -4516.87162 -4004.57630 -363.14769 -292.37744 219.77073 + n-local -419.91503 -412.25007 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.21482019 eV + + energy without entropy= -555.21482019 energy(sigma->0) = -555.21482019 +--------------------------------------- Iteration 257( 1) --------------------------------------- +--------------------------------------- Iteration 257( 2) --------------------------------------- +--------------------------------------- Iteration 257( 3) --------------------------------------- +--------------------------------------- Iteration 257( 4) --------------------------------------- +--------------------------------------- Iteration 257( 5) --------------------------------------- +--------------------------------------- Iteration 257( 6) --------------------------------------- +--------------------------------------- Iteration 257( 7) --------------------------------------- +--------------------------------------- Iteration 257( 8) --------------------------------------- +--------------------------------------- Iteration 257( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.68317 -4545.06850 -4783.26704 232.69864 230.45167 -111.35617 + Hartree 3045.03394 3330.30091 3070.24230 135.24264 81.08362 -111.74656 + E(xc) -1794.71994 -1794.82959 -1794.55678 -0.21417 -0.10875 0.04574 + Local -3829.08175 -4515.06600 -4011.14694 -362.89621 -296.36158 219.32230 + n-local -419.79617 -411.71933 -412.13154 7.27763 10.48036 2.12881 + augment 215.27774 214.00934 213.57684 -0.74351 -2.09577 -0.29133 + Kinetic 7194.31838 7170.73497 7168.88985 -6.76312 -35.71504 -3.98678 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.12185 5.13461 8.37951 4.60190 -12.26548 -5.88399 + in kB 30.27890 9.08023 14.81863 8.13817 -21.69073 -10.40547 + external pressure = 18.06 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 1.079587 -2.262540 0.801867 + 4.54414 4.80824 3.16288 0.626834 -0.061486 -0.882330 + 4.92167 8.39558 6.86092 -1.148818 0.100356 0.958054 + -0.29517 1.77396 2.99899 0.311125 -1.060696 -0.616065 + 2.62424 2.47412 9.59996 -2.109093 -1.078166 2.204366 + -3.55304 8.03357 9.54541 0.170327 0.482322 0.304004 + 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+--------------------------------------- Iteration 259( 3) --------------------------------------- +--------------------------------------- Iteration 259( 4) --------------------------------------- +--------------------------------------- Iteration 259( 5) --------------------------------------- +--------------------------------------- Iteration 259( 6) --------------------------------------- +--------------------------------------- Iteration 259( 7) --------------------------------------- +--------------------------------------- Iteration 259( 8) --------------------------------------- +--------------------------------------- Iteration 259( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.43955 -4535.34377 -4767.61781 227.25297 234.82508 -99.96302 + Hartree 3047.86146 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5) --------------------------------------- +--------------------------------------- Iteration 260( 6) --------------------------------------- +--------------------------------------- Iteration 260( 7) --------------------------------------- +--------------------------------------- Iteration 260( 8) --------------------------------------- +--------------------------------------- Iteration 260( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.37454 -4526.60744 -4756.49492 224.24188 236.97174 -86.37341 + Hartree 3046.76487 3325.39289 3099.71833 138.70846 87.25662 -100.53259 + E(xc) -1795.12475 -1795.44930 -1795.07948 -0.23733 -0.13480 0.09709 + Local -3818.88373 -4523.85926 -4068.30914 -360.18704 -309.04811 185.42564 + n-local -421.65613 -409.00519 -412.30624 6.81657 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--------------------------------------- +--------------------------------------- Iteration 263( 3) --------------------------------------- +--------------------------------------- Iteration 263( 4) --------------------------------------- +--------------------------------------- Iteration 263( 5) --------------------------------------- +--------------------------------------- Iteration 263( 6) --------------------------------------- +--------------------------------------- Iteration 263( 7) --------------------------------------- +--------------------------------------- Iteration 263( 8) --------------------------------------- +--------------------------------------- Iteration 263( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.08048 -4494.26313 -4722.34450 216.66423 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--------------------------------------- +--------------------------------------- Iteration 265( 8) --------------------------------------- +--------------------------------------- Iteration 265( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.92674 -4480.70349 -4706.80714 213.56918 226.63014 34.64954 + Hartree 3037.53034 3337.80600 3159.63385 117.71434 88.04982 -60.16207 + E(xc) -1795.96064 -1796.69234 -1796.33506 -0.38908 -0.09327 0.01121 + Local -3782.02549 -4573.59101 -4182.92015 -328.61311 -300.66122 33.43080 + n-local -426.38748 -405.92131 -412.50440 8.46136 9.67505 7.62193 + augment 216.32846 213.54133 214.76608 -0.49703 -1.87303 -1.13595 + Kinetic 7206.01589 7162.37801 7186.54235 -1.19618 -31.63598 -18.50989 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 267( 3) --------------------------------------- +--------------------------------------- Iteration 267( 4) --------------------------------------- +--------------------------------------- Iteration 267( 5) --------------------------------------- +--------------------------------------- Iteration 267( 6) --------------------------------------- +--------------------------------------- Iteration 267( 7) --------------------------------------- +--------------------------------------- Iteration 267( 8) --------------------------------------- +--------------------------------------- Iteration 267( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.13112 -4485.51676 -4700.02893 211.09367 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--------------------------------------- +--------------------------------------- Iteration 271( 3) --------------------------------------- +--------------------------------------- Iteration 271( 4) --------------------------------------- +--------------------------------------- Iteration 271( 5) --------------------------------------- +--------------------------------------- Iteration 271( 6) --------------------------------------- +--------------------------------------- Iteration 271( 7) --------------------------------------- +--------------------------------------- Iteration 271( 8) --------------------------------------- +--------------------------------------- Iteration 271( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.31290 -4549.48625 -4716.28869 199.44026 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--------------------------------------- +--------------------------------------- Iteration 273( 8) --------------------------------------- +--------------------------------------- Iteration 273( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4819.91466 -4583.55132 -4740.78712 182.17221 244.57706 130.49930 + Hartree 3112.53073 3310.95402 3143.70610 104.79882 117.38485 29.95786 + E(xc) -1797.28487 -1797.66382 -1797.45217 -0.61113 0.04108 0.34348 + Local -4023.38685 -4452.05166 -4135.58797 -287.03988 -349.84337 -156.81697 + n-local -418.11788 -410.98412 -412.05324 9.51866 7.71543 3.33109 + augment 215.75601 214.10633 214.95549 -0.15063 -1.78222 -0.67502 + Kinetic 7203.63746 7175.89600 7191.56090 5.56598 -31.33437 -14.06328 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 275( 3) --------------------------------------- +--------------------------------------- Iteration 275( 4) --------------------------------------- +--------------------------------------- Iteration 275( 5) --------------------------------------- +--------------------------------------- Iteration 275( 6) --------------------------------------- +--------------------------------------- Iteration 275( 7) --------------------------------------- +--------------------------------------- Iteration 275( 8) --------------------------------------- +--------------------------------------- Iteration 275( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4789.59794 -4602.53373 -4768.36483 156.06383 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--------------------------------------- +--------------------------------------- Iteration 277( 8) --------------------------------------- +--------------------------------------- Iteration 277( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4784.68437 -4611.35496 -4786.59520 128.61262 276.63869 137.83785 + Hartree 3142.85826 3282.00300 3097.32632 97.79317 124.48145 63.43153 + E(xc) -1797.15954 -1797.71956 -1797.30540 -0.43631 -0.01884 0.44414 + Local -4091.42615 -4394.85430 -4042.11200 -232.27156 -387.03215 -203.59257 + n-local -418.07336 -408.97820 -411.67113 5.10414 9.27477 0.52882 + augment 215.66438 214.10108 214.55806 0.33560 -1.84729 -0.33388 + Kinetic 7204.19510 7178.88012 7186.73722 11.63605 -31.93190 -8.88959 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 279( 3) --------------------------------------- +--------------------------------------- Iteration 279( 4) --------------------------------------- +--------------------------------------- Iteration 279( 5) --------------------------------------- +--------------------------------------- Iteration 279( 6) --------------------------------------- +--------------------------------------- Iteration 279( 7) --------------------------------------- +--------------------------------------- Iteration 279( 8) --------------------------------------- +--------------------------------------- Iteration 279( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4796.86409 -4620.28339 -4792.26613 110.46463 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281( 7) --------------------------------------- +--------------------------------------- Iteration 281( 8) --------------------------------------- +--------------------------------------- Iteration 281( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4813.43109 -4629.51321 -4796.80526 108.03719 268.97127 160.56888 + Hartree 3154.53621 3263.95701 3052.58833 81.96489 107.35558 78.57840 + E(xc) -1796.36636 -1797.17822 -1796.95540 -0.38972 -0.01386 0.33809 + Local -4079.07887 -4358.85800 -3981.72281 -194.45690 -361.34052 -241.28424 + n-local -423.30208 -409.42369 -408.05451 4.18747 9.19362 1.88492 + augment 216.06215 214.16943 214.20997 0.38229 -1.78317 -0.39213 + Kinetic 7204.77275 7176.64078 7179.89626 12.03659 -32.45623 -8.18957 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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283( 2) --------------------------------------- +--------------------------------------- Iteration 283( 3) --------------------------------------- +--------------------------------------- Iteration 283( 4) --------------------------------------- +--------------------------------------- Iteration 283( 5) --------------------------------------- +--------------------------------------- Iteration 283( 6) --------------------------------------- +--------------------------------------- Iteration 283( 7) --------------------------------------- +--------------------------------------- Iteration 283( 8) --------------------------------------- +--------------------------------------- Iteration 283( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4826.43221 -4633.23946 -4813.51968 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--------------------------------------- +--------------------------------------- Iteration 285( 8) --------------------------------------- +--------------------------------------- Iteration 285( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4831.52119 -4632.46272 -4843.63531 144.36958 231.98264 162.02611 + Hartree 3168.76844 3251.78406 2998.82562 100.89105 99.48175 67.49995 + E(xc) -1794.75197 -1795.87254 -1795.65206 -0.41743 0.16865 0.14651 + Local -4077.16968 -4341.75161 -3879.89757 -245.52873 -319.99652 -228.65939 + n-local -428.63880 -409.18608 -407.86484 5.51390 5.00650 4.91420 + augment 216.14063 213.95418 214.02583 0.09615 -1.44196 -0.52026 + Kinetic 7199.07830 7170.17245 7173.97670 7.60931 -30.38558 -7.26044 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 287( 3) --------------------------------------- +--------------------------------------- Iteration 287( 4) --------------------------------------- +--------------------------------------- Iteration 287( 5) --------------------------------------- +--------------------------------------- Iteration 287( 6) --------------------------------------- +--------------------------------------- Iteration 287( 7) --------------------------------------- +--------------------------------------- Iteration 287( 8) --------------------------------------- +--------------------------------------- Iteration 287( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4823.09757 -4634.69849 -4878.70859 179.38102 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--------------------------------------- +--------------------------------------- Iteration 289( 8) --------------------------------------- +--------------------------------------- Iteration 289( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4796.71299 -4645.34736 -4913.50018 225.07096 226.64038 105.51187 + Hartree 3170.15536 3241.05658 2967.77564 159.30089 108.43027 29.91330 + E(xc) -1793.80269 -1794.79478 -1794.48677 -0.39648 0.18782 0.02810 + Local -4108.42649 -4318.40275 -3783.11912 -381.50822 -324.71440 -133.93091 + n-local -425.42743 -409.54090 -410.88331 6.55278 3.92127 5.08559 + augment 215.30171 213.63066 213.96679 -0.25423 -1.24264 -0.32350 + Kinetic 7189.20041 7167.42195 7174.66416 2.09439 -27.40890 -3.08397 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 291( 3) --------------------------------------- +--------------------------------------- Iteration 291( 4) --------------------------------------- +--------------------------------------- Iteration 291( 5) --------------------------------------- +--------------------------------------- Iteration 291( 6) --------------------------------------- +--------------------------------------- Iteration 291( 7) --------------------------------------- +--------------------------------------- Iteration 291( 8) --------------------------------------- +--------------------------------------- Iteration 291( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4757.82135 -4660.99396 -4946.15330 276.27453 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--------------------------------------- +--------------------------------------- Iteration 293( 8) --------------------------------------- +--------------------------------------- Iteration 293( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4724.07017 -4670.50886 -4970.45611 324.13595 233.58191 18.53427 + Hartree 3169.30635 3238.69599 2958.63716 221.08011 115.96649 -16.35981 + E(xc) -1794.35784 -1794.77241 -1794.47681 -0.31349 0.11910 0.02306 + Local -4170.56189 -4295.11353 -3723.08590 -538.06274 -339.23695 -3.44317 + n-local -417.43068 -411.91644 -414.97716 7.67138 4.50927 3.01644 + augment 214.55065 213.76313 214.33453 -0.58038 -1.19465 0.02088 + Kinetic 7183.10599 7170.38729 7180.54135 -3.01102 -25.22140 1.72471 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4715.91413 -4668.62436 -4976.51395 344.56960 233.49578 0.81751 + Hartree 3168.37244 3242.33920 2958.82003 233.63400 116.62055 -25.26749 + E(xc) -1794.67183 -1794.96051 -1794.69622 -0.26337 0.10393 0.03996 + Local -4176.18588 -4301.59977 -3718.19061 -570.46936 -339.86829 22.15677 + n-local -416.35040 -412.63813 -415.70883 7.36520 4.60890 2.35069 + augment 214.53740 213.85426 214.46663 -0.62725 -1.19836 0.09926 + Kinetic 7183.35249 7171.12621 7182.40598 -4.16032 -24.84687 2.81453 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.91289 6.26971 7.35583 10.04849 -11.08436 3.01122 + in kB 35.21469 11.08758 13.00832 17.77011 -19.60199 5.32516 + external pressure = 19.77 kB Pullay stress = 0.00 kB + direct lattice 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+--------------------------------------- Iteration 295( 3) --------------------------------------- +--------------------------------------- Iteration 295( 4) --------------------------------------- +--------------------------------------- Iteration 295( 5) --------------------------------------- +--------------------------------------- Iteration 295( 6) --------------------------------------- +--------------------------------------- Iteration 295( 7) --------------------------------------- +--------------------------------------- Iteration 295( 8) --------------------------------------- +--------------------------------------- Iteration 295( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4716.28594 -4660.65734 -4977.26829 362.35090 232.95833 -13.34342 + Hartree 3166.28364 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--------------------------------------- +--------------------------------------- Iteration 296( 6) --------------------------------------- +--------------------------------------- Iteration 296( 7) --------------------------------------- +--------------------------------------- Iteration 296( 8) --------------------------------------- +--------------------------------------- Iteration 296( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4726.26716 -4646.08994 -4972.32725 377.78263 232.77849 -23.35538 + Hartree 3162.75182 3255.30286 2964.70419 254.02830 117.62603 -35.46585 + E(xc) -1795.52267 -1795.67027 -1795.47966 -0.16084 0.07715 0.10941 + Local -4159.45030 -4337.74099 -3729.05614 -623.44755 -340.15121 54.19219 + n-local -415.51815 -412.43191 -415.35915 6.83529 5.08570 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--------------------------------------- +--------------------------------------- Iteration 297( 8) --------------------------------------- +--------------------------------------- Iteration 297( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4746.03480 -4625.66891 -4961.62119 391.31016 233.66132 -28.97086 + Hartree 3157.57612 3263.26173 2971.03862 262.40589 118.52352 -36.27618 + E(xc) -1796.02230 -1796.17096 -1796.00201 -0.12078 0.06358 0.16159 + Local -4135.55293 -4365.46987 -3745.94249 -645.19158 -341.73129 59.44625 + n-local -415.85137 -411.26744 -414.49534 6.68561 5.27696 -0.17156 + augment 214.85640 213.92889 214.68703 -0.72586 -1.26601 0.32157 + Kinetic 7190.54084 7173.29813 7189.10030 -7.10954 -24.60153 5.44994 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 299( 3) --------------------------------------- +--------------------------------------- Iteration 299( 4) --------------------------------------- +--------------------------------------- Iteration 299( 5) --------------------------------------- +--------------------------------------- Iteration 299( 6) --------------------------------------- +--------------------------------------- Iteration 299( 7) --------------------------------------- +--------------------------------------- Iteration 299( 8) --------------------------------------- +--------------------------------------- Iteration 299( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4811.68570 -4574.09397 -4925.07086 413.57414 240.51951 -27.72562 + Hartree 3141.99478 3277.11631 2989.94836 277.79306 122.04230 -30.65792 + E(xc) -1796.93995 -1797.21450 -1797.04199 -0.06566 0.03418 0.29075 + Local -4059.06454 -4427.71949 -3800.07861 -683.04675 -351.21695 50.63594 + n-local -418.17336 -407.35127 -412.11812 6.51975 5.82084 -1.80143 + augment 215.29405 213.71107 214.66089 -0.74965 -1.35788 0.39794 + Kinetic 7199.33683 7173.83656 7192.77008 -8.24004 -25.43390 5.67250 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.53491 15.05750 19.84256 5.78486 -9.59189 -3.18784 + in kB 48.69375 26.62823 35.09031 10.23015 -16.96265 -5.63749 + external pressure = 36.80 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -3.083048 -1.675298 -1.866732 + 4.46423 4.75924 3.08797 -0.058890 -0.925174 -1.110701 + 4.88185 8.48170 6.99729 -1.280792 -2.237845 1.202141 + -0.24405 1.68516 2.95035 -0.622515 -1.835531 -1.309051 + 2.65472 2.33566 9.75113 0.522381 -0.719841 1.068620 + -3.41059 7.92729 9.54793 -0.421007 -0.111909 3.015687 + 7.40110 0.17892 4.76027 0.449022 0.065239 1.431202 + 3.09663 3.99795 5.25726 0.344556 -1.594424 1.521818 + 1.15104 2.59015 7.05330 1.821201 -1.324409 1.258467 + -0.79024 8.10152 1.10974 0.693844 1.526332 0.434880 + 0.04095 6.70098 9.46249 1.110400 -0.289931 -1.022056 + 2.08740 4.89971 0.17443 -0.372765 -1.258720 1.069632 + 1.23128 6.56641 2.64260 1.867489 -0.467649 1.273661 + 2.27650 8.49213 8.83956 1.574219 -0.966460 0.431800 + 8.11067 1.30522 0.46819 0.267000 -0.088892 -1.158899 + -1.15854 4.60578 2.82006 -0.943290 2.395585 0.593785 + 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--------------------------------------- +--------------------------------------- Iteration 300( 6) --------------------------------------- +--------------------------------------- Iteration 300( 7) --------------------------------------- +--------------------------------------- Iteration 300( 8) --------------------------------------- +--------------------------------------- Iteration 300( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.19741 -4547.18591 -4901.39966 421.88974 246.61953 -21.40441 + Hartree 3131.66870 3281.54751 3001.32737 285.08740 124.59701 -25.46282 + E(xc) -1797.26331 -1797.63560 -1797.45232 -0.04491 0.01552 0.35441 + Local -4009.58071 -4456.92333 -3833.96238 -699.18724 -359.20750 38.61050 + n-local -420.01885 -405.08750 -410.82971 6.34991 6.16082 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--------------------------------------- +--------------------------------------- Iteration 301( 8) --------------------------------------- +--------------------------------------- Iteration 301( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.55296 -4521.92867 -4876.50681 427.59137 254.16655 -11.45979 + Hartree 3120.11728 3284.09550 3012.83165 291.58711 127.42133 -19.48275 + E(xc) -1797.46969 -1797.94431 -1797.75511 -0.02768 -0.00959 0.40398 + Local -3956.35470 -4482.51656 -3868.91554 -712.21143 -368.78489 22.71539 + n-local -422.15526 -402.97178 -409.75442 6.09985 6.59194 -2.78025 + augment 215.83455 213.40844 214.57386 -0.71643 -1.45726 0.33543 + Kinetic 7208.23613 7172.67672 7193.82005 -8.30276 -26.87995 3.69052 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 303( 3) --------------------------------------- +--------------------------------------- Iteration 303( 4) --------------------------------------- +--------------------------------------- Iteration 303( 5) --------------------------------------- +--------------------------------------- Iteration 303( 6) --------------------------------------- +--------------------------------------- Iteration 303( 7) --------------------------------------- +--------------------------------------- Iteration 303( 8) --------------------------------------- +--------------------------------------- Iteration 303( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.61748 -4482.75190 -4832.32710 427.96170 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305( 7) --------------------------------------- +--------------------------------------- Iteration 305( 8) --------------------------------------- +--------------------------------------- Iteration 305( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.81211 -4471.10029 -4808.79760 409.67138 279.75593 64.54998 + Hartree 3075.39035 3276.36377 3044.49454 291.25337 133.30468 11.48947 + E(xc) -1797.43320 -1798.05164 -1797.92852 -0.04795 -0.16995 0.36613 + Local -3787.41780 -4519.47426 -3963.20603 -698.00709 -397.37943 -78.29238 + n-local -428.63044 -399.34155 -407.07816 5.38307 9.59126 0.33053 + augment 216.48935 212.95996 214.29790 -0.50127 -1.64063 -0.21185 + Kinetic 7218.59075 7167.79083 7190.49386 -4.95747 -29.31362 -4.95449 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 307( 3) --------------------------------------- +--------------------------------------- Iteration 307( 4) --------------------------------------- +--------------------------------------- Iteration 307( 5) --------------------------------------- +--------------------------------------- Iteration 307( 6) --------------------------------------- +--------------------------------------- Iteration 307( 7) --------------------------------------- +--------------------------------------- Iteration 307( 8) --------------------------------------- +--------------------------------------- Iteration 307( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.08393 -4497.52703 -4810.38624 373.90802 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--------------------------------------- +--------------------------------------- Iteration 309( 8) --------------------------------------- +--------------------------------------- Iteration 309( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5006.12970 -4552.97877 -4828.17571 328.74674 260.21121 157.52229 + Hartree 3052.60956 3233.47349 3044.00623 240.02307 128.01387 51.27013 + E(xc) -1796.64209 -1796.50910 -1796.60127 -0.18015 -0.18045 0.20754 + Local -3788.21549 -4398.04601 -3945.06228 -568.48143 -375.59054 -204.36100 + n-local -422.22903 -405.70322 -410.48095 5.21317 9.20057 4.82939 + augment 216.06599 212.96673 214.36116 -0.18553 -1.55623 -0.74434 + Kinetic 7214.11614 7160.56781 7185.62765 0.95036 -27.41535 -12.05477 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 311( 3) --------------------------------------- +--------------------------------------- Iteration 311( 4) --------------------------------------- +--------------------------------------- Iteration 311( 5) --------------------------------------- +--------------------------------------- Iteration 311( 6) --------------------------------------- +--------------------------------------- Iteration 311( 7) --------------------------------------- +--------------------------------------- Iteration 311( 8) --------------------------------------- +--------------------------------------- Iteration 311( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.82033 -4611.30601 -4850.36413 286.77272 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0.192956 0.140363 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.15110656 eV + + energy without entropy= -554.15110656 energy(sigma->0) = -554.15110656 +--------------------------------------- Iteration 313( 1) --------------------------------------- +--------------------------------------- Iteration 313( 2) --------------------------------------- +--------------------------------------- Iteration 313( 3) --------------------------------------- +--------------------------------------- Iteration 313( 4) --------------------------------------- +--------------------------------------- Iteration 313( 5) --------------------------------------- +--------------------------------------- Iteration 313( 6) --------------------------------------- +--------------------------------------- Iteration 313( 7) --------------------------------------- +--------------------------------------- Iteration 313( 8) --------------------------------------- +--------------------------------------- Iteration 313( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.87235 -4650.13624 -4868.79134 259.13901 235.87465 188.24799 + Hartree 3050.87994 3191.07564 3030.11247 194.84655 131.11892 72.40692 + E(xc) -1795.62908 -1795.06149 -1795.30246 -0.27648 -0.07617 0.18212 + Local -3850.13122 -4262.34374 -3894.04855 -454.93478 -358.82574 -256.32076 + n-local -416.13539 -410.17465 -412.61995 4.65926 6.84477 5.74813 + augment 215.30134 212.80734 214.33132 0.06539 -1.24523 -0.87908 + Kinetic 7204.18188 7154.90733 7184.03193 6.15711 -22.50616 -13.36725 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 315( 3) --------------------------------------- +--------------------------------------- Iteration 315( 4) --------------------------------------- +--------------------------------------- Iteration 315( 5) --------------------------------------- +--------------------------------------- Iteration 315( 6) --------------------------------------- +--------------------------------------- Iteration 315( 7) --------------------------------------- +--------------------------------------- Iteration 315( 8) --------------------------------------- +--------------------------------------- Iteration 315( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.34625 -4662.60176 -4878.17541 250.79608 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0.110071 0.272953 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.23772553 eV + + energy without entropy= -554.23772553 energy(sigma->0) = -554.23772553 +--------------------------------------- Iteration 317( 1) --------------------------------------- +--------------------------------------- Iteration 317( 2) --------------------------------------- +--------------------------------------- Iteration 317( 3) --------------------------------------- +--------------------------------------- Iteration 317( 4) --------------------------------------- +--------------------------------------- Iteration 317( 5) --------------------------------------- +--------------------------------------- Iteration 317( 6) --------------------------------------- +--------------------------------------- Iteration 317( 7) --------------------------------------- +--------------------------------------- Iteration 317( 8) --------------------------------------- +--------------------------------------- Iteration 317( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.07560 -4655.25839 -4876.09227 260.66782 250.51702 142.20517 + Hartree 3041.43047 3172.29934 3032.79640 186.35415 148.69090 57.00038 + E(xc) -1794.76991 -1794.45703 -1794.61024 -0.39773 -0.02278 0.26402 + Local -3822.56109 -4236.11746 -3893.38696 -445.70066 -391.82994 -199.10062 + n-local -417.68353 -408.32738 -412.94026 6.06517 5.58545 3.69906 + augment 214.97212 212.43973 214.27049 0.05052 -1.08540 -0.73514 + Kinetic 7198.64760 7149.63548 7185.42168 7.21799 -20.13105 -11.32225 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.30641196 eV + + energy without entropy= -554.30641196 energy(sigma->0) = -554.30641196 +--------------------------------------- Iteration 318( 1) --------------------------------------- +--------------------------------------- Iteration 318( 2) --------------------------------------- +--------------------------------------- Iteration 318( 3) --------------------------------------- +--------------------------------------- Iteration 318( 4) --------------------------------------- +--------------------------------------- Iteration 318( 5) --------------------------------------- +--------------------------------------- Iteration 318( 6) --------------------------------------- +--------------------------------------- Iteration 318( 7) --------------------------------------- +--------------------------------------- Iteration 318( 8) --------------------------------------- +--------------------------------------- Iteration 318( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4967.22865 -4647.75018 -4870.85472 270.85048 262.72386 125.68917 + Hartree 3037.51632 3169.18679 3037.29961 187.73612 155.27407 47.12720 + E(xc) -1794.63678 -1794.44496 -1794.55194 -0.43782 -0.03357 0.26245 + Local -3804.42372 -4239.22015 -3903.72690 -456.02613 -409.97889 -173.28044 + n-local -419.10041 -407.37313 -412.94351 6.92629 6.00336 3.42460 + augment 215.01919 212.36300 214.28578 -0.00971 -1.11354 -0.69799 + Kinetic 7198.46864 7148.47002 7185.80634 6.61878 -20.42700 -10.71203 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.38741 -1.99581 12.08747 15.65801 -7.55170 -8.18706 + in kB 39.59071 -3.52947 21.37592 27.69019 -13.35470 -14.47829 + external pressure = 19.15 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--------------------------------------- +--------------------------------------- Iteration 319( 3) --------------------------------------- +--------------------------------------- Iteration 319( 4) --------------------------------------- +--------------------------------------- Iteration 319( 5) --------------------------------------- +--------------------------------------- Iteration 319( 6) --------------------------------------- +--------------------------------------- Iteration 319( 7) --------------------------------------- +--------------------------------------- Iteration 319( 8) --------------------------------------- +--------------------------------------- Iteration 319( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.32495 -4639.65188 -4863.09323 283.12205 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--------------------------------------- +--------------------------------------- Iteration 321( 8) --------------------------------------- +--------------------------------------- Iteration 321( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.80574 -4626.80115 -4840.66917 308.81675 314.28319 83.11177 + Hartree 3027.56874 3162.96258 3058.88030 197.99240 176.88860 10.82452 + E(xc) -1794.63616 -1794.78092 -1794.75285 -0.52184 -0.10445 0.17252 + Local -3754.75445 -4250.17598 -3955.49925 -500.97516 -479.91022 -93.84150 + n-local -422.76403 -404.34963 -412.29153 9.13118 8.11841 4.07262 + augment 215.39867 212.25262 214.38131 -0.19312 -1.34188 -0.62981 + Kinetic 7200.79278 7147.17112 7186.72805 4.21953 -23.26313 -9.23170 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 323( 3) --------------------------------------- +--------------------------------------- Iteration 323( 4) --------------------------------------- +--------------------------------------- Iteration 323( 5) --------------------------------------- +--------------------------------------- Iteration 323( 6) --------------------------------------- +--------------------------------------- Iteration 323( 7) --------------------------------------- +--------------------------------------- Iteration 323( 8) --------------------------------------- +--------------------------------------- Iteration 323( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.09181 -4624.05127 -4810.10227 327.83538 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--------------------------------------- +--------------------------------------- Iteration 325( 8) --------------------------------------- +--------------------------------------- Iteration 325( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.91380 -4630.84415 -4774.24962 334.17368 374.82711 47.62955 + Hartree 3020.89561 3170.30568 3098.22845 221.59026 196.42666 -35.32810 + E(xc) -1795.42051 -1795.50264 -1795.60387 -0.49915 -0.20362 -0.06247 + Local -3729.86665 -4253.98794 -4056.60004 -551.22460 -556.03000 -8.33838 + n-local -423.65692 -405.91506 -410.16206 8.86304 11.32297 6.89935 + augment 215.97903 212.62373 214.42353 -0.13408 -1.67911 -0.63644 + Kinetic 7207.19466 7151.16357 7186.23112 4.88002 -27.76356 -8.06605 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 327( 3) --------------------------------------- +--------------------------------------- Iteration 327( 4) --------------------------------------- +--------------------------------------- Iteration 327( 5) --------------------------------------- +--------------------------------------- Iteration 327( 6) --------------------------------------- +--------------------------------------- Iteration 327( 7) --------------------------------------- +--------------------------------------- Iteration 327( 8) --------------------------------------- +--------------------------------------- Iteration 327( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.46709 -4639.75042 -4740.32125 325.99223 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--------------------------------------- +--------------------------------------- Iteration 329( 8) --------------------------------------- +--------------------------------------- Iteration 329( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5042.63461 -4642.05913 -4715.99334 306.55483 362.48826 1.08381 + Hartree 3017.86138 3188.57616 3119.90709 244.23692 195.12556 -70.25886 + E(xc) -1795.89839 -1795.83344 -1796.17534 -0.36361 -0.06890 -0.15554 + Local -3718.01398 -4264.71945 -4130.10956 -554.79309 -545.45926 73.69125 + n-local -425.44668 -410.53617 -408.30896 4.94492 9.38916 7.24349 + augment 216.53099 213.31736 214.45223 0.33826 -1.62281 -0.58111 + Kinetic 7211.39330 7156.36217 7182.66338 12.06723 -28.88058 -6.88235 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 331( 3) --------------------------------------- +--------------------------------------- Iteration 331( 4) --------------------------------------- +--------------------------------------- Iteration 331( 5) --------------------------------------- +--------------------------------------- Iteration 331( 6) --------------------------------------- +--------------------------------------- Iteration 331( 7) --------------------------------------- +--------------------------------------- Iteration 331( 8) --------------------------------------- +--------------------------------------- Iteration 331( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.13019 -4634.68521 -4701.50044 284.26625 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--------------------------------------- +--------------------------------------- Iteration 333( 8) --------------------------------------- +--------------------------------------- Iteration 333( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.82407 -4621.99501 -4691.54314 267.82283 325.88545 -62.71941 + Hartree 3005.17955 3205.71765 3122.85656 252.16392 189.43616 -88.35654 + E(xc) -1795.98374 -1796.24512 -1796.52040 -0.20114 0.15472 -0.07978 + Local -3673.50155 -4302.97728 -4156.26295 -531.15147 -508.46684 150.81037 + n-local -428.08935 -409.07479 -406.29008 0.96379 5.63294 4.19803 + augment 216.66545 213.53153 214.30817 0.75360 -1.42699 -0.33096 + Kinetic 7212.15149 7161.11157 7181.19822 17.26008 -27.93798 -3.42915 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 335( 3) --------------------------------------- +--------------------------------------- Iteration 335( 4) --------------------------------------- +--------------------------------------- Iteration 335( 5) --------------------------------------- +--------------------------------------- Iteration 335( 6) --------------------------------------- +--------------------------------------- Iteration 335( 7) --------------------------------------- +--------------------------------------- Iteration 335( 8) --------------------------------------- +--------------------------------------- Iteration 335( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.72784 -4609.72171 -4681.44134 264.29053 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--------------------------------------- +--------------------------------------- Iteration 337( 8) --------------------------------------- +--------------------------------------- Iteration 337( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5101.85369 -4601.19505 -4672.05091 279.52970 350.90530 -104.86594 + Hartree 2977.05785 3220.62940 3142.99423 249.42221 192.98822 -96.74966 + E(xc) -1796.23426 -1796.81013 -1796.88794 -0.11726 0.14649 -0.01317 + Local -3615.82438 -4339.58122 -4198.31854 -537.84336 -534.82217 195.92841 + n-local -427.91988 -406.00309 -405.56762 0.93064 7.22574 1.64821 + augment 216.33293 213.48223 214.31856 0.52571 -1.59846 -0.05992 + Kinetic 7210.08251 7165.49724 7184.10649 12.09991 -29.65599 -0.30462 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 339( 3) --------------------------------------- +--------------------------------------- Iteration 339( 4) --------------------------------------- +--------------------------------------- Iteration 339( 5) --------------------------------------- +--------------------------------------- Iteration 339( 6) --------------------------------------- +--------------------------------------- Iteration 339( 7) --------------------------------------- +--------------------------------------- Iteration 339( 8) --------------------------------------- +--------------------------------------- Iteration 339( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.76807 -4598.68500 -4669.25294 315.53617 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341( 7) --------------------------------------- +--------------------------------------- Iteration 341( 8) --------------------------------------- +--------------------------------------- Iteration 341( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.53833 -4602.81278 -4675.32833 363.09927 402.95771 -91.87229 + Hartree 2963.96731 3222.65365 3166.77614 256.31473 186.58525 -103.08945 + E(xc) -1796.53430 -1797.05704 -1796.77752 -0.28210 -0.01121 -0.12769 + Local -3618.39171 -4340.38305 -4222.25776 -617.18569 -571.92018 191.54223 + n-local -423.91819 -404.95498 -410.23472 6.69184 11.76627 3.74754 + augment 215.95074 213.44185 214.59673 -0.25557 -2.02318 -0.14855 + Kinetic 7207.35507 7166.37415 7186.83534 1.05155 -34.34613 -1.40202 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 343( 3) --------------------------------------- +--------------------------------------- Iteration 343( 4) --------------------------------------- +--------------------------------------- Iteration 343( 5) --------------------------------------- +--------------------------------------- Iteration 343( 6) --------------------------------------- +--------------------------------------- Iteration 343( 7) --------------------------------------- +--------------------------------------- Iteration 343( 8) --------------------------------------- +--------------------------------------- Iteration 343( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5068.27400 -4613.84544 -4685.08809 402.56599 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+--------------------------------------- Iteration 344( 5) --------------------------------------- +--------------------------------------- Iteration 344( 6) --------------------------------------- +--------------------------------------- Iteration 344( 7) --------------------------------------- +--------------------------------------- Iteration 344( 8) --------------------------------------- +--------------------------------------- Iteration 344( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.17509 -4622.20813 -4687.80377 412.79050 416.17133 -69.04659 + Hartree 2964.19141 3203.93944 3174.32337 252.63572 174.27555 -97.29623 + E(xc) -1796.33470 -1796.78263 -1796.21930 -0.43259 -0.08469 -0.12415 + Local -3637.27394 -4301.58638 -4219.14042 -656.22137 -568.55217 165.27405 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--------------------------------------- +--------------------------------------- Iteration 345( 8) --------------------------------------- +--------------------------------------- Iteration 345( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.21200 -4632.43619 -4686.78664 414.38933 414.10223 -61.16865 + Hartree 2962.37899 3195.10741 3176.90491 246.41664 170.65061 -91.53888 + E(xc) -1796.10964 -1796.55038 -1795.92130 -0.44254 -0.09487 -0.09149 + Local -3635.31062 -4282.52930 -4222.93246 -650.79731 -562.36997 151.88151 + n-local -419.57428 -402.87706 -413.40460 11.99258 13.76404 4.34373 + augment 215.41482 213.03892 214.47050 -0.78816 -2.25499 -0.34286 + Kinetic 7203.05127 7162.79784 7186.27150 -5.18028 -36.93973 -5.30352 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 347( 3) --------------------------------------- +--------------------------------------- Iteration 347( 4) --------------------------------------- +--------------------------------------- Iteration 347( 5) --------------------------------------- +--------------------------------------- Iteration 347( 6) --------------------------------------- +--------------------------------------- Iteration 347( 7) --------------------------------------- +--------------------------------------- Iteration 347( 8) --------------------------------------- +--------------------------------------- Iteration 347( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.86660 -4656.04860 -4670.17434 391.35007 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--------------------------------------- +--------------------------------------- Iteration 349( 8) --------------------------------------- +--------------------------------------- Iteration 349( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.95465 -4677.01826 -4637.94986 346.64109 378.26956 -16.46344 + Hartree 2934.64582 3169.62932 3199.19007 200.74991 159.47212 -51.04279 + E(xc) -1794.60024 -1795.13144 -1794.46882 -0.26286 -0.08236 0.05231 + Local -3563.62724 -4214.71709 -4292.35978 -541.28922 -517.18919 67.21150 + n-local -421.38354 -403.55973 -412.25155 9.18044 12.56217 3.46644 + augment 214.98353 212.73359 213.84773 -0.62623 -2.14958 -0.51508 + Kinetic 7195.27648 7159.36682 7178.81433 -3.69814 -36.04231 -9.46406 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 351( 3) --------------------------------------- +--------------------------------------- Iteration 351( 4) --------------------------------------- +--------------------------------------- Iteration 351( 5) --------------------------------------- +--------------------------------------- Iteration 351( 6) --------------------------------------- +--------------------------------------- Iteration 351( 7) --------------------------------------- +--------------------------------------- Iteration 351( 8) --------------------------------------- +--------------------------------------- Iteration 351( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5134.43945 -4689.48741 -4604.29067 305.87512 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353( 7) --------------------------------------- +--------------------------------------- Iteration 353( 8) --------------------------------------- +--------------------------------------- Iteration 353( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.92766 -4695.29712 -4583.45401 289.74683 321.27672 47.17768 + Hartree 2911.16411 3177.48761 3224.96032 175.17080 147.85241 -11.49006 + E(xc) -1793.86764 -1794.49278 -1793.96994 -0.11483 0.01353 0.10069 + Local -3507.10126 -4207.24138 -4371.48023 -463.45313 -452.89364 -33.46932 + n-local -423.61905 -405.32208 -409.31192 6.01040 9.41466 4.66607 + augment 214.73261 212.84644 213.48874 -0.33390 -1.95200 -0.82481 + Kinetic 7189.25116 7162.20113 7174.95302 -0.24689 -34.41555 -14.45939 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.92236020 eV + + energy without entropy= -554.92236020 energy(sigma->0) = -554.92236020 +--------------------------------------- Iteration 354( 1) --------------------------------------- +--------------------------------------- Iteration 354( 2) --------------------------------------- +--------------------------------------- Iteration 354( 3) --------------------------------------- +--------------------------------------- Iteration 354( 4) --------------------------------------- +--------------------------------------- Iteration 354( 5) --------------------------------------- +--------------------------------------- Iteration 354( 6) --------------------------------------- +--------------------------------------- Iteration 354( 7) --------------------------------------- +--------------------------------------- Iteration 354( 8) --------------------------------------- +--------------------------------------- Iteration 354( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5129.42153 -4697.66170 -4580.05981 293.43898 309.63198 61.47455 + Hartree 2913.62943 3182.80071 3227.40914 179.71296 144.69929 -7.25625 + E(xc) -1793.98273 -1794.57515 -1794.09684 -0.11323 0.03933 0.08182 + Local -3517.96168 -4211.01633 -4377.50126 -472.05021 -438.76834 -50.75466 + n-local -423.15213 -406.03967 -408.77591 5.99361 8.81390 5.48859 + augment 214.69692 212.96998 213.51613 -0.30414 -1.91831 -0.91552 + Kinetic 7188.51926 7163.91084 7175.48380 0.31532 -34.25763 -15.64668 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.10035 7.16150 12.74806 6.99328 -11.75977 -7.52814 + in kB 16.09339 12.66467 22.54414 12.36717 -20.79641 -13.31304 + external pressure = 17.10 kB 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2) --------------------------------------- +--------------------------------------- Iteration 355( 3) --------------------------------------- +--------------------------------------- Iteration 355( 4) --------------------------------------- +--------------------------------------- Iteration 355( 5) --------------------------------------- +--------------------------------------- Iteration 355( 6) --------------------------------------- +--------------------------------------- Iteration 355( 7) --------------------------------------- +--------------------------------------- Iteration 355( 8) --------------------------------------- +--------------------------------------- Iteration 355( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.22902 -4700.18426 -4581.20128 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357( 7) --------------------------------------- +--------------------------------------- Iteration 357( 8) --------------------------------------- +--------------------------------------- Iteration 357( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.03493 -4703.29680 -4592.82661 343.99324 293.99442 83.85812 + Hartree 2939.00759 3205.43498 3227.27122 219.85509 138.51595 -12.64510 + E(xc) -1794.82018 -1795.10562 -1794.79035 -0.12723 0.09050 -0.01487 + Local -3606.99118 -4231.20346 -4365.99712 -562.79635 -416.82109 -63.82211 + n-local -420.16341 -410.33529 -409.99739 6.69693 7.89445 8.02404 + augment 214.70961 213.62335 213.92144 -0.32773 -1.90789 -1.11336 + Kinetic 7187.51336 7169.58827 7179.25906 0.81828 -34.96823 -17.73185 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 359( 3) --------------------------------------- +--------------------------------------- Iteration 359( 4) --------------------------------------- +--------------------------------------- Iteration 359( 5) --------------------------------------- +--------------------------------------- Iteration 359( 6) --------------------------------------- +--------------------------------------- Iteration 359( 7) --------------------------------------- +--------------------------------------- Iteration 359( 8) --------------------------------------- +--------------------------------------- Iteration 359( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.76023 -4695.58043 -4607.60653 397.37719 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--------------------------------------- +--------------------------------------- Iteration 361( 8) --------------------------------------- +--------------------------------------- Iteration 361( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4967.65500 -4669.26479 -4614.37850 455.17242 334.27411 42.84914 + Hartree 2976.94977 3255.70543 3240.67244 300.47187 159.43242 -48.12226 + E(xc) -1796.61144 -1796.46457 -1796.22841 -0.07335 0.18253 -0.03330 + Local -3733.37536 -4316.83418 -4360.90142 -753.81290 -475.84048 12.89069 + n-local -415.29593 -414.37376 -413.97013 7.55617 7.78154 7.79602 + augment 215.11644 214.55629 214.85237 -0.50342 -2.04768 -0.99887 + Kinetic 7191.21623 7177.42790 7186.89655 -1.51353 -38.26233 -15.51716 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 363( 3) --------------------------------------- +--------------------------------------- Iteration 363( 4) --------------------------------------- +--------------------------------------- Iteration 363( 5) --------------------------------------- +--------------------------------------- Iteration 363( 6) --------------------------------------- +--------------------------------------- Iteration 363( 7) --------------------------------------- +--------------------------------------- Iteration 363( 8) --------------------------------------- +--------------------------------------- Iteration 363( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.37877 -4624.83397 -4606.22147 509.05851 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--------------------------------------- +--------------------------------------- Iteration 365( 8) --------------------------------------- +--------------------------------------- Iteration 365( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.33326 -4571.87809 -4583.32129 549.78774 424.62765 -42.09177 + Hartree 2973.09241 3311.57720 3267.74540 348.54799 211.65853 -80.50647 + E(xc) -1797.63236 -1797.79930 -1797.52293 -0.11376 0.22071 0.09097 + Local -3691.74386 -4465.41017 -4417.24938 -892.28509 -616.24056 124.59236 + n-local -420.11029 -412.24241 -414.06412 9.96119 9.26650 3.70323 + augment 216.07184 214.96542 215.28081 -0.79110 -2.25152 -0.57935 + Kinetic 7200.20676 7182.45276 7188.79062 -5.60907 -40.76173 -10.01331 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 367( 3) --------------------------------------- +--------------------------------------- Iteration 367( 4) --------------------------------------- +--------------------------------------- Iteration 367( 5) --------------------------------------- +--------------------------------------- Iteration 367( 6) --------------------------------------- +--------------------------------------- Iteration 367( 7) --------------------------------------- +--------------------------------------- Iteration 367( 8) --------------------------------------- +--------------------------------------- Iteration 367( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5076.71020 -4525.73973 -4555.64107 569.25773 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--------------------------------------- +--------------------------------------- Iteration 369( 8) --------------------------------------- +--------------------------------------- Iteration 369( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.31980 -4499.86238 -4540.76639 563.99960 461.05332 -89.05934 + Hartree 2946.76758 3342.70428 3250.38148 345.37123 235.69453 -94.33991 + E(xc) -1796.64474 -1797.57432 -1797.51191 -0.09243 0.22449 0.08041 + Local -3550.65680 -4566.17454 -4432.65096 -901.53758 -677.22434 181.65156 + n-local -432.04357 -409.05703 -406.51286 10.79721 9.85316 1.94509 + augment 216.76398 214.82007 214.57219 -0.92897 -2.22094 -0.29873 + Kinetic 7204.51900 7181.66791 7180.03457 -8.79302 -39.65448 -5.63714 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 371( 3) --------------------------------------- +--------------------------------------- Iteration 371( 4) --------------------------------------- +--------------------------------------- Iteration 371( 5) --------------------------------------- +--------------------------------------- Iteration 371( 6) --------------------------------------- +--------------------------------------- Iteration 371( 7) --------------------------------------- +--------------------------------------- Iteration 371( 8) --------------------------------------- +--------------------------------------- Iteration 371( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5161.52333 -4498.17308 -4555.67675 537.44389 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--------------------------------------- +--------------------------------------- Iteration 373( 8) --------------------------------------- +--------------------------------------- Iteration 373( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.46052 -4513.35029 -4605.08965 499.35357 419.83041 -102.33481 + Hartree 2948.55143 3330.54149 3182.94363 304.21071 217.14695 -106.43634 + E(xc) -1794.91867 -1795.93541 -1795.99791 0.05749 0.28669 -0.01763 + Local -3545.61422 -4543.09908 -4298.67858 -797.90633 -620.87976 207.00146 + n-local -433.40919 -409.22019 -404.13025 8.88410 7.86821 3.13346 + augment 216.23637 214.34422 213.81987 -0.96141 -1.95691 -0.24948 + Kinetic 7197.58545 7175.75860 7171.39615 -11.20491 -36.57811 -3.17207 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 375( 3) --------------------------------------- +--------------------------------------- Iteration 375( 4) --------------------------------------- +--------------------------------------- Iteration 375( 5) --------------------------------------- +--------------------------------------- Iteration 375( 6) --------------------------------------- +--------------------------------------- Iteration 375( 7) --------------------------------------- +--------------------------------------- Iteration 375( 8) --------------------------------------- +--------------------------------------- Iteration 375( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.26572 -4535.41412 -4676.78767 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--------------------------------------- +--------------------------------------- Iteration 376( 5) --------------------------------------- +--------------------------------------- Iteration 376( 6) --------------------------------------- +--------------------------------------- Iteration 376( 7) --------------------------------------- +--------------------------------------- Iteration 376( 8) --------------------------------------- +--------------------------------------- Iteration 376( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.99386 -4547.52145 -4714.22941 442.95857 388.16132 -104.92039 + Hartree 2967.10751 3301.10271 3140.05288 257.34004 202.04195 -105.81390 + E(xc) -1794.00175 -1794.72895 -1794.55042 0.09870 0.32436 0.00725 + Local -3640.87107 -4479.66577 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377( 6) --------------------------------------- +--------------------------------------- Iteration 377( 7) --------------------------------------- +--------------------------------------- Iteration 377( 8) --------------------------------------- +--------------------------------------- Iteration 377( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.48652 -4560.33517 -4748.82499 427.23722 384.17224 -102.44075 + Hartree 2973.53908 3290.25559 3132.43370 240.27064 200.09620 -101.83751 + E(xc) -1793.79607 -1794.39352 -1794.11859 0.09354 0.33093 0.03364 + Local -3678.08765 -4455.92960 -4114.98930 -659.58010 -570.64446 201.43182 + n-local -423.28350 -408.22259 -411.32636 8.85510 6.39797 2.46156 + augment 214.84981 213.59512 213.55244 -1.21067 -1.84181 -0.17844 + Kinetic 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Iteration 379( 1) --------------------------------------- +--------------------------------------- Iteration 379( 2) --------------------------------------- +--------------------------------------- Iteration 379( 3) --------------------------------------- +--------------------------------------- Iteration 379( 4) --------------------------------------- +--------------------------------------- Iteration 379( 5) --------------------------------------- +--------------------------------------- Iteration 379( 6) --------------------------------------- +--------------------------------------- Iteration 379( 7) --------------------------------------- +--------------------------------------- Iteration 379( 8) --------------------------------------- +--------------------------------------- Iteration 379( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 380( 3) --------------------------------------- +--------------------------------------- Iteration 380( 4) --------------------------------------- +--------------------------------------- Iteration 380( 5) --------------------------------------- +--------------------------------------- Iteration 380( 6) --------------------------------------- +--------------------------------------- Iteration 380( 7) --------------------------------------- +--------------------------------------- Iteration 380( 8) --------------------------------------- +--------------------------------------- Iteration 380( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.51621 -4601.72373 -4809.71274 392.30210 397.45781 -79.82814 + Hartree 2987.20758 3261.10071 3131.16325 190.33356 203.68145 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--------------------------------------- +--------------------------------------- Iteration 381( 6) --------------------------------------- +--------------------------------------- Iteration 381( 7) --------------------------------------- +--------------------------------------- Iteration 381( 8) --------------------------------------- +--------------------------------------- Iteration 381( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.30436 -4615.37413 -4810.33724 384.57218 407.82206 -67.67558 + Hartree 2989.66988 3253.18687 3135.55372 175.74452 206.63422 -73.26567 + E(xc) -1793.65615 -1793.75514 -1793.30800 -0.00126 0.27328 0.12863 + Local -3781.17378 -4365.29770 -4064.40102 -545.33388 -599.11965 138.14839 + n-local -414.34865 -408.99854 -416.53631 11.03054 7.93458 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--------------------------------------- +--------------------------------------- Iteration 382( 8) --------------------------------------- +--------------------------------------- Iteration 382( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.82725 -4628.10456 -4800.51194 378.49638 418.76262 -54.13259 + Hartree 2991.45124 3246.27808 3140.55968 163.02951 209.53134 -65.75168 + E(xc) -1793.75519 -1793.81097 -1793.38835 -0.03427 0.23416 0.14076 + Local -3786.36357 -4346.31030 -4078.82501 -524.79697 -611.99023 117.75790 + n-local -414.03798 -409.21536 -416.22654 11.72303 8.77034 1.47563 + augment 214.02561 213.21105 213.53217 -1.72767 -2.00201 -0.19935 + Kinetic 7182.13301 7167.25791 7172.32433 -25.21656 -35.87940 -3.67853 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 384( 3) --------------------------------------- +--------------------------------------- Iteration 384( 4) --------------------------------------- +--------------------------------------- Iteration 384( 5) --------------------------------------- +--------------------------------------- Iteration 384( 6) --------------------------------------- +--------------------------------------- Iteration 384( 7) --------------------------------------- +--------------------------------------- Iteration 384( 8) --------------------------------------- +--------------------------------------- Iteration 384( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.53881 -4648.50976 -4753.69033 370.35930 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--------------------------------------- +--------------------------------------- Iteration 386( 8) --------------------------------------- +--------------------------------------- Iteration 386( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.88728 -4659.58540 -4685.67774 364.56322 430.42053 -1.44553 + Hartree 3000.61465 3230.88294 3152.63105 136.21266 210.43327 -49.37005 + E(xc) -1794.40899 -1794.72633 -1794.62037 -0.10849 0.06858 0.14971 + Local -3736.23204 -4301.49480 -4194.03385 -480.67874 -622.73354 52.57200 + n-local -421.65429 -409.43100 -407.87698 13.39807 11.13578 2.68003 + augment 215.02920 213.47574 213.20442 -1.91190 -1.98542 -0.41849 + Kinetic 7194.68271 7170.43891 7168.24654 -27.95894 -33.88322 -8.83492 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 388( 3) --------------------------------------- +--------------------------------------- Iteration 388( 4) --------------------------------------- +--------------------------------------- Iteration 388( 5) --------------------------------------- +--------------------------------------- Iteration 388( 6) --------------------------------------- +--------------------------------------- Iteration 388( 7) --------------------------------------- +--------------------------------------- Iteration 388( 8) --------------------------------------- +--------------------------------------- Iteration 388( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.89602 -4660.36434 -4620.73111 355.54524 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--------------------------------------- +--------------------------------------- Iteration 390( 8) --------------------------------------- +--------------------------------------- Iteration 390( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.36012 -4653.44236 -4580.83725 335.66759 370.08909 32.44754 + Hartree 3015.66941 3235.22956 3151.31266 130.31511 199.54793 -45.02722 + E(xc) -1795.44467 -1795.98137 -1796.23318 -0.03520 0.07355 0.10387 + Local -3680.63675 -4311.98499 -4284.58954 -449.33771 -557.93235 16.29626 + n-local -429.44943 -409.50840 -399.05789 11.49294 8.13091 4.59743 + augment 216.24299 213.74800 212.88874 -1.55314 -1.49944 -0.59912 + Kinetic 7211.59519 7173.40317 7165.73867 -22.69117 -25.65070 -11.84999 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 392( 3) --------------------------------------- +--------------------------------------- Iteration 392( 4) --------------------------------------- +--------------------------------------- Iteration 392( 5) --------------------------------------- +--------------------------------------- Iteration 392( 6) --------------------------------------- +--------------------------------------- Iteration 392( 7) --------------------------------------- +--------------------------------------- Iteration 392( 8) --------------------------------------- +--------------------------------------- Iteration 392( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.54309 -4642.88525 -4576.73680 297.75395 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--------------------------------------- +--------------------------------------- Iteration 394( 8) --------------------------------------- +--------------------------------------- Iteration 394( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.63441 -4630.56494 -4608.20913 242.59788 326.50830 59.79636 + Hartree 3023.67438 3237.86210 3155.44199 102.01191 199.39862 -21.55971 + E(xc) -1796.17824 -1796.38248 -1796.58829 0.16790 0.07277 0.05020 + Local -3709.60269 -4334.15874 -4264.46664 -336.24730 -520.62768 -36.08787 + n-local -426.06390 -409.37369 -402.73178 5.94708 5.87787 6.02473 + augment 216.35041 213.51122 213.38600 -0.86998 -1.02584 -0.71417 + Kinetic 7216.18935 7169.58690 7172.84306 -13.45351 -18.12726 -11.34360 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 396( 3) --------------------------------------- +--------------------------------------- Iteration 396( 4) --------------------------------------- +--------------------------------------- Iteration 396( 5) --------------------------------------- +--------------------------------------- Iteration 396( 6) --------------------------------------- +--------------------------------------- Iteration 396( 7) --------------------------------------- +--------------------------------------- Iteration 396( 8) --------------------------------------- +--------------------------------------- Iteration 396( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.81772 -4613.61671 -4668.83974 184.95066 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0.186274 0.292113 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -552.52293334 eV + + energy without entropy= -552.52293334 energy(sigma->0) = -552.52293334 +--------------------------------------- Iteration 398( 1) --------------------------------------- +--------------------------------------- Iteration 398( 2) --------------------------------------- +--------------------------------------- Iteration 398( 3) --------------------------------------- +--------------------------------------- Iteration 398( 4) --------------------------------------- +--------------------------------------- Iteration 398( 5) --------------------------------------- +--------------------------------------- Iteration 398( 6) --------------------------------------- +--------------------------------------- Iteration 398( 7) --------------------------------------- +--------------------------------------- Iteration 398( 8) --------------------------------------- +--------------------------------------- Iteration 398( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.25327 -4590.88816 -4744.45029 148.02509 335.45977 78.07617 + Hartree 3044.91623 3243.35963 3130.73995 76.13591 196.62308 -2.67776 + E(xc) -1796.79125 -1796.58538 -1796.50048 0.30879 0.01749 0.08110 + Local -3820.22434 -4374.71874 -4116.34530 -223.92766 -524.91665 -74.22940 + n-local -416.84503 -406.48261 -410.74240 0.54551 6.95060 6.16990 + augment 215.63491 212.96261 214.13519 -0.29312 -1.11930 -0.85109 + Kinetic 7212.57787 7164.34194 7185.42148 -6.66668 -19.12161 -13.81986 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 400( 3) --------------------------------------- +--------------------------------------- Iteration 400( 4) --------------------------------------- +--------------------------------------- Iteration 400( 5) --------------------------------------- +--------------------------------------- Iteration 400( 6) --------------------------------------- +--------------------------------------- Iteration 400( 7) --------------------------------------- +--------------------------------------- Iteration 400( 8) --------------------------------------- +--------------------------------------- Iteration 400( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.05239 -4568.16079 -4810.25267 145.17875 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+--------------------------------------- Iteration 401( 5) --------------------------------------- +--------------------------------------- Iteration 401( 6) --------------------------------------- +--------------------------------------- Iteration 401( 7) --------------------------------------- +--------------------------------------- Iteration 401( 8) --------------------------------------- +--------------------------------------- Iteration 401( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.49198 -4559.96187 -4830.83272 155.04164 356.35292 87.11894 + Hartree 3064.06126 3250.08158 3084.32041 83.28248 187.68376 -10.89841 + E(xc) -1796.49583 -1796.45313 -1796.24655 0.16920 -0.02230 0.11003 + Local -3870.06635 -4409.90023 -3987.73543 -237.85655 -531.86763 -71.83232 + 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--------------------------------------- +--------------------------------------- Iteration 402( 8) --------------------------------------- +--------------------------------------- Iteration 402( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.43950 -4555.45740 -4840.21153 169.77346 362.18362 88.81063 + Hartree 3066.83307 3250.26761 3071.58887 87.93391 184.51583 -17.62317 + E(xc) -1796.27967 -1796.37867 -1796.19063 0.09385 -0.03774 0.11688 + Local -3867.86580 -4414.30325 -3965.04027 -255.95602 -532.91433 -65.29374 + n-local -419.47797 -404.12740 -412.88233 3.09048 9.68894 7.34161 + augment 215.60550 212.91470 214.49773 -0.38892 -1.59346 -1.19748 + Kinetic 7206.67367 7162.04292 7187.56558 -6.28594 -26.02809 -20.70091 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 404( 3) --------------------------------------- +--------------------------------------- Iteration 404( 4) --------------------------------------- +--------------------------------------- Iteration 404( 5) --------------------------------------- +--------------------------------------- Iteration 404( 6) --------------------------------------- +--------------------------------------- Iteration 404( 7) --------------------------------------- +--------------------------------------- Iteration 404( 8) --------------------------------------- +--------------------------------------- Iteration 404( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.72123 -4561.28341 -4825.87149 203.94819 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--------------------------------------- +--------------------------------------- Iteration 406( 8) --------------------------------------- +--------------------------------------- Iteration 406( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.06677 -4588.98951 -4780.73288 231.57121 353.71120 97.83041 + Hartree 3037.01161 3235.17941 3070.36746 94.66637 172.35781 -41.02643 + E(xc) -1795.35071 -1795.85026 -1796.00492 -0.17815 0.00764 0.10587 + Local -3765.66203 -4369.12582 -4016.41041 -317.17654 -511.14611 -46.12074 + n-local -426.06390 -406.29851 -407.10506 8.78091 9.81251 9.20638 + augment 215.58269 213.38960 214.14874 -0.86356 -1.81735 -1.45813 + Kinetic 7198.79275 7167.94217 7181.73289 -10.47292 -29.94074 -25.23422 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 408( 3) --------------------------------------- +--------------------------------------- Iteration 408( 4) --------------------------------------- +--------------------------------------- Iteration 408( 5) --------------------------------------- +--------------------------------------- Iteration 408( 6) --------------------------------------- +--------------------------------------- Iteration 408( 7) --------------------------------------- +--------------------------------------- Iteration 408( 8) --------------------------------------- +--------------------------------------- Iteration 408( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.55864 -4630.18395 -4731.03443 244.45778 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--------------------------------------- +--------------------------------------- Iteration 410( 8) --------------------------------------- +--------------------------------------- Iteration 410( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5067.70342 -4668.96241 -4699.55142 241.77091 301.79086 124.37356 + Hartree 2962.31040 3211.88681 3116.58631 79.94082 148.72510 -22.72606 + E(xc) -1794.59029 -1794.78256 -1795.26849 -0.30345 0.07092 0.06905 + Local -3628.05257 -4273.75549 -4140.66310 -308.99377 -439.15020 -91.35480 + n-local -424.31538 -412.83105 -405.16786 11.70448 8.29962 9.57449 + augment 215.06574 214.05488 213.90537 -1.18371 -1.74067 -1.32863 + Kinetic 7187.35977 7174.24608 7175.15889 -13.68298 -29.45716 -22.98457 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -553.97423834 eV + + energy without entropy= -553.97423834 energy(sigma->0) = -553.97423834 +--------------------------------------- Iteration 411( 1) --------------------------------------- +--------------------------------------- Iteration 411( 2) --------------------------------------- +--------------------------------------- Iteration 411( 3) --------------------------------------- +--------------------------------------- Iteration 411( 4) --------------------------------------- +--------------------------------------- Iteration 411( 5) --------------------------------------- +--------------------------------------- Iteration 411( 6) --------------------------------------- +--------------------------------------- Iteration 411( 7) --------------------------------------- +--------------------------------------- Iteration 411( 8) --------------------------------------- +--------------------------------------- Iteration 411( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.40270 -4682.99945 -4693.71468 235.05858 287.82366 130.24843 + Hartree 2945.92968 3208.69646 3124.44091 75.58133 140.21662 -13.10774 + E(xc) -1794.45348 -1794.52951 -1795.02608 -0.31814 0.05600 0.07394 + Local -3605.24472 -4257.80365 -4154.72847 -298.08689 -417.11161 -107.72147 + n-local -422.84949 -414.06292 -405.90577 11.89865 8.37938 9.21292 + augment 214.94701 214.17798 213.91875 -1.20442 -1.72462 -1.25596 + Kinetic 7184.80667 7174.88109 7174.03354 -13.73459 -29.26636 -21.83875 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 7.50579 5.13281 19.79101 9.19451 -11.62692 -4.38864 + in kB 13.27352 9.07705 34.99915 16.25990 -20.56147 -7.76103 + external pressure = 19.12 kB 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--------------------------------------- +--------------------------------------- Iteration 412( 3) --------------------------------------- +--------------------------------------- Iteration 412( 4) --------------------------------------- +--------------------------------------- Iteration 412( 5) --------------------------------------- +--------------------------------------- Iteration 412( 6) --------------------------------------- +--------------------------------------- Iteration 412( 7) --------------------------------------- +--------------------------------------- Iteration 412( 8) --------------------------------------- +--------------------------------------- Iteration 412( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.11492 -4692.11256 -4694.10749 225.10420 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+--------------------------------------- Iteration 413( 5) --------------------------------------- +--------------------------------------- Iteration 413( 6) --------------------------------------- +--------------------------------------- Iteration 413( 7) --------------------------------------- +--------------------------------------- Iteration 413( 8) --------------------------------------- +--------------------------------------- Iteration 413( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.12194 -4695.99264 -4699.43374 212.08022 260.71364 134.97143 + Hartree 2921.53571 3208.12039 3130.63134 67.59415 121.95931 5.90550 + E(xc) -1794.31391 -1794.16355 -1794.61630 -0.32887 0.02244 0.13245 + Local -3576.20736 -4245.57455 -4156.74261 -268.62929 -372.21880 -134.04071 + 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414( 7) --------------------------------------- +--------------------------------------- Iteration 414( 8) --------------------------------------- +--------------------------------------- Iteration 414( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.96487 -4694.45609 -4708.24383 196.49818 247.60062 133.40989 + Hartree 2913.12037 3210.88842 3129.55332 63.92973 112.89320 13.67636 + E(xc) -1794.30488 -1794.05427 -1794.46999 -0.32174 0.01682 0.18202 + Local -3566.84702 -4250.06229 -4147.79055 -250.66299 -350.22287 -141.74761 + n-local -418.73272 -416.09030 -409.30992 11.08295 8.07818 6.56977 + augment 214.66243 214.33787 214.07423 -1.08382 -1.67447 -1.01887 + Kinetic 7179.89317 7174.92791 7172.97135 -11.67703 -29.26288 -18.91954 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 416( 3) --------------------------------------- +--------------------------------------- Iteration 416( 4) --------------------------------------- +--------------------------------------- Iteration 416( 5) --------------------------------------- +--------------------------------------- Iteration 416( 6) --------------------------------------- +--------------------------------------- Iteration 416( 7) --------------------------------------- +--------------------------------------- Iteration 416( 8) --------------------------------------- +--------------------------------------- Iteration 416( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.70806 -4674.19039 -4730.52479 160.78169 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418( 7) --------------------------------------- +--------------------------------------- Iteration 418( 8) --------------------------------------- +--------------------------------------- Iteration 418( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.64481 -4629.53952 -4753.04864 125.47152 213.43087 117.32613 + Hartree 2891.37553 3241.97855 3113.88155 47.29799 84.39784 29.88058 + E(xc) -1794.47578 -1794.12766 -1794.37607 -0.27699 0.04098 0.39690 + Local -3518.58953 -4343.45443 -4090.53801 -168.78827 -286.56781 -146.42674 + n-local -417.59642 -414.87584 -413.24738 7.90925 7.71582 2.49142 + augment 214.60537 214.25591 214.45244 -0.64558 -1.77851 -0.78894 + Kinetic 7179.16742 7172.68043 7176.11535 -5.52508 -32.13592 -17.20014 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 420( 3) --------------------------------------- +--------------------------------------- Iteration 420( 4) --------------------------------------- +--------------------------------------- Iteration 420( 5) --------------------------------------- +--------------------------------------- Iteration 420( 6) --------------------------------------- +--------------------------------------- Iteration 420( 7) --------------------------------------- +--------------------------------------- Iteration 420( 8) --------------------------------------- +--------------------------------------- Iteration 420( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5128.00888 -4564.79836 -4774.11447 95.70546 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--------------------------------------- +--------------------------------------- Iteration 422( 8) --------------------------------------- +--------------------------------------- Iteration 422( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5150.06472 -4498.88011 -4788.00842 73.89318 253.34069 129.31315 + Hartree 2886.31387 3284.20320 3118.00312 29.09810 87.44395 42.31604 + E(xc) -1795.19091 -1795.29404 -1795.09465 -0.25535 -0.00768 0.51993 + Local -3466.83281 -4506.40624 -4065.20784 -102.95593 -323.55050 -171.24258 + n-local -422.11448 -407.52016 -416.87319 5.27272 10.36207 1.09747 + augment 215.27136 214.06116 215.01564 -0.16992 -2.27214 -0.73631 + Kinetic 7186.47656 7170.50969 7182.08496 1.34874 -39.59813 -18.06547 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 424( 3) --------------------------------------- +--------------------------------------- Iteration 424( 4) --------------------------------------- +--------------------------------------- Iteration 424( 5) --------------------------------------- +--------------------------------------- Iteration 424( 6) --------------------------------------- +--------------------------------------- Iteration 424( 7) --------------------------------------- +--------------------------------------- Iteration 424( 8) --------------------------------------- +--------------------------------------- Iteration 424( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5155.14346 -4461.03553 -4780.93249 65.25373 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426( 7) --------------------------------------- +--------------------------------------- Iteration 426( 8) --------------------------------------- +--------------------------------------- Iteration 426( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.12739 -4470.12615 -4742.31490 76.35881 336.53527 202.20250 + Hartree 2910.83660 3287.84612 3166.33020 35.03473 107.73231 77.66404 + E(xc) -1796.39152 -1796.69036 -1796.35983 -0.19776 -0.22511 0.49065 + Local -3501.10497 -4533.67319 -4161.53097 -113.54699 -419.00181 -275.21411 + n-local -424.58337 -405.10136 -416.61512 3.65989 16.33092 3.35697 + augment 216.12414 214.25905 215.36065 0.09007 -2.84011 -1.00405 + Kinetic 7197.72703 7171.91398 7186.03145 5.26318 -45.95666 -22.60443 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 428( 3) --------------------------------------- +--------------------------------------- Iteration 428( 4) --------------------------------------- +--------------------------------------- Iteration 428( 5) --------------------------------------- +--------------------------------------- Iteration 428( 6) --------------------------------------- +--------------------------------------- Iteration 428( 7) --------------------------------------- +--------------------------------------- Iteration 428( 8) --------------------------------------- +--------------------------------------- Iteration 428( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.27365 -4521.57952 -4678.53753 105.51853 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--------------------------------------- +--------------------------------------- Iteration 430( 8) --------------------------------------- +--------------------------------------- Iteration 430( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5090.07244 -4598.20519 -4610.73992 138.79002 325.55100 310.25102 + Hartree 2958.92025 3256.15508 3205.42357 66.14509 104.35067 118.76901 + E(xc) -1797.17974 -1797.33105 -1797.53341 -0.32081 -0.20625 0.32296 + Local -3604.67285 -4382.42579 -4321.84322 -204.71217 -406.73934 -416.56599 + n-local -425.64671 -412.09745 -408.58834 6.39499 15.62113 8.69197 + augment 216.63167 214.99685 214.98405 -0.01048 -2.64841 -1.55088 + Kinetic 7204.68988 7179.06580 7182.64518 5.64853 -43.42832 -29.84850 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 432( 3) --------------------------------------- +--------------------------------------- Iteration 432( 4) --------------------------------------- +--------------------------------------- Iteration 432( 5) --------------------------------------- +--------------------------------------- Iteration 432( 6) --------------------------------------- +--------------------------------------- Iteration 432( 7) --------------------------------------- +--------------------------------------- Iteration 432( 8) --------------------------------------- +--------------------------------------- Iteration 432( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.64354 -4681.50003 -4562.44427 158.91333 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434( 7) --------------------------------------- +--------------------------------------- Iteration 434( 8) --------------------------------------- +--------------------------------------- Iteration 434( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.52987 -4752.61112 -4548.37025 158.76520 236.75733 349.66206 + Hartree 3008.76357 3201.73798 3197.51794 71.35129 98.82261 117.22186 + E(xc) -1797.10308 -1797.00775 -1797.54532 -0.40159 0.04826 0.17437 + Local -3733.35052 -4184.28700 -4366.70443 -228.02713 -323.48101 -448.64252 + n-local -423.09994 -418.02741 -402.38708 8.04717 8.05893 12.93457 + augment 216.40685 215.22087 214.20197 -0.11921 -1.72834 -2.00077 + Kinetic 7204.85831 7183.00970 7176.68162 4.93782 -31.52487 -34.49294 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 436( 3) --------------------------------------- +--------------------------------------- Iteration 436( 4) --------------------------------------- +--------------------------------------- Iteration 436( 5) --------------------------------------- +--------------------------------------- Iteration 436( 6) --------------------------------------- +--------------------------------------- Iteration 436( 7) --------------------------------------- +--------------------------------------- Iteration 436( 8) --------------------------------------- +--------------------------------------- Iteration 436( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.08133 -4791.60400 -4568.97687 144.38692 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--------------------------------------- +--------------------------------------- Iteration 438( 8) --------------------------------------- +--------------------------------------- Iteration 438( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.41893 -4786.44899 -4613.81728 128.49874 185.34843 266.79495 + Hartree 3030.87757 3146.46500 3184.20505 55.74126 114.75456 80.06070 + E(xc) -1796.08819 -1796.15708 -1796.23917 -0.31378 0.22373 0.28620 + Local -3801.66745 -4090.68606 -4294.38549 -182.71387 -296.89368 -332.70909 + n-local -421.43485 -413.22557 -407.15491 6.04941 1.87887 9.82945 + augment 215.94727 214.21240 214.17630 -0.08729 -0.92061 -1.80588 + Kinetic 7201.32517 7172.33136 7178.23042 4.53728 -20.26829 -31.44236 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 440( 3) --------------------------------------- +--------------------------------------- Iteration 440( 4) --------------------------------------- +--------------------------------------- Iteration 440( 5) --------------------------------------- +--------------------------------------- Iteration 440( 6) --------------------------------------- +--------------------------------------- Iteration 440( 7) --------------------------------------- +--------------------------------------- Iteration 440( 8) --------------------------------------- +--------------------------------------- Iteration 440( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.50559 -4744.57042 -4668.35298 120.64114 190.71360 207.44208 + Hartree 3027.43530 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--------------------------------------- +--------------------------------------- Iteration 442( 8) --------------------------------------- +--------------------------------------- Iteration 442( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.75091 -4691.16162 -4718.31113 123.52019 221.13318 156.57150 + Hartree 3020.01389 3138.80561 3161.49417 66.48925 138.91381 59.51773 + E(xc) -1794.37490 -1795.12265 -1794.63278 -0.20448 0.19243 0.50054 + Local -3753.61723 -4163.81003 -4178.09542 -190.73570 -356.56196 -213.03895 + n-local -427.24437 -404.57173 -414.62273 3.90973 2.26067 3.08117 + augment 216.00048 213.01381 214.68537 0.04405 -0.84032 -1.08492 + Kinetic 7197.77400 7154.02840 7181.54457 6.37633 -18.04663 -20.86890 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.46248 -4668.68655 -4737.89070 128.54319 245.20037 138.01060 + Hartree 3016.76575 3144.62641 3151.06996 73.31762 145.56327 57.68866 + E(xc) -1794.05487 -1794.91110 -1794.38834 -0.18483 0.14434 0.51908 + Local -3739.58372 -4189.79384 -4149.30554 -203.14248 -385.38554 -194.88710 + n-local -428.69916 -403.62425 -415.44844 3.64980 3.74708 1.91422 + augment 216.06052 212.85734 214.75802 0.07851 -0.96762 -0.89827 + Kinetic 7197.35898 7150.75159 7181.75802 6.87495 -19.18882 -17.94554 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.15784 7.99240 7.32579 9.13675 -10.88692 -15.59834 + in kB 17.96350 14.13406 12.95520 16.15776 -19.25283 -27.58468 + external pressure = 15.02 kB Pullay stress = 0.00 kB + 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+--------------------------------------- Iteration 444( 3) --------------------------------------- +--------------------------------------- Iteration 444( 4) --------------------------------------- +--------------------------------------- Iteration 444( 5) --------------------------------------- +--------------------------------------- Iteration 444( 6) --------------------------------------- +--------------------------------------- Iteration 444( 7) --------------------------------------- +--------------------------------------- Iteration 444( 8) --------------------------------------- +--------------------------------------- Iteration 444( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.17831 -4651.91249 -4752.47203 135.27538 273.84693 125.03519 + Hartree 3014.26599 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--------------------------------------- +--------------------------------------- Iteration 445( 6) --------------------------------------- +--------------------------------------- Iteration 445( 7) --------------------------------------- +--------------------------------------- Iteration 445( 8) --------------------------------------- +--------------------------------------- Iteration 445( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.46692 -4641.41845 -4761.60456 142.91818 305.31109 117.61858 + Hartree 3012.36305 3161.29901 3128.24598 87.39613 160.42558 53.54111 + E(xc) -1793.72562 -1794.63211 -1794.19877 -0.17185 0.03614 0.48670 + Local -3722.41574 -4232.21133 -4102.73074 -232.04679 -455.24081 -172.65781 + n-local -430.14130 -403.54575 -415.04174 3.60872 7.36269 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--------------------------------------- +--------------------------------------- Iteration 446( 8) --------------------------------------- +--------------------------------------- Iteration 446( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.74597 -4636.69876 -4765.39854 150.50454 337.57415 114.99285 + Hartree 3010.66924 3170.66291 3118.22069 93.25311 168.54663 49.68847 + E(xc) -1793.72563 -1794.57782 -1794.24140 -0.17825 -0.00740 0.43908 + Local -3718.63299 -4246.99119 -4087.89219 -245.36773 -492.83673 -166.11891 + n-local -430.10023 -404.44682 -414.08696 3.88656 9.05683 1.58705 + augment 216.22569 212.74470 214.78347 0.09209 -1.53548 -0.53512 + Kinetic 7198.12468 7146.77213 7181.14022 7.29284 -25.42449 -11.64600 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 448( 3) --------------------------------------- +--------------------------------------- Iteration 448( 4) --------------------------------------- +--------------------------------------- Iteration 448( 5) --------------------------------------- +--------------------------------------- Iteration 448( 6) --------------------------------------- +--------------------------------------- Iteration 448( 7) --------------------------------------- +--------------------------------------- Iteration 448( 8) --------------------------------------- +--------------------------------------- Iteration 448( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.52520 -4639.82960 -4760.22157 162.13647 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452( 2) --------------------------------------- +--------------------------------------- Iteration 452( 3) --------------------------------------- +--------------------------------------- Iteration 452( 4) --------------------------------------- +--------------------------------------- Iteration 452( 5) --------------------------------------- +--------------------------------------- Iteration 452( 6) --------------------------------------- +--------------------------------------- Iteration 452( 7) --------------------------------------- +--------------------------------------- Iteration 452( 8) --------------------------------------- +--------------------------------------- Iteration 452( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.18752 -4659.30517 -4727.80613 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--------------------------------------- +--------------------------------------- Iteration 454( 8) --------------------------------------- +--------------------------------------- Iteration 454( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.03635 -4666.95279 -4710.82537 193.16340 453.82421 100.86704 + Hartree 2994.20851 3203.86453 3125.83887 128.66758 205.15785 -17.99171 + E(xc) -1795.14775 -1795.60147 -1795.32958 -0.13712 0.11981 0.06532 + Local -3715.91417 -4261.87604 -4140.94571 -323.42944 -636.33063 -75.87044 + n-local -424.26523 -408.50566 -410.50636 4.18743 12.81140 7.49010 + augment 216.00226 213.47912 214.08230 -0.07216 -2.46020 -0.70337 + Kinetic 7202.45825 7162.87893 7176.21013 3.93628 -41.26724 -10.34879 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 456( 3) --------------------------------------- +--------------------------------------- Iteration 456( 4) --------------------------------------- +--------------------------------------- Iteration 456( 5) --------------------------------------- +--------------------------------------- Iteration 456( 6) --------------------------------------- +--------------------------------------- Iteration 456( 7) --------------------------------------- +--------------------------------------- Iteration 456( 8) --------------------------------------- +--------------------------------------- Iteration 456( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.48169 -4674.16541 -4698.62021 241.80603 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--------------------------------------- +--------------------------------------- Iteration 458( 8) --------------------------------------- +--------------------------------------- Iteration 458( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.55932 -4680.91442 -4691.48579 312.99220 405.67691 70.11277 + Hartree 3015.48722 3220.95785 3144.90407 194.46107 186.84051 -25.54739 + E(xc) -1796.12391 -1796.52700 -1796.15141 -0.25884 0.13656 0.08160 + Local -3785.19206 -4269.45424 -4179.37637 -504.46452 -574.14945 -38.71639 + n-local -420.66334 -409.74020 -411.03167 7.84386 10.84939 5.76903 + augment 215.77252 214.20674 214.19213 -0.33633 -2.20312 -0.62385 + Kinetic 7201.16816 7174.85712 7177.27587 0.84136 -38.63466 -8.69385 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 460( 3) --------------------------------------- +--------------------------------------- Iteration 460( 4) --------------------------------------- +--------------------------------------- Iteration 460( 5) --------------------------------------- +--------------------------------------- Iteration 460( 6) --------------------------------------- +--------------------------------------- Iteration 460( 7) --------------------------------------- +--------------------------------------- Iteration 460( 8) --------------------------------------- +--------------------------------------- Iteration 460( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.27543 -4685.85673 -4686.39974 385.64571 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--------------------------------------- +--------------------------------------- Iteration 462( 8) --------------------------------------- +--------------------------------------- Iteration 462( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.67341 -4685.06490 -4684.20010 435.77024 348.42548 26.46144 + Hartree 3041.70139 3246.60123 3138.71704 245.74559 156.20361 -35.27541 + E(xc) -1796.13401 -1796.48903 -1796.42657 -0.44079 -0.00629 0.07628 + Local -3844.52882 -4292.62107 -4179.43841 -671.05760 -489.71495 11.74746 + n-local -421.96923 -414.01368 -409.43237 12.86781 11.00232 4.21821 + augment 215.96618 214.80003 214.43515 -0.73837 -1.98573 -0.43576 + Kinetic 7198.86926 7178.63356 7176.40979 -4.08517 -34.14629 -5.65654 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 464( 3) --------------------------------------- +--------------------------------------- Iteration 464( 4) --------------------------------------- +--------------------------------------- Iteration 464( 5) --------------------------------------- +--------------------------------------- Iteration 464( 6) --------------------------------------- +--------------------------------------- Iteration 464( 7) --------------------------------------- +--------------------------------------- Iteration 464( 8) --------------------------------------- +--------------------------------------- Iteration 464( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.64410 -4672.13591 -4690.08882 448.71289 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--------------------------------------- +--------------------------------------- Iteration 468( 3) --------------------------------------- +--------------------------------------- Iteration 468( 4) --------------------------------------- +--------------------------------------- Iteration 468( 5) --------------------------------------- +--------------------------------------- Iteration 468( 6) --------------------------------------- +--------------------------------------- Iteration 468( 7) --------------------------------------- +--------------------------------------- Iteration 468( 8) --------------------------------------- +--------------------------------------- Iteration 468( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.27948 -4608.21392 -4733.39119 376.03785 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470( 7) --------------------------------------- +--------------------------------------- Iteration 470( 8) --------------------------------------- +--------------------------------------- Iteration 470( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.12430 -4575.99800 -4758.20339 327.48915 279.29655 -123.71146 + Hartree 2986.62644 3239.05281 3134.30152 230.10252 110.06082 -106.21766 + E(xc) -1793.82327 -1794.52147 -1794.02106 -0.08721 -0.21733 0.27067 + Local -3688.73766 -4377.69487 -4111.42060 -557.79830 -374.11286 225.62835 + n-local -425.18977 -406.41521 -415.64966 4.63523 12.06926 -1.87823 + augment 215.49599 213.34453 214.49323 -0.20669 -1.95306 0.09528 + Kinetic 7190.18414 7158.65273 7176.07726 1.26168 -33.06178 -0.97279 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 472( 3) --------------------------------------- +--------------------------------------- Iteration 472( 4) --------------------------------------- +--------------------------------------- Iteration 472( 5) --------------------------------------- +--------------------------------------- Iteration 472( 6) --------------------------------------- +--------------------------------------- Iteration 472( 7) --------------------------------------- +--------------------------------------- Iteration 472( 8) --------------------------------------- +--------------------------------------- Iteration 472( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.05958 -4560.02462 -4772.29037 297.37719 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474( 7) --------------------------------------- +--------------------------------------- Iteration 474( 8) --------------------------------------- +--------------------------------------- Iteration 474( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.35951 -4563.53446 -4770.97806 293.43756 222.22743 -83.67263 + Hartree 2956.68453 3250.11003 3133.65336 235.09359 82.65073 -84.77994 + E(xc) -1793.29334 -1793.85498 -1793.26140 -0.00469 -0.17910 0.27507 + Local -3639.39059 -4402.90323 -4098.54991 -533.81080 -291.65959 166.09161 + n-local -421.82656 -405.19879 -416.13116 1.90346 10.79679 -0.71437 + augment 214.85524 212.80862 214.04077 0.04621 -1.91597 -0.22063 + Kinetic 7186.25793 7155.44139 7175.52723 4.64028 -32.65657 -6.47634 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 476( 3) --------------------------------------- +--------------------------------------- Iteration 476( 4) --------------------------------------- +--------------------------------------- Iteration 476( 5) --------------------------------------- +--------------------------------------- Iteration 476( 6) --------------------------------------- +--------------------------------------- Iteration 476( 7) --------------------------------------- +--------------------------------------- Iteration 476( 8) --------------------------------------- +--------------------------------------- Iteration 476( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.69804 -4581.19663 -4753.96711 313.20742 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--------------------------------------- +--------------------------------------- Iteration 478( 8) --------------------------------------- +--------------------------------------- Iteration 478( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.67053 -4598.37008 -4724.30742 346.37651 197.88013 22.27089 + Hartree 2955.23244 3274.74753 3144.92402 236.06550 79.52524 -53.79450 + E(xc) -1794.14690 -1794.17363 -1794.08112 -0.16710 -0.03231 0.01098 + Local -3661.25121 -4402.52065 -4151.65291 -581.90879 -266.51906 37.29830 + n-local -417.11816 -410.93188 -411.47060 6.18685 8.34098 6.34009 + augment 214.62363 213.11397 213.74283 -0.28832 -1.87964 -0.90456 + Kinetic 7188.42404 7160.32212 7177.68479 0.61137 -33.14701 -14.35913 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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energy without entropy= -554.56622236 energy(sigma->0) = -554.56622236 +--------------------------------------- Iteration 479( 1) --------------------------------------- +--------------------------------------- Iteration 479( 2) --------------------------------------- +--------------------------------------- Iteration 479( 3) --------------------------------------- +--------------------------------------- Iteration 479( 4) --------------------------------------- +--------------------------------------- Iteration 479( 5) --------------------------------------- +--------------------------------------- Iteration 479( 6) --------------------------------------- +--------------------------------------- Iteration 479( 7) --------------------------------------- +--------------------------------------- Iteration 479( 8) --------------------------------------- +--------------------------------------- Iteration 479( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. 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+--------------------------------------- Iteration 480( 3) --------------------------------------- +--------------------------------------- Iteration 480( 4) --------------------------------------- +--------------------------------------- Iteration 480( 5) --------------------------------------- +--------------------------------------- Iteration 480( 6) --------------------------------------- +--------------------------------------- Iteration 480( 7) --------------------------------------- +--------------------------------------- Iteration 480( 8) --------------------------------------- +--------------------------------------- Iteration 480( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.02108 -4593.00466 -4693.04191 380.13584 223.81007 54.64463 + Hartree 2961.52195 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--------------------------------------- +--------------------------------------- Iteration 481( 6) --------------------------------------- +--------------------------------------- Iteration 481( 7) --------------------------------------- +--------------------------------------- Iteration 481( 8) --------------------------------------- +--------------------------------------- Iteration 481( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.88258 -4576.30127 -4682.39038 394.32708 246.18598 59.85456 + Hartree 2965.65090 3308.43203 3162.76345 226.43422 104.20683 -58.77091 + E(xc) -1795.37762 -1795.30097 -1795.58473 -0.30226 -0.04077 -0.18658 + Local -3675.22301 -4460.35592 -4208.20356 -613.20393 -336.65819 9.92469 + n-local -417.80930 -413.49853 -407.56608 10.53874 9.70005 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--------------------------------------- +--------------------------------------- Iteration 482( 8) --------------------------------------- +--------------------------------------- Iteration 482( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.84139 -4549.34978 -4677.63482 405.74822 272.63873 57.33646 + Hartree 2969.98882 3325.67427 3168.03325 223.29040 115.63768 -65.09766 + E(xc) -1795.81872 -1795.80746 -1796.11770 -0.32708 -0.07051 -0.21672 + Local -3676.61369 -4503.25138 -4218.15125 -619.61275 -372.74511 19.46928 + n-local -419.15440 -413.28517 -407.48943 11.53983 10.64999 11.52730 + augment 215.35746 213.68697 214.22501 -0.85995 -2.15317 -1.33243 + Kinetic 7197.66600 7166.02857 7185.98704 -7.00101 -37.15593 -19.35163 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 484( 3) --------------------------------------- +--------------------------------------- Iteration 484( 4) --------------------------------------- +--------------------------------------- Iteration 484( 5) --------------------------------------- +--------------------------------------- Iteration 484( 6) --------------------------------------- +--------------------------------------- Iteration 484( 7) --------------------------------------- +--------------------------------------- Iteration 484( 8) --------------------------------------- +--------------------------------------- Iteration 484( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.39389 -4470.67661 -4688.98785 417.55882 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486( 7) --------------------------------------- +--------------------------------------- Iteration 486( 8) --------------------------------------- +--------------------------------------- Iteration 486( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.16357 -4380.93211 -4725.32946 410.87628 371.10007 -6.49986 + Hartree 2991.34930 3418.83748 3168.80251 212.45080 157.80936 -93.38333 + E(xc) -1797.36807 -1797.80686 -1797.79726 -0.32015 -0.16741 -0.14810 + Local -3694.30613 -4755.50711 -4175.52724 -610.82408 -506.90691 108.80901 + n-local -424.17218 -408.27426 -412.43757 12.66522 14.05964 8.95086 + augment 216.35455 214.07199 215.50636 -1.14456 -2.47303 -1.25992 + Kinetic 7205.68453 7169.72465 7197.48475 -11.32237 -41.84428 -19.24079 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 488( 3) --------------------------------------- +--------------------------------------- Iteration 488( 4) --------------------------------------- +--------------------------------------- Iteration 488( 5) --------------------------------------- +--------------------------------------- Iteration 488( 6) --------------------------------------- +--------------------------------------- Iteration 488( 7) --------------------------------------- +--------------------------------------- Iteration 488( 8) --------------------------------------- +--------------------------------------- Iteration 488( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.67838 -4312.33721 -4775.04588 383.60342 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--------------------------------------- +--------------------------------------- Iteration 490( 8) --------------------------------------- +--------------------------------------- Iteration 490( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.48631 -4289.20104 -4823.60954 340.30010 377.78998 -47.03043 + Hartree 3027.03691 3481.26961 3129.82425 184.21836 169.27402 -85.89032 + E(xc) -1798.12459 -1798.79571 -1798.36673 -0.17982 -0.14518 -0.00679 + Local -3791.29782 -4907.16778 -4042.58803 -516.30490 -525.10883 136.02472 + n-local -423.30513 -404.87822 -418.67483 9.59474 13.30569 4.84590 + augment 216.41482 214.28339 216.23515 -0.96653 -2.39202 -0.84379 + Kinetic 7204.69425 7175.20143 7203.85451 -10.00953 -40.65421 -13.34889 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 492( 3) --------------------------------------- +--------------------------------------- Iteration 492( 4) --------------------------------------- +--------------------------------------- Iteration 492( 5) --------------------------------------- +--------------------------------------- Iteration 492( 6) --------------------------------------- +--------------------------------------- Iteration 492( 7) --------------------------------------- +--------------------------------------- Iteration 492( 8) --------------------------------------- +--------------------------------------- Iteration 492( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4916.92703 -4317.96534 -4860.14680 292.23472 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--------------------------------------- +--------------------------------------- Iteration 494( 8) --------------------------------------- +--------------------------------------- Iteration 494( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.49763 -4385.95603 -4878.34794 250.31226 291.05351 -5.74213 + Hartree 3062.49806 3438.76187 3080.03862 138.49740 151.74754 -50.92355 + E(xc) -1797.35252 -1797.79897 -1797.35781 -0.17635 0.08492 -0.05695 + Local -3918.29977 -4775.83339 -3936.31457 -384.26879 -429.93875 57.21790 + n-local -418.24468 -407.74343 -419.35655 7.66976 7.24071 5.26141 + augment 215.64575 214.38609 215.78083 -0.69524 -1.86214 -0.55375 + Kinetic 7195.51999 7178.52406 7197.27528 -6.21965 -34.09368 -7.88743 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 496( 3) --------------------------------------- +--------------------------------------- Iteration 496( 4) --------------------------------------- +--------------------------------------- Iteration 496( 5) --------------------------------------- +--------------------------------------- Iteration 496( 6) --------------------------------------- +--------------------------------------- Iteration 496( 7) --------------------------------------- +--------------------------------------- Iteration 496( 8) --------------------------------------- +--------------------------------------- Iteration 496( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4845.08796 -4467.59219 -4877.45820 219.01265 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498( 7) --------------------------------------- +--------------------------------------- Iteration 498( 8) --------------------------------------- +--------------------------------------- Iteration 498( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.03489 -4537.47534 -4864.79800 197.95583 220.60022 10.15588 + Hartree 3079.97165 3347.80098 3047.53258 123.01104 124.07940 -49.01110 + E(xc) -1795.31512 -1795.67474 -1795.45679 -0.16792 0.20385 -0.17149 + Local -3964.89508 -4540.11129 -3912.49697 -319.92634 -337.20569 38.87750 + n-local -417.12884 -411.24376 -414.79346 5.46322 3.66504 6.91112 + augment 214.73074 214.14708 214.51466 -0.37225 -1.53985 -0.56116 + Kinetic 7185.40870 7177.26820 7182.73447 -1.77365 -30.09319 -7.56009 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 500( 3) --------------------------------------- +--------------------------------------- Iteration 500( 4) --------------------------------------- +--------------------------------------- Iteration 500( 5) --------------------------------------- +--------------------------------------- Iteration 500( 6) --------------------------------------- +--------------------------------------- Iteration 500( 7) --------------------------------------- +--------------------------------------- Iteration 500( 8) --------------------------------------- +--------------------------------------- Iteration 500( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4857.48202 -4580.14316 -4852.01450 187.77598 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--------------------------------------- +--------------------------------------- Iteration 502( 8) --------------------------------------- +--------------------------------------- Iteration 502( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4879.90974 -4590.66342 -4848.37257 189.15528 201.98884 -10.81394 + Hartree 3081.45217 3305.90401 3022.97587 137.73042 94.35933 -51.67428 + E(xc) -1793.42363 -1794.05590 -1793.99296 -0.19967 0.15030 -0.03297 + Local -3932.22255 -4444.49547 -3901.30768 -326.90557 -285.73239 59.85329 + n-local -422.66194 -412.02798 -410.78206 4.32069 5.03738 3.98256 + augment 214.59890 213.90002 213.68215 -0.18327 -1.69880 -0.50834 + Kinetic 7180.17799 7172.77470 7170.96633 1.85640 -32.72161 -9.36393 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 504( 3) --------------------------------------- +--------------------------------------- Iteration 504( 4) --------------------------------------- +--------------------------------------- Iteration 504( 5) --------------------------------------- +--------------------------------------- Iteration 504( 6) --------------------------------------- +--------------------------------------- Iteration 504( 7) --------------------------------------- +--------------------------------------- Iteration 504( 8) --------------------------------------- +--------------------------------------- Iteration 504( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.24254 -4573.65752 -4855.58190 196.04957 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--------------------------------------- +--------------------------------------- Iteration 506( 8) --------------------------------------- +--------------------------------------- Iteration 506( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.82502 -4544.76247 -4867.88992 196.59182 193.56372 50.47072 + Hartree 3075.11328 3318.73067 3016.42387 140.88142 63.72344 -7.19875 + E(xc) -1793.55106 -1794.33184 -1794.11248 -0.37858 0.06346 0.08479 + Local -3896.56115 -4497.88681 -3877.85358 -334.86353 -242.19180 -43.28140 + n-local -424.62656 -409.10500 -411.40235 6.17787 7.27281 3.42673 + augment 215.00347 213.77815 213.84144 -0.25081 -2.00323 -0.67168 + Kinetic 7183.70683 7170.13401 7171.94224 2.52228 -38.29678 -13.12089 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 508( 3) --------------------------------------- +--------------------------------------- Iteration 508( 4) --------------------------------------- +--------------------------------------- Iteration 508( 5) --------------------------------------- +--------------------------------------- Iteration 508( 6) --------------------------------------- +--------------------------------------- Iteration 508( 7) --------------------------------------- +--------------------------------------- Iteration 508( 8) --------------------------------------- +--------------------------------------- Iteration 508( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4916.87570 -4519.89871 -4876.38202 182.88122 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--------------------------------------- +--------------------------------------- Iteration 512( 3) --------------------------------------- +--------------------------------------- Iteration 512( 4) --------------------------------------- +--------------------------------------- Iteration 512( 5) --------------------------------------- +--------------------------------------- Iteration 512( 6) --------------------------------------- +--------------------------------------- Iteration 512( 7) --------------------------------------- +--------------------------------------- Iteration 512( 8) --------------------------------------- +--------------------------------------- Iteration 512( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.96090 -4482.94432 -4853.43734 136.60165 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--------------------------------------- +--------------------------------------- Iteration 514( 8) --------------------------------------- +--------------------------------------- Iteration 514( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.04806 -4459.59874 -4825.41310 130.01897 221.23778 140.51501 + Hartree 3056.46227 3366.64124 3073.39650 112.73573 48.65374 34.06444 + E(xc) -1795.88570 -1796.57527 -1796.06297 -0.38966 -0.16654 0.26321 + Local -3845.39257 -4626.49901 -3980.06181 -247.77839 -248.62742 -172.11526 + n-local -425.31587 -408.14307 -416.63937 4.49974 11.90113 4.42789 + augment 216.05107 214.41670 215.39025 -0.04334 -2.29210 -0.88963 + Kinetic 7194.73156 7172.99997 7185.98697 6.00091 -42.21044 -16.02285 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 516( 3) --------------------------------------- +--------------------------------------- Iteration 516( 4) --------------------------------------- +--------------------------------------- Iteration 516( 5) --------------------------------------- +--------------------------------------- Iteration 516( 6) --------------------------------------- +--------------------------------------- Iteration 516( 7) --------------------------------------- +--------------------------------------- Iteration 516( 8) --------------------------------------- +--------------------------------------- Iteration 516( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.73211 -4432.32112 -4799.16849 143.48964 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--------------------------------------- +--------------------------------------- Iteration 518( 8) --------------------------------------- +--------------------------------------- Iteration 518( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.06524 -4403.55221 -4783.15817 173.40980 180.97543 92.02613 + Hartree 3032.07742 3428.75870 3090.48934 138.69170 53.09147 1.78301 + E(xc) -1797.13628 -1797.61866 -1797.27428 -0.44380 -0.02166 0.31688 + Local -3780.81444 -4748.37854 -4037.55183 -317.00950 -218.34862 -91.84965 + n-local -424.72556 -409.38652 -414.72320 6.04657 7.82426 3.52388 + augment 216.30836 214.83548 215.51478 -0.08885 -1.89947 -0.82300 + Kinetic 7198.84693 7179.69325 7190.58342 5.12110 -36.96726 -15.70274 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 520( 3) --------------------------------------- +--------------------------------------- Iteration 520( 4) --------------------------------------- +--------------------------------------- Iteration 520( 5) --------------------------------------- +--------------------------------------- Iteration 520( 6) --------------------------------------- +--------------------------------------- Iteration 520( 7) --------------------------------------- +--------------------------------------- Iteration 520( 8) --------------------------------------- +--------------------------------------- Iteration 520( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.52371 -4377.23821 -4780.06816 210.37565 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--------------------------------------- +--------------------------------------- Iteration 522( 8) --------------------------------------- +--------------------------------------- Iteration 522( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.94572 -4359.00069 -4790.65332 240.31019 116.88640 31.90097 + Hartree 3003.54808 3449.04313 3098.13469 153.42529 61.75208 -23.41100 + E(xc) -1797.72883 -1797.98032 -1797.57049 -0.58935 0.19464 0.39689 + Local -3718.85492 -4811.71343 -4041.47416 -392.85228 -171.75356 -9.48215 + n-local -420.90665 -406.94960 -415.17178 9.97337 1.77577 1.30076 + augment 216.05124 214.41409 215.59718 -0.36366 -1.32819 -0.67519 + Kinetic 7200.47506 7177.73223 7196.19243 2.00973 -29.12258 -14.59825 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 524( 3) --------------------------------------- +--------------------------------------- Iteration 524( 4) --------------------------------------- +--------------------------------------- Iteration 524( 5) --------------------------------------- +--------------------------------------- Iteration 524( 6) --------------------------------------- +--------------------------------------- Iteration 524( 7) --------------------------------------- +--------------------------------------- Iteration 524( 8) --------------------------------------- +--------------------------------------- Iteration 524( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.57421 -4351.22207 -4817.03817 247.36927 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--------------------------------------- +--------------------------------------- Iteration 526( 8) --------------------------------------- +--------------------------------------- Iteration 526( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.25405 -4350.35130 -4858.27096 225.49023 91.75846 41.75515 + Hartree 2992.42466 3420.31241 3057.62994 131.47261 63.65046 -37.99046 + E(xc) -1795.95511 -1796.13917 -1795.64164 -0.61905 0.23015 0.24364 + Local -3685.03789 -4786.45282 -3935.86075 -354.38259 -152.69224 0.18525 + n-local -421.85676 -405.63000 -418.84643 10.19234 -0.31331 4.55334 + augment 215.82201 213.44278 215.56011 -0.39265 -0.99717 -1.04810 + Kinetic 7195.32674 7160.10966 7193.69960 1.81408 -23.52573 -18.63332 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 528( 3) --------------------------------------- +--------------------------------------- Iteration 528( 4) --------------------------------------- +--------------------------------------- Iteration 528( 5) --------------------------------------- +--------------------------------------- Iteration 528( 6) --------------------------------------- +--------------------------------------- Iteration 528( 7) --------------------------------------- +--------------------------------------- Iteration 528( 8) --------------------------------------- +--------------------------------------- Iteration 528( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.12904 -4352.03977 -4904.83268 185.43237 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--------------------------------------- +--------------------------------------- Iteration 532( 3) --------------------------------------- +--------------------------------------- Iteration 532( 4) --------------------------------------- +--------------------------------------- Iteration 532( 5) --------------------------------------- +--------------------------------------- Iteration 532( 6) --------------------------------------- +--------------------------------------- Iteration 532( 7) --------------------------------------- +--------------------------------------- Iteration 532( 8) --------------------------------------- +--------------------------------------- Iteration 532( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.79920 -4371.43364 -4964.12950 128.68683 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--------------------------------------- +--------------------------------------- Iteration 536( 3) --------------------------------------- +--------------------------------------- Iteration 536( 4) --------------------------------------- +--------------------------------------- Iteration 536( 5) --------------------------------------- +--------------------------------------- Iteration 536( 6) --------------------------------------- +--------------------------------------- Iteration 536( 7) --------------------------------------- +--------------------------------------- Iteration 536( 8) --------------------------------------- +--------------------------------------- Iteration 536( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.29795 -4418.20224 -4972.48028 145.13556 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--------------------------------------- +--------------------------------------- Iteration 540( 3) --------------------------------------- +--------------------------------------- Iteration 540( 4) --------------------------------------- +--------------------------------------- Iteration 540( 5) --------------------------------------- +--------------------------------------- Iteration 540( 6) --------------------------------------- +--------------------------------------- Iteration 540( 7) --------------------------------------- +--------------------------------------- Iteration 540( 8) --------------------------------------- +--------------------------------------- Iteration 540( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.03612 -4456.21152 -4955.91942 202.92280 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+--------------------------------------- Iteration 541( 5) --------------------------------------- +--------------------------------------- Iteration 541( 6) --------------------------------------- +--------------------------------------- Iteration 541( 7) --------------------------------------- +--------------------------------------- Iteration 541( 8) --------------------------------------- +--------------------------------------- Iteration 541( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.37177 -4461.45688 -4947.13302 221.39241 273.59446 -56.62315 + Hartree 3087.83210 3355.88685 2993.25378 131.45130 143.90176 -64.75507 + E(xc) -1793.98239 -1794.16062 -1794.10716 -0.28393 0.01270 0.22325 + Local -3936.43361 -4615.28606 -3783.51721 -351.91745 -408.17820 116.89351 + 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0.279089 -0.107749 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.45744516 eV + + energy without entropy= -555.45744516 energy(sigma->0) = -555.45744516 +--------------------------------------- Iteration 542( 1) --------------------------------------- +--------------------------------------- Iteration 542( 2) --------------------------------------- +--------------------------------------- Iteration 542( 3) --------------------------------------- +--------------------------------------- Iteration 542( 4) --------------------------------------- +--------------------------------------- Iteration 542( 5) --------------------------------------- +--------------------------------------- Iteration 542( 6) --------------------------------------- +--------------------------------------- Iteration 542( 7) --------------------------------------- +--------------------------------------- Iteration 542( 8) --------------------------------------- +--------------------------------------- Iteration 542( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4863.86981 -4464.51541 -4935.95594 241.20378 267.88934 -79.62834 + Hartree 3095.26202 3361.27440 3003.90948 143.02297 148.48717 -77.94634 + E(xc) -1794.68721 -1794.79922 -1794.77129 -0.25909 0.07566 0.23792 + Local -3961.11927 -4618.55034 -3805.67143 -382.73873 -408.90255 151.80839 + n-local -418.23727 -409.56967 -416.08523 6.92578 6.32342 -0.17321 + augment 214.79039 213.48858 214.82869 -0.38014 -1.47289 -0.19007 + Kinetic 7186.25617 7161.31125 7185.94339 -1.75253 -25.91629 -5.74317 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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544( 2) --------------------------------------- +--------------------------------------- Iteration 544( 3) --------------------------------------- +--------------------------------------- Iteration 544( 4) --------------------------------------- +--------------------------------------- Iteration 544( 5) --------------------------------------- +--------------------------------------- Iteration 544( 6) --------------------------------------- +--------------------------------------- Iteration 544( 7) --------------------------------------- +--------------------------------------- Iteration 544( 8) --------------------------------------- +--------------------------------------- Iteration 544( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4841.10886 -4462.63847 -4906.90419 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546( 7) --------------------------------------- +--------------------------------------- Iteration 546( 8) --------------------------------------- +--------------------------------------- Iteration 546( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.65900 -4448.81904 -4873.47111 321.08508 282.26381 -81.02296 + Hartree 3109.22722 3406.09887 3033.26167 193.00497 158.56385 -98.24210 + E(xc) -1797.13948 -1797.04790 -1797.29208 -0.19283 0.12855 0.17124 + Local -3994.87965 -4683.26445 -3893.65702 -509.77674 -435.22147 175.89356 + n-local -416.51311 -412.70261 -412.53624 7.71117 5.95887 1.20241 + augment 215.39123 214.53260 215.08721 -0.62261 -1.50204 -0.08478 + Kinetic 7197.40791 7176.78517 7191.19411 -5.64745 -27.38855 -3.82507 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.92929148 eV + + energy without entropy= -554.92929148 energy(sigma->0) = -554.92929148 +--------------------------------------- Iteration 547( 1) --------------------------------------- +--------------------------------------- Iteration 547( 2) --------------------------------------- +--------------------------------------- Iteration 547( 3) --------------------------------------- +--------------------------------------- Iteration 547( 4) --------------------------------------- +--------------------------------------- Iteration 547( 5) --------------------------------------- +--------------------------------------- Iteration 547( 6) --------------------------------------- +--------------------------------------- Iteration 547( 7) --------------------------------------- +--------------------------------------- Iteration 547( 8) --------------------------------------- +--------------------------------------- Iteration 547( 9) --------------------------------------- + FORCE 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548( 2) --------------------------------------- +--------------------------------------- Iteration 548( 3) --------------------------------------- +--------------------------------------- Iteration 548( 4) --------------------------------------- +--------------------------------------- Iteration 548( 5) --------------------------------------- +--------------------------------------- Iteration 548( 6) --------------------------------------- +--------------------------------------- Iteration 548( 7) --------------------------------------- +--------------------------------------- Iteration 548( 8) --------------------------------------- +--------------------------------------- Iteration 548( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4866.00366 -4429.65936 -4841.89710 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+--------------------------------------- Iteration 549( 5) --------------------------------------- +--------------------------------------- Iteration 549( 6) --------------------------------------- +--------------------------------------- Iteration 549( 7) --------------------------------------- +--------------------------------------- Iteration 549( 8) --------------------------------------- +--------------------------------------- Iteration 549( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4881.94931 -4422.70229 -4827.94799 352.96881 343.49451 0.05558 + Hartree 3101.17177 3432.38166 3041.54189 203.21062 170.03391 -62.80271 + E(xc) -1797.88274 -1797.90725 -1798.31355 -0.25053 -0.03324 0.07959 + Local -3951.36361 -4736.79607 -3942.09772 -548.91222 -502.04361 65.03389 + 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--------------------------------------- +--------------------------------------- Iteration 550( 8) --------------------------------------- +--------------------------------------- Iteration 550( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.81599 -4420.00112 -4815.67618 353.89222 369.50953 27.69322 + Hartree 3094.96238 3432.99696 3044.80250 198.89863 176.42406 -46.38451 + E(xc) -1797.92841 -1798.00303 -1798.42298 -0.29083 -0.09117 0.07710 + Local -3930.53217 -4740.16103 -3956.33832 -544.67802 -531.79624 22.20590 + n-local -421.25330 -413.55632 -408.23167 10.10998 12.00521 4.94344 + augment 216.10129 215.13731 214.97691 -0.90002 -2.07814 -0.40488 + Kinetic 7203.73970 7184.64076 7189.58739 -10.29377 -35.00576 -6.85891 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 552( 3) --------------------------------------- +--------------------------------------- Iteration 552( 4) --------------------------------------- +--------------------------------------- Iteration 552( 5) --------------------------------------- +--------------------------------------- Iteration 552( 6) --------------------------------------- +--------------------------------------- Iteration 552( 7) --------------------------------------- +--------------------------------------- Iteration 552( 8) --------------------------------------- +--------------------------------------- Iteration 552( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.31685 -4430.75378 -4798.31020 341.50839 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0.374956 0.072337 -0.306600 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.21130824 eV + + energy without entropy= -555.21130824 energy(sigma->0) = -555.21130824 +--------------------------------------- Iteration 554( 1) --------------------------------------- +--------------------------------------- Iteration 554( 2) --------------------------------------- +--------------------------------------- Iteration 554( 3) --------------------------------------- +--------------------------------------- Iteration 554( 4) --------------------------------------- +--------------------------------------- Iteration 554( 5) --------------------------------------- +--------------------------------------- Iteration 554( 6) --------------------------------------- +--------------------------------------- Iteration 554( 7) --------------------------------------- +--------------------------------------- Iteration 554( 8) --------------------------------------- +--------------------------------------- Iteration 554( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.28712 -4460.56328 -4792.74569 314.60915 449.45367 76.13321 + Hartree 3066.01738 3396.10723 3056.36118 168.83624 201.39593 -3.22042 + E(xc) -1797.35169 -1797.42300 -1797.75885 -0.38967 -0.16284 0.23160 + Local -3867.19003 -4662.90917 -3989.77329 -475.82496 -628.72396 -70.00994 + n-local -421.63787 -413.74145 -407.95189 10.98760 15.83304 3.31685 + augment 216.13655 214.95655 214.59161 -0.89085 -2.64334 -0.40762 + Kinetic 7203.75074 7181.60184 7184.47905 -9.60052 -43.38190 -7.82151 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 556( 3) --------------------------------------- +--------------------------------------- Iteration 556( 4) --------------------------------------- +--------------------------------------- Iteration 556( 5) --------------------------------------- +--------------------------------------- Iteration 556( 6) --------------------------------------- +--------------------------------------- Iteration 556( 7) --------------------------------------- +--------------------------------------- Iteration 556( 8) --------------------------------------- +--------------------------------------- Iteration 556( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.77979 -4498.88602 -4797.07314 283.26450 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--------------------------------------- +--------------------------------------- Iteration 562( 8) --------------------------------------- +--------------------------------------- Iteration 562( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.87376 -4579.60609 -4832.18092 296.72798 375.88124 -46.82919 + Hartree 3081.15729 3304.91590 3021.86704 192.34540 154.08869 -50.03010 + E(xc) -1794.21241 -1794.60493 -1794.79203 -0.15087 -0.04984 0.40784 + Local -3913.53395 -4452.21080 -3915.15397 -488.40460 -509.78004 90.63098 + n-local -422.17549 -411.49607 -407.46820 5.78070 13.90526 -1.99258 + augment 215.13642 213.64442 213.50346 -0.28118 -2.53928 0.11560 + Kinetic 7190.50112 7166.37578 7173.92769 -0.86523 -42.55367 -1.94994 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 570( 8) --------------------------------------- +--------------------------------------- Iteration 570( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4865.38269 -4606.36869 -4799.74334 433.16408 252.32313 -49.82841 + Hartree 3101.92138 3266.87072 3086.62874 241.64254 130.46661 -90.14549 + E(xc) -1794.09485 -1794.57126 -1794.52648 -0.39151 0.20055 0.18853 + Local -3966.85290 -4386.33562 -4020.61233 -665.42077 -375.63628 140.83917 + n-local -421.77625 -409.23284 -410.47382 11.72853 5.42212 2.81774 + augment 214.88047 213.32201 213.78697 -0.61885 -1.36949 -0.37489 + Kinetic 7187.32578 7165.43595 7177.70759 -1.88733 -27.14430 -9.09014 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 572( 3) --------------------------------------- +--------------------------------------- Iteration 572( 4) --------------------------------------- +--------------------------------------- Iteration 572( 5) --------------------------------------- +--------------------------------------- Iteration 572( 6) --------------------------------------- +--------------------------------------- Iteration 572( 7) --------------------------------------- +--------------------------------------- Iteration 572( 8) --------------------------------------- +--------------------------------------- Iteration 572( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4874.97591 -4614.64406 -4755.99425 420.09224 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574( 7) --------------------------------------- +--------------------------------------- Iteration 574( 8) --------------------------------------- +--------------------------------------- Iteration 574( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.42117 -4616.49157 -4715.40843 394.75188 207.21515 -27.86840 + Hartree 3121.63248 3280.55837 3104.72158 253.91763 102.60827 -111.81409 + E(xc) -1795.07037 -1795.56732 -1795.74704 -0.15324 0.14438 0.04371 + Local -3970.58609 -4393.34576 -4115.11119 -646.65815 -302.74368 146.29814 + n-local -424.59398 -410.66047 -406.79242 6.41304 5.01920 6.96747 + augment 215.47847 213.84103 214.04546 -0.17291 -1.23386 -0.84337 + Kinetic 7193.74237 7171.52415 7179.43009 3.38782 -24.91474 -15.25267 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.40696328 eV + + energy without entropy= -554.40696328 energy(sigma->0) = -554.40696328 +--------------------------------------- Iteration 575( 1) --------------------------------------- +--------------------------------------- Iteration 575( 2) --------------------------------------- +--------------------------------------- Iteration 575( 3) --------------------------------------- +--------------------------------------- Iteration 575( 4) --------------------------------------- +--------------------------------------- Iteration 575( 5) --------------------------------------- +--------------------------------------- Iteration 575( 6) --------------------------------------- +--------------------------------------- Iteration 575( 7) --------------------------------------- +--------------------------------------- Iteration 575( 8) --------------------------------------- +--------------------------------------- Iteration 575( 9) --------------------------------------- + FORCE 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576( 2) --------------------------------------- +--------------------------------------- Iteration 576( 3) --------------------------------------- +--------------------------------------- Iteration 576( 4) --------------------------------------- +--------------------------------------- Iteration 576( 5) --------------------------------------- +--------------------------------------- Iteration 576( 6) --------------------------------------- +--------------------------------------- Iteration 576( 7) --------------------------------------- +--------------------------------------- Iteration 576( 8) --------------------------------------- +--------------------------------------- Iteration 576( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.47155 -4603.89376 -4691.77001 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--------------------------------------- +--------------------------------------- Iteration 578( 8) --------------------------------------- +--------------------------------------- Iteration 578( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.44547 -4573.33555 -4696.52492 356.16463 203.12730 -27.99061 + Hartree 3135.20577 3304.15619 3112.14281 248.92023 80.99373 -106.61815 + E(xc) -1796.33679 -1796.95014 -1797.17578 -0.06186 -0.00377 0.10398 + Local -3973.76069 -4458.32291 -4138.12800 -606.76024 -272.87990 139.32103 + n-local -427.18576 -408.74622 -405.88580 3.97500 7.69602 6.40368 + augment 216.16479 214.01749 214.65505 0.10511 -1.43355 -0.88708 + Kinetic 7202.81349 7172.71548 7186.67904 7.30692 -26.86745 -16.59317 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 580( 3) --------------------------------------- +--------------------------------------- Iteration 580( 4) --------------------------------------- +--------------------------------------- Iteration 580( 5) --------------------------------------- +--------------------------------------- Iteration 580( 6) --------------------------------------- +--------------------------------------- Iteration 580( 7) --------------------------------------- +--------------------------------------- Iteration 580( 8) --------------------------------------- +--------------------------------------- Iteration 580( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.27002 -4529.00666 -4733.85141 346.67913 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582( 7) --------------------------------------- +--------------------------------------- Iteration 582( 8) --------------------------------------- +--------------------------------------- Iteration 582( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.55826 -4481.51888 -4795.10021 335.62784 241.85049 -31.78908 + Hartree 3114.17194 3321.25254 3105.82304 234.39147 95.70679 -94.70752 + E(xc) -1796.77512 -1797.36631 -1797.41003 -0.14311 -0.08595 0.17318 + Local -3946.07714 -4559.43487 -4044.71667 -571.82140 -322.22230 129.61183 + n-local -426.21203 -404.59567 -411.90537 4.74979 9.52435 5.00170 + augment 216.26281 213.57801 215.43308 0.19701 -1.63743 -0.90736 + Kinetic 7204.52198 7164.13135 7198.01153 9.27510 -29.56022 -17.64802 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.27586281 eV + + energy without entropy= -554.27586281 energy(sigma->0) = -554.27586281 +--------------------------------------- Iteration 583( 1) --------------------------------------- +--------------------------------------- Iteration 583( 2) --------------------------------------- +--------------------------------------- Iteration 583( 3) --------------------------------------- +--------------------------------------- Iteration 583( 4) --------------------------------------- +--------------------------------------- Iteration 583( 5) --------------------------------------- +--------------------------------------- Iteration 583( 6) --------------------------------------- +--------------------------------------- Iteration 583( 7) --------------------------------------- +--------------------------------------- Iteration 583( 8) --------------------------------------- +--------------------------------------- Iteration 583( 9) --------------------------------------- + FORCE 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--------------------------------------- +--------------------------------------- Iteration 584( 3) --------------------------------------- +--------------------------------------- Iteration 584( 4) --------------------------------------- +--------------------------------------- Iteration 584( 5) --------------------------------------- +--------------------------------------- Iteration 584( 6) --------------------------------------- +--------------------------------------- Iteration 584( 7) --------------------------------------- +--------------------------------------- Iteration 584( 8) --------------------------------------- +--------------------------------------- Iteration 584( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.41957 -4443.62729 -4864.04330 316.70819 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586( 7) --------------------------------------- +--------------------------------------- Iteration 586( 8) --------------------------------------- +--------------------------------------- Iteration 586( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.38347 -4424.15832 -4926.34204 289.19220 288.52182 -35.12173 + Hartree 3103.27304 3320.82170 3050.23551 211.28298 135.75799 -99.31991 + E(xc) -1796.21460 -1796.60347 -1796.81048 -0.21046 -0.04086 0.18874 + Local -3938.09304 -4609.83328 -3867.95330 -503.96497 -408.65684 138.31263 + n-local -422.99283 -401.14693 -413.23830 4.32001 9.24595 4.91489 + augment 215.61748 212.47969 215.38517 0.38228 -1.73528 -1.10396 + Kinetic 7202.94351 7151.76990 7204.65013 12.13231 -30.63857 -21.07551 + Fock 0.00000 0.00000 0.00000 0.00000 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589( 4) --------------------------------------- +--------------------------------------- Iteration 589( 5) --------------------------------------- +--------------------------------------- Iteration 589( 6) --------------------------------------- +--------------------------------------- Iteration 589( 7) --------------------------------------- +--------------------------------------- Iteration 589( 8) --------------------------------------- +--------------------------------------- Iteration 589( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.23551 -4429.05365 -4974.38581 246.63035 321.82912 14.12113 + Hartree 3094.84209 3309.34965 3008.26773 193.09200 161.41581 -90.31083 + E(xc) -1795.31925 -1795.53322 -1795.95887 -0.18122 -0.00846 0.01502 + Local -3918.16986 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590( 6) --------------------------------------- +--------------------------------------- Iteration 590( 7) --------------------------------------- +--------------------------------------- Iteration 590( 8) --------------------------------------- +--------------------------------------- Iteration 590( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.76527 -4437.32563 -4972.91561 236.97566 332.96372 41.75974 + Hartree 3087.66451 3302.71944 3003.70305 187.61948 168.36420 -82.43254 + E(xc) -1795.05691 -1795.25731 -1795.73763 -0.17912 -0.00342 -0.06950 + Local -3899.65861 -4578.06072 -3773.65349 -429.66299 -485.98335 51.95431 + n-local -422.36981 -402.18331 -412.52428 2.22939 9.63564 10.55410 + augment 215.26771 211.85512 215.03194 0.51345 -1.83579 -1.61259 + Kinetic 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592( 1) --------------------------------------- +--------------------------------------- Iteration 592( 2) --------------------------------------- +--------------------------------------- Iteration 592( 3) --------------------------------------- +--------------------------------------- Iteration 592( 4) --------------------------------------- +--------------------------------------- Iteration 592( 5) --------------------------------------- +--------------------------------------- Iteration 592( 6) --------------------------------------- +--------------------------------------- Iteration 592( 7) --------------------------------------- +--------------------------------------- Iteration 592( 8) --------------------------------------- +--------------------------------------- Iteration 592( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 594( 5) --------------------------------------- +--------------------------------------- Iteration 594( 6) --------------------------------------- +--------------------------------------- Iteration 594( 7) --------------------------------------- +--------------------------------------- Iteration 594( 8) --------------------------------------- +--------------------------------------- Iteration 594( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.09296 -4485.60221 -4914.96447 241.11353 378.38672 146.89817 + Hartree 3044.44729 3264.26628 3033.83132 171.71606 193.07354 -35.11856 + E(xc) -1794.46590 -1794.68900 -1795.12897 -0.29478 -0.03993 -0.19457 + Local -3798.98202 -4492.87411 -3856.48291 -413.96312 -554.55414 -94.50457 + n-local -423.22495 -402.11474 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--------------------------------------- +--------------------------------------- Iteration 597( 3) --------------------------------------- +--------------------------------------- Iteration 597( 4) --------------------------------------- +--------------------------------------- Iteration 597( 5) --------------------------------------- +--------------------------------------- Iteration 597( 6) --------------------------------------- +--------------------------------------- Iteration 597( 7) --------------------------------------- +--------------------------------------- Iteration 597( 8) --------------------------------------- +--------------------------------------- Iteration 597( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.89217 -4513.54044 -4867.73284 283.65134 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--------------------------------------- +--------------------------------------- Iteration 599( 8) --------------------------------------- +--------------------------------------- Iteration 599( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5006.15345 -4518.61227 -4842.65680 319.86481 399.59187 125.85368 + Hartree 3025.29303 3258.07424 3075.74127 193.58216 221.73329 -12.00935 + E(xc) -1794.53215 -1794.80464 -1795.04751 -0.33673 0.04964 -0.02094 + Local -3756.91831 -4457.58594 -3966.47997 -509.61207 -606.20634 -102.08985 + n-local -423.54963 -403.35325 -411.23154 8.72856 8.58569 10.65215 + augment 215.20055 212.15074 214.49903 -0.45853 -1.67969 -1.55341 + Kinetic 7196.10770 7148.48739 7190.87506 -1.29199 -29.20314 -24.46584 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 601( 3) --------------------------------------- +--------------------------------------- Iteration 601( 4) --------------------------------------- +--------------------------------------- Iteration 601( 5) --------------------------------------- +--------------------------------------- Iteration 601( 6) --------------------------------------- +--------------------------------------- Iteration 601( 7) --------------------------------------- +--------------------------------------- Iteration 601( 8) --------------------------------------- +--------------------------------------- Iteration 601( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.47945 -4516.92470 -4823.16694 355.79571 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+--------------------------------------- Iteration 602( 5) --------------------------------------- +--------------------------------------- Iteration 602( 6) --------------------------------------- +--------------------------------------- Iteration 602( 7) --------------------------------------- +--------------------------------------- Iteration 602( 8) --------------------------------------- +--------------------------------------- Iteration 602( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.86939 -4516.24301 -4815.23015 371.75245 385.10002 37.86645 + Hartree 3043.67163 3289.14785 3082.11056 225.56925 228.54338 -25.29328 + E(xc) -1795.51861 -1795.78434 -1795.99915 -0.26961 0.13181 0.21964 + Local -3800.16836 -4494.54711 -3998.99179 -592.29176 -602.41593 -10.25020 + 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603( 7) --------------------------------------- +--------------------------------------- Iteration 603( 8) --------------------------------------- +--------------------------------------- Iteration 603( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.35197 -4516.48366 -4808.25072 384.97850 377.12535 12.84128 + Hartree 3051.36867 3299.42294 3084.52053 234.77223 226.93520 -28.44752 + E(xc) -1795.91429 -1796.13535 -1796.36088 -0.24740 0.14426 0.30172 + Local -3820.99742 -4505.84287 -4008.38067 -614.36104 -594.11045 14.94812 + n-local -421.10416 -405.25725 -409.97622 9.29340 5.82112 1.97660 + augment 215.12030 212.94958 214.54114 -0.68594 -1.37064 -0.81670 + Kinetic 7197.22197 7162.57219 7193.68453 -5.16079 -24.90131 -16.37227 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 607( 8) --------------------------------------- +--------------------------------------- Iteration 607( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.52265 -4509.34986 -4786.32663 399.27145 349.09564 13.10585 + Hartree 3066.54344 3321.46430 3109.02485 246.79948 203.91205 -16.81419 + E(xc) -1797.26959 -1797.39487 -1797.52627 -0.14564 0.04178 0.31684 + Local -3870.31672 -4536.44932 -4057.13097 -639.85869 -544.35966 1.41149 + n-local -419.82440 -407.27081 -411.77798 8.32635 7.11683 1.01153 + augment 215.54776 213.70011 215.04500 -0.71306 -1.37592 -0.62307 + Kinetic 7201.10527 7170.37286 7197.45783 -6.93359 -23.59888 -13.50634 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 609( 3) --------------------------------------- +--------------------------------------- Iteration 609( 4) --------------------------------------- +--------------------------------------- Iteration 609( 5) --------------------------------------- +--------------------------------------- Iteration 609( 6) --------------------------------------- +--------------------------------------- Iteration 609( 7) --------------------------------------- +--------------------------------------- Iteration 609( 8) --------------------------------------- +--------------------------------------- Iteration 609( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.28472 -4483.77569 -4775.05508 383.42465 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611( 7) --------------------------------------- +--------------------------------------- Iteration 611( 8) --------------------------------------- +--------------------------------------- Iteration 611( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.98769 -4450.45025 -4760.09320 355.65237 358.10418 118.32905 + Hartree 3048.19407 3333.44903 3136.30772 215.56852 185.21313 18.85939 + E(xc) -1798.31189 -1798.67328 -1798.55186 -0.06200 -0.12778 0.13872 + Local -3801.25582 -4602.94224 -4111.33880 -565.11966 -531.43770 -131.78699 + n-local -422.28419 -403.26082 -411.68496 6.92576 10.52713 5.84420 + augment 216.14639 213.77169 215.22430 -0.70255 -1.59279 -0.91892 + Kinetic 7210.33961 7172.97625 7200.05657 -8.71854 -24.64170 -17.46850 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 613( 3) --------------------------------------- +--------------------------------------- Iteration 613( 4) --------------------------------------- +--------------------------------------- Iteration 613( 5) --------------------------------------- +--------------------------------------- Iteration 613( 6) --------------------------------------- +--------------------------------------- Iteration 613( 7) --------------------------------------- +--------------------------------------- Iteration 613( 8) --------------------------------------- +--------------------------------------- Iteration 613( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.13027 -4431.30136 -4738.31851 323.14816 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--------------------------------------- +--------------------------------------- Iteration 615( 8) --------------------------------------- +--------------------------------------- Iteration 615( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5084.00449 -4444.50954 -4706.95372 295.98512 386.62375 157.92867 + Hartree 3016.36898 3311.05545 3142.52873 164.97901 175.77638 23.90620 + E(xc) -1797.66337 -1798.34373 -1798.20858 -0.04887 -0.30582 0.03684 + Local -3674.60996 -4584.22298 -4164.95537 -454.44657 -545.58008 -172.28567 + n-local -428.95768 -402.12706 -409.25943 6.84763 14.16580 8.40623 + augment 216.60726 213.81901 214.89739 -0.77979 -1.75048 -1.11724 + Kinetic 7213.18079 7171.98325 7192.17264 -10.43136 -25.17799 -20.25022 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 617( 3) --------------------------------------- +--------------------------------------- Iteration 617( 4) --------------------------------------- +--------------------------------------- Iteration 617( 5) --------------------------------------- +--------------------------------------- Iteration 617( 6) --------------------------------------- +--------------------------------------- Iteration 617( 7) --------------------------------------- +--------------------------------------- Iteration 617( 8) --------------------------------------- +--------------------------------------- Iteration 617( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.45822 -4495.46124 -4672.42506 279.66161 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Iteration 619( 7) --------------------------------------- +--------------------------------------- Iteration 619( 8) --------------------------------------- +--------------------------------------- Iteration 619( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.36347 -4574.61385 -4650.22638 274.29435 346.10204 115.55253 + Hartree 3005.78166 3237.15415 3160.47229 128.54342 152.53893 14.33674 + E(xc) -1796.99480 -1797.37194 -1797.54120 -0.10408 -0.31199 0.15026 + Local -3666.61251 -4386.17158 -4234.40343 -393.60189 -482.91089 -125.85704 + n-local -427.24837 -407.24433 -406.00967 8.92319 13.06348 5.44142 + augment 216.38424 214.03438 214.37098 -1.03143 -1.54312 -0.82798 + Kinetic 7210.74188 7172.67008 7183.88109 -13.81220 -21.97714 -16.56576 + Fock 0.00000 0.00000 0.00000 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Iteration 620( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.55430 -4618.24500 -4646.94000 275.00077 321.27085 102.20772 + Hartree 3004.59660 3212.80363 3165.73451 122.33419 143.61378 12.98879 + E(xc) -1796.73952 -1796.99197 -1797.18126 -0.12829 -0.27997 0.18792 + Local -3681.21122 -4319.83848 -4243.35956 -387.15197 -450.55019 -113.12769 + n-local -426.02545 -408.81114 -406.61233 9.65714 11.88715 4.33424 + augment 216.28541 214.11551 214.34813 -1.11801 -1.43341 -0.69952 + Kinetic 7208.61942 7172.28272 7181.69806 -14.89172 -20.60569 -14.78308 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.74374 12.08808 24.46037 3.70211 3.90253 -8.89164 + in kB 34.91556 21.37700 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--------------------------------------- +--------------------------------------- Iteration 621( 2) --------------------------------------- +--------------------------------------- Iteration 621( 3) --------------------------------------- +--------------------------------------- Iteration 621( 4) --------------------------------------- +--------------------------------------- Iteration 621( 5) --------------------------------------- +--------------------------------------- Iteration 621( 6) --------------------------------------- +--------------------------------------- Iteration 621( 7) --------------------------------------- +--------------------------------------- Iteration 621( 8) --------------------------------------- +--------------------------------------- Iteration 621( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 622( 3) --------------------------------------- +--------------------------------------- Iteration 622( 4) --------------------------------------- +--------------------------------------- Iteration 622( 5) --------------------------------------- +--------------------------------------- Iteration 622( 6) --------------------------------------- +--------------------------------------- Iteration 622( 7) --------------------------------------- +--------------------------------------- Iteration 622( 8) --------------------------------------- +--------------------------------------- Iteration 622( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5024.95523 -4697.82679 -4653.79816 280.55767 260.76617 79.37752 + Hartree 3000.50310 3166.45173 3172.75900 112.44534 123.77791 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--------------------------------------- +--------------------------------------- Iteration 626( 3) --------------------------------------- +--------------------------------------- Iteration 626( 4) --------------------------------------- +--------------------------------------- Iteration 626( 5) --------------------------------------- +--------------------------------------- Iteration 626( 6) --------------------------------------- +--------------------------------------- Iteration 626( 7) --------------------------------------- +--------------------------------------- Iteration 626( 8) --------------------------------------- +--------------------------------------- Iteration 626( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.37572 -4775.87220 -4674.11786 281.71357 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--------------------------------------- +--------------------------------------- Iteration 628( 8) --------------------------------------- +--------------------------------------- Iteration 628( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.69940 -4777.98200 -4668.49866 263.92509 119.55552 35.93624 + Hartree 2963.35153 3103.17783 3167.25428 88.58447 76.22785 -15.57386 + E(xc) -1793.87522 -1794.10472 -1794.13980 -0.24064 0.07611 0.20407 + Local -3647.34162 -4052.84099 -4226.45190 -339.41488 -194.02490 -23.24792 + n-local -423.17576 -410.43482 -408.15819 12.05180 1.49229 2.02434 + augment 215.39726 213.39665 213.43526 -1.29375 -0.59011 -0.13865 + Kinetic 7195.71710 7162.94324 7165.45224 -17.07528 -12.02783 -5.07922 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 630( 3) --------------------------------------- +--------------------------------------- Iteration 630( 4) --------------------------------------- +--------------------------------------- Iteration 630( 5) --------------------------------------- +--------------------------------------- Iteration 630( 6) --------------------------------------- +--------------------------------------- Iteration 630( 7) --------------------------------------- +--------------------------------------- Iteration 630( 8) --------------------------------------- +--------------------------------------- Iteration 630( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.89805 -4770.49141 -4653.94625 234.75571 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+--------------------------------------- Iteration 634( 3) --------------------------------------- +--------------------------------------- Iteration 634( 4) --------------------------------------- +--------------------------------------- Iteration 634( 5) --------------------------------------- +--------------------------------------- Iteration 634( 6) --------------------------------------- +--------------------------------------- Iteration 634( 7) --------------------------------------- +--------------------------------------- Iteration 634( 8) --------------------------------------- +--------------------------------------- Iteration 634( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.41524 -4762.28763 -4632.32904 168.57359 175.57984 21.47331 + Hartree 2937.17233 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--------------------------------------- +--------------------------------------- Iteration 635( 6) --------------------------------------- +--------------------------------------- Iteration 635( 7) --------------------------------------- +--------------------------------------- Iteration 635( 8) --------------------------------------- +--------------------------------------- Iteration 635( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.70279 -4761.99724 -4631.80123 155.41705 192.11012 20.10330 + Hartree 2936.92564 3083.75268 3169.79781 66.57154 86.40293 -58.77430 + E(xc) -1792.64783 -1793.18903 -1793.19685 -0.12406 0.15742 -0.05675 + Local -3531.33793 -4044.06142 -4261.14910 -220.66459 -268.49480 42.27456 + n-local -430.28337 -407.99644 -406.86562 5.76612 4.77001 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--------------------------------------- +--------------------------------------- Iteration 636( 8) --------------------------------------- +--------------------------------------- Iteration 636( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5141.34372 -4760.74871 -4632.20810 145.10960 208.53285 17.63922 + Hartree 2937.68514 3083.22483 3176.88529 65.70984 89.19673 -64.07004 + E(xc) -1792.86549 -1793.34865 -1793.31427 -0.12822 0.17779 -0.09568 + Local -3539.10190 -4044.05440 -4268.54124 -210.81707 -285.65243 50.92935 + n-local -429.83474 -408.14296 -407.99813 5.26912 5.48416 7.84420 + augment 216.08615 212.83816 213.32561 -0.24628 -1.59908 -0.65193 + Kinetic 7199.97093 7151.75374 7160.85192 0.15826 -31.49777 -9.06889 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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+--------------------------------------- Iteration 638( 3) --------------------------------------- +--------------------------------------- Iteration 638( 4) --------------------------------------- +--------------------------------------- Iteration 638( 5) --------------------------------------- +--------------------------------------- Iteration 638( 6) --------------------------------------- +--------------------------------------- Iteration 638( 7) --------------------------------------- +--------------------------------------- Iteration 638( 8) --------------------------------------- +--------------------------------------- Iteration 638( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.79418 -4752.73005 -4632.19513 135.33482 241.01977 7.54016 + Hartree 2941.66316 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--------------------------------------- +--------------------------------------- Iteration 639( 6) --------------------------------------- +--------------------------------------- Iteration 639( 7) --------------------------------------- +--------------------------------------- Iteration 639( 8) --------------------------------------- +--------------------------------------- Iteration 639( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.02872 -4746.14741 -4630.58478 136.45373 257.34486 -0.55801 + Hartree 2944.10081 3091.94913 3203.65677 67.72707 99.25676 -77.19213 + E(xc) -1794.04665 -1794.37161 -1794.17674 -0.17622 0.25236 -0.12135 + Local -3573.20972 -4064.95512 -4299.32784 -206.00510 -338.94215 83.18761 + n-local -427.35704 -408.20090 -411.21901 5.13371 6.86818 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--------------------------------------- +--------------------------------------- Iteration 640( 8) --------------------------------------- +--------------------------------------- Iteration 640( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.49160 -4738.98289 -4627.15358 141.14592 274.06333 -10.61842 + Hartree 2946.30436 3096.22845 3212.60261 69.27952 104.00196 -80.58564 + E(xc) -1794.45091 -1794.77312 -1794.49020 -0.20625 0.27428 -0.10182 + Local -3580.63622 -4075.38006 -4312.54295 -211.89766 -358.90581 96.42957 + n-local -427.27095 -407.77220 -412.08583 5.63313 7.31961 7.58439 + augment 216.59733 213.14629 214.23374 -0.07077 -2.20003 -0.74980 + Kinetic 7207.23622 7152.98830 7171.11671 4.40669 -43.16421 -10.97281 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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642( 2) --------------------------------------- +--------------------------------------- Iteration 642( 3) --------------------------------------- +--------------------------------------- Iteration 642( 4) --------------------------------------- +--------------------------------------- Iteration 642( 5) --------------------------------------- +--------------------------------------- Iteration 642( 6) --------------------------------------- +--------------------------------------- Iteration 642( 7) --------------------------------------- +--------------------------------------- Iteration 642( 8) --------------------------------------- +--------------------------------------- Iteration 642( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.16883 -4728.40449 -4611.64995 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--------------------------------------- +--------------------------------------- Iteration 646( 3) --------------------------------------- +--------------------------------------- Iteration 646( 4) --------------------------------------- +--------------------------------------- Iteration 646( 5) --------------------------------------- +--------------------------------------- Iteration 646( 6) --------------------------------------- +--------------------------------------- Iteration 646( 7) --------------------------------------- +--------------------------------------- Iteration 646( 8) --------------------------------------- +--------------------------------------- Iteration 646( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5122.81474 -4753.73740 -4547.88077 173.94559 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648( 7) --------------------------------------- +--------------------------------------- Iteration 648( 8) --------------------------------------- +--------------------------------------- Iteration 648( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.06631 -4791.20117 -4524.68307 167.41542 364.98800 -59.09317 + Hartree 2953.24810 3074.37101 3265.43480 73.15978 151.64100 -59.60417 + E(xc) -1795.68520 -1796.38142 -1795.73798 -0.15777 0.36031 0.19673 + Local -3570.38616 -4003.04764 -4465.73729 -236.41752 -496.54577 117.44291 + n-local -429.39129 -407.25035 -410.49837 6.55098 9.07304 0.82005 + augment 216.90530 214.03329 214.41765 -0.38880 -2.54280 -0.49222 + Kinetic 7211.15887 7165.50695 7172.66313 -0.92783 -47.92938 -8.99457 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 656( 8) --------------------------------------- +--------------------------------------- Iteration 656( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.26084 -4859.89371 -4564.95289 191.03322 317.68562 153.83380 + Hartree 2922.66296 3080.35880 3194.99148 89.35148 138.74409 50.03971 + E(xc) -1794.10647 -1794.33912 -1793.84236 -0.15896 0.10054 0.09081 + Local -3552.67754 -3953.16464 -4347.77131 -274.94734 -441.01513 -198.30041 + n-local -422.11238 -412.55212 -407.62096 7.47104 9.26515 6.46449 + augment 215.46195 214.12950 212.65762 -0.52729 -2.00228 -0.79528 + Kinetic 7197.70851 7175.34903 7152.80246 -3.52215 -35.52206 -12.75965 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 658( 3) --------------------------------------- +--------------------------------------- Iteration 658( 4) --------------------------------------- +--------------------------------------- Iteration 658( 5) --------------------------------------- +--------------------------------------- Iteration 658( 6) --------------------------------------- +--------------------------------------- Iteration 658( 7) --------------------------------------- +--------------------------------------- Iteration 658( 8) --------------------------------------- +--------------------------------------- Iteration 658( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5129.67238 -4833.76738 -4577.01110 216.63258 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--------------------------------------- +--------------------------------------- Iteration 664( 8) --------------------------------------- +--------------------------------------- Iteration 664( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.39974 -4637.72300 -4695.27897 276.07926 366.09208 230.49022 + Hartree 2894.44689 3211.68989 3124.53122 92.48609 176.52856 102.86050 + E(xc) -1793.66232 -1793.96085 -1793.75329 -0.24091 0.08549 0.27487 + Local -3469.89933 -4296.99650 -4153.03924 -351.78108 -526.87232 -330.01823 + n-local -424.97412 -410.12849 -408.66521 12.83016 9.23273 4.59510 + augment 215.50846 213.49312 213.02474 -1.42310 -1.95991 -0.57353 + Kinetic 7197.27336 7165.99233 7159.70512 -18.41538 -34.05513 -12.04308 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 666( 3) --------------------------------------- +--------------------------------------- Iteration 666( 4) --------------------------------------- +--------------------------------------- Iteration 666( 5) --------------------------------------- +--------------------------------------- Iteration 666( 6) --------------------------------------- +--------------------------------------- Iteration 666( 7) --------------------------------------- +--------------------------------------- Iteration 666( 8) --------------------------------------- +--------------------------------------- Iteration 666( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.03566 -4557.95724 -4758.91946 285.40805 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--------------------------------------- +--------------------------------------- Iteration 668( 8) --------------------------------------- +--------------------------------------- Iteration 668( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5121.82987 -4485.54783 -4811.21238 288.55949 378.74728 197.02632 + Hartree 2908.28626 3294.00229 3103.73448 119.36133 178.90542 81.92318 + E(xc) -1795.05345 -1795.14999 -1794.80902 -0.12614 -0.01264 0.17884 + Local -3524.25364 -4524.12851 -4026.39268 -392.31290 -538.63988 -277.62811 + n-local -420.52787 -406.16618 -414.28090 11.01011 11.28234 5.24162 + augment 215.60819 213.14267 213.94584 -1.44706 -2.25955 -0.48217 + Kinetic 7203.16599 7161.76716 7174.22579 -19.20802 -38.31092 -9.06340 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 670( 3) --------------------------------------- +--------------------------------------- Iteration 670( 4) --------------------------------------- +--------------------------------------- Iteration 670( 5) --------------------------------------- +--------------------------------------- Iteration 670( 6) --------------------------------------- +--------------------------------------- Iteration 670( 7) --------------------------------------- +--------------------------------------- Iteration 670( 8) --------------------------------------- +--------------------------------------- Iteration 670( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.47319 -4429.09395 -4844.15684 279.21344 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--------------------------------------- +--------------------------------------- Iteration 672( 8) --------------------------------------- +--------------------------------------- Iteration 672( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.13019 -4392.04944 -4853.22097 251.22508 353.60669 125.80818 + Hartree 2925.62576 3358.27261 3080.86215 120.45488 166.17340 45.78753 + E(xc) -1795.87418 -1795.96475 -1795.69315 -0.11639 0.00347 0.23074 + Local -3553.14393 -4680.45698 -3961.09637 -361.41727 -501.32583 -172.60815 + n-local -420.87829 -403.90452 -415.40778 8.68885 10.72909 3.36318 + augment 215.93226 213.08691 214.44991 -0.98026 -2.30619 -0.40515 + Kinetic 7207.59497 7160.55418 7181.01537 -12.12820 -39.39466 -7.90611 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 674( 3) --------------------------------------- +--------------------------------------- Iteration 674( 4) --------------------------------------- +--------------------------------------- Iteration 674( 5) --------------------------------------- +--------------------------------------- Iteration 674( 6) --------------------------------------- +--------------------------------------- Iteration 674( 7) --------------------------------------- +--------------------------------------- Iteration 674( 8) --------------------------------------- +--------------------------------------- Iteration 674( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.28684 -4371.45419 -4840.56064 206.65276 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680( 7) --------------------------------------- +--------------------------------------- Iteration 680( 8) --------------------------------------- +--------------------------------------- Iteration 680( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.12257 -4401.31557 -4754.59986 76.00623 289.89130 127.62367 + Hartree 2925.82867 3369.50683 3117.62899 23.13450 143.42825 16.97575 + E(xc) -1796.56950 -1797.01347 -1797.02396 -0.20478 0.05601 0.37818 + Local -3517.58982 -4687.65561 -4090.95118 -95.04451 -419.00347 -138.21939 + n-local -426.25428 -404.60036 -410.34200 5.59357 7.56860 4.31687 + augment 216.22311 213.73771 214.67737 -0.47331 -1.66420 -1.03849 + Kinetic 7203.60411 7170.62919 7187.20708 -4.29398 -29.73125 -18.74557 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 682( 3) --------------------------------------- +--------------------------------------- Iteration 682( 4) --------------------------------------- +--------------------------------------- Iteration 682( 5) --------------------------------------- +--------------------------------------- Iteration 682( 6) --------------------------------------- +--------------------------------------- Iteration 682( 7) --------------------------------------- +--------------------------------------- Iteration 682( 8) --------------------------------------- +--------------------------------------- Iteration 682( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.43929 -4447.22185 -4752.02890 60.95845 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+--------------------------------------- Iteration 686( 3) --------------------------------------- +--------------------------------------- Iteration 686( 4) --------------------------------------- +--------------------------------------- Iteration 686( 5) --------------------------------------- +--------------------------------------- Iteration 686( 6) --------------------------------------- +--------------------------------------- Iteration 686( 7) --------------------------------------- +--------------------------------------- Iteration 686( 8) --------------------------------------- +--------------------------------------- Iteration 686( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.11481 -4526.76115 -4843.21723 79.79290 226.03815 229.28057 + Hartree 2997.57853 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--------------------------------------- +--------------------------------------- Iteration 687( 6) --------------------------------------- +--------------------------------------- Iteration 687( 7) --------------------------------------- +--------------------------------------- Iteration 687( 8) --------------------------------------- +--------------------------------------- Iteration 687( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.07958 -4530.73639 -4876.52792 87.53713 220.87354 236.42323 + Hartree 3012.07850 3352.79162 3056.51624 14.11537 88.83722 25.62367 + E(xc) -1796.68439 -1796.29556 -1796.72654 -0.31352 0.13261 0.14241 + Local -3837.51964 -4556.38709 -3915.27635 -93.93098 -296.72545 -244.43282 + n-local -411.31206 -414.77280 -412.97226 7.69861 6.41022 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--------------------------------------- +--------------------------------------- Iteration 688( 8) --------------------------------------- +--------------------------------------- Iteration 688( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4863.61952 -4527.20695 -4908.30737 93.07943 219.60216 238.40324 + Hartree 3024.53192 3349.00171 3050.20652 11.47042 83.76328 24.67212 + E(xc) -1796.63902 -1796.28568 -1796.61253 -0.35239 0.14527 0.13738 + Local -3877.57067 -4554.70964 -3880.49398 -95.98985 -289.91562 -244.79807 + n-local -410.09300 -413.83362 -414.73136 8.57802 6.44684 13.23779 + augment 213.99843 214.30382 215.19608 -0.70809 -1.56474 -2.07513 + Kinetic 7178.77379 7180.18948 7199.19725 -6.25674 -28.62396 -33.61710 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 690( 3) --------------------------------------- +--------------------------------------- Iteration 690( 4) --------------------------------------- +--------------------------------------- Iteration 690( 5) --------------------------------------- +--------------------------------------- Iteration 690( 6) --------------------------------------- +--------------------------------------- Iteration 690( 7) --------------------------------------- +--------------------------------------- Iteration 690( 8) --------------------------------------- +--------------------------------------- Iteration 690( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4833.50064 -4505.15405 -4955.12092 91.85561 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--------------------------------------- +--------------------------------------- Iteration 694( 3) --------------------------------------- +--------------------------------------- Iteration 694( 4) --------------------------------------- +--------------------------------------- Iteration 694( 5) --------------------------------------- +--------------------------------------- Iteration 694( 6) --------------------------------------- +--------------------------------------- Iteration 694( 7) --------------------------------------- +--------------------------------------- Iteration 694( 8) --------------------------------------- +--------------------------------------- Iteration 694( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.28704 -4472.45176 -4930.80681 54.51562 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--------------------------------------- +--------------------------------------- Iteration 696( 8) --------------------------------------- +--------------------------------------- Iteration 696( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.44169 -4480.36123 -4866.92104 51.31871 229.19097 128.96876 + Hartree 3068.36910 3286.88793 3113.28252 18.50981 80.01569 17.11537 + E(xc) -1796.36498 -1797.21820 -1797.07175 -0.20094 0.11510 0.61872 + Local -3890.54048 -4522.37246 -3991.33434 -70.93417 -294.89651 -140.24807 + n-local -421.64333 -401.63076 -415.57676 4.20251 7.86050 2.11409 + augment 214.84386 213.37598 215.78227 -0.20572 -1.75693 -1.26956 + Kinetic 7184.64757 7168.31781 7209.13132 1.24308 -32.27700 -26.24383 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 698( 3) --------------------------------------- +--------------------------------------- Iteration 698( 4) --------------------------------------- +--------------------------------------- Iteration 698( 5) --------------------------------------- +--------------------------------------- Iteration 698( 6) --------------------------------------- +--------------------------------------- Iteration 698( 7) --------------------------------------- +--------------------------------------- Iteration 698( 8) --------------------------------------- +--------------------------------------- Iteration 698( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.30446 -4500.03747 -4797.89226 71.26404 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--------------------------------------- +--------------------------------------- Iteration 702( 3) --------------------------------------- +--------------------------------------- Iteration 702( 4) --------------------------------------- +--------------------------------------- Iteration 702( 5) --------------------------------------- +--------------------------------------- Iteration 702( 6) --------------------------------------- +--------------------------------------- Iteration 702( 7) --------------------------------------- +--------------------------------------- Iteration 702( 8) --------------------------------------- +--------------------------------------- Iteration 702( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.48717 -4562.31624 -4724.38472 147.78519 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--------------------------------------- +--------------------------------------- Iteration 704( 8) --------------------------------------- +--------------------------------------- Iteration 704( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.53487 -4595.86462 -4724.16599 183.42042 257.24076 102.75840 + Hartree 3071.25026 3287.99511 3138.42076 107.04554 85.41816 -41.70669 + E(xc) -1796.62166 -1796.88159 -1797.24295 -0.26693 -0.11172 0.19665 + Local -3906.17039 -4416.28438 -4146.58448 -289.47802 -327.20400 -48.91125 + n-local -419.61083 -411.73384 -409.33497 6.48610 11.53541 8.39751 + augment 215.41090 214.07320 215.09159 -0.21642 -1.99458 -1.41060 + Kinetic 7193.57236 7172.53204 7196.21788 2.15508 -34.37582 -25.57589 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 706( 3) --------------------------------------- +--------------------------------------- Iteration 706( 4) --------------------------------------- +--------------------------------------- Iteration 706( 5) --------------------------------------- +--------------------------------------- Iteration 706( 6) --------------------------------------- +--------------------------------------- Iteration 706( 7) --------------------------------------- +--------------------------------------- Iteration 706( 8) --------------------------------------- +--------------------------------------- Iteration 706( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.49778 -4613.26115 -4738.30803 208.25673 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--------------------------------------- +--------------------------------------- Iteration 710( 3) --------------------------------------- +--------------------------------------- Iteration 710( 4) --------------------------------------- +--------------------------------------- Iteration 710( 5) --------------------------------------- +--------------------------------------- Iteration 710( 6) --------------------------------------- +--------------------------------------- Iteration 710( 7) --------------------------------------- +--------------------------------------- Iteration 710( 8) --------------------------------------- +--------------------------------------- Iteration 710( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.57762 -4576.56681 -4777.02860 212.39783 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712( 7) --------------------------------------- +--------------------------------------- Iteration 712( 8) --------------------------------------- +--------------------------------------- Iteration 712( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.20025 -4546.10589 -4794.99757 192.98440 253.56182 -44.94186 + Hartree 3025.71859 3265.66517 3127.78457 93.10360 103.27334 -100.97546 + E(xc) -1794.58469 -1795.19282 -1794.97351 -0.29962 -0.08768 0.32838 + Local -3796.67903 -4436.00122 -4073.11165 -281.12059 -343.45835 149.50845 + n-local -422.30986 -405.76016 -415.72825 7.70313 9.87460 2.52376 + augment 215.16256 213.19322 215.11833 -0.33428 -1.87407 -0.87154 + Kinetic 7187.39975 7157.26767 7191.41316 -0.73249 -32.22288 -19.26034 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 714( 3) --------------------------------------- +--------------------------------------- Iteration 714( 4) --------------------------------------- +--------------------------------------- Iteration 714( 5) --------------------------------------- +--------------------------------------- Iteration 714( 6) --------------------------------------- +--------------------------------------- Iteration 714( 7) --------------------------------------- +--------------------------------------- Iteration 714( 8) --------------------------------------- +--------------------------------------- Iteration 714( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.18378 -4525.06238 -4809.87573 167.09589 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--------------------------------------- +--------------------------------------- Iteration 716( 8) --------------------------------------- +--------------------------------------- Iteration 716( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.84502 -4519.02333 -4818.05853 145.45382 230.90673 -14.73028 + Hartree 3001.64043 3303.90216 3081.76038 84.49341 100.06478 -106.40721 + E(xc) -1793.86840 -1794.34024 -1794.33266 -0.12466 -0.06518 0.00704 + Local -3731.48819 -4506.14892 -3998.71711 -229.47795 -320.39397 128.82771 + n-local -423.29701 -406.96798 -413.54931 3.84920 8.77703 7.77237 + augment 215.13520 212.94799 214.72904 -0.07069 -1.67780 -1.10834 + Kinetic 7186.47711 7153.50617 7185.71178 0.59802 -29.02365 -19.69855 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 718( 3) --------------------------------------- +--------------------------------------- Iteration 718( 4) --------------------------------------- +--------------------------------------- Iteration 718( 5) --------------------------------------- +--------------------------------------- Iteration 718( 6) --------------------------------------- +--------------------------------------- Iteration 718( 7) --------------------------------------- +--------------------------------------- Iteration 718( 8) --------------------------------------- +--------------------------------------- Iteration 718( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.76102 -4530.57902 -4817.01183 137.58315 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+--------------------------------------- Iteration 719( 5) --------------------------------------- +--------------------------------------- Iteration 719( 6) --------------------------------------- +--------------------------------------- Iteration 719( 7) --------------------------------------- +--------------------------------------- Iteration 719( 8) --------------------------------------- +--------------------------------------- Iteration 719( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.78511 -4541.73547 -4813.39809 140.28721 232.49255 10.75360 + Hartree 2990.48109 3301.52081 3072.42390 76.52165 102.40604 -101.45079 + E(xc) -1793.50757 -1793.80763 -1793.92945 -0.17878 -0.11792 -0.10854 + Local -3714.43881 -4483.44493 -3990.71439 -216.70080 -323.97980 100.89864 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--------------------------------------- +--------------------------------------- Iteration 720( 8) --------------------------------------- +--------------------------------------- Iteration 720( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.96591 -4554.36748 -4808.68287 147.52113 233.08537 16.48574 + Hartree 2991.73124 3294.81254 3074.43954 77.49424 103.31450 -96.34979 + E(xc) -1793.53236 -1793.75533 -1793.92194 -0.20799 -0.13092 -0.10023 + Local -3720.85845 -4464.69117 -3996.54114 -224.82940 -325.31247 90.20432 + n-local -422.61743 -410.12132 -412.67659 4.80415 9.58045 10.03712 + augment 215.20813 213.01630 214.47949 -0.04163 -1.67712 -1.34081 + Kinetic 7187.23838 7151.86666 7180.41660 2.11276 -28.02115 -22.31423 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 722( 3) --------------------------------------- +--------------------------------------- Iteration 722( 4) --------------------------------------- +--------------------------------------- Iteration 722( 5) --------------------------------------- +--------------------------------------- Iteration 722( 6) --------------------------------------- +--------------------------------------- Iteration 722( 7) --------------------------------------- +--------------------------------------- Iteration 722( 8) --------------------------------------- +--------------------------------------- Iteration 722( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.65519 -4574.32579 -4800.58864 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0.208150 0.207373 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.15478176 eV + + energy without entropy= -555.15478176 energy(sigma->0) = -555.15478176 +--------------------------------------- Iteration 724( 1) --------------------------------------- +--------------------------------------- Iteration 724( 2) --------------------------------------- +--------------------------------------- Iteration 724( 3) --------------------------------------- +--------------------------------------- Iteration 724( 4) --------------------------------------- +--------------------------------------- Iteration 724( 5) --------------------------------------- +--------------------------------------- Iteration 724( 6) --------------------------------------- +--------------------------------------- Iteration 724( 7) --------------------------------------- +--------------------------------------- Iteration 724( 8) --------------------------------------- +--------------------------------------- Iteration 724( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.49594 -4572.50016 -4798.54298 218.28460 219.79620 33.54220 + Hartree 3023.03388 3281.78723 3079.23271 114.27655 98.32741 -61.26038 + E(xc) -1794.36056 -1794.42971 -1794.62482 -0.26518 -0.12992 0.05251 + Local -3789.10306 -4434.69567 -4008.91970 -331.68499 -307.07883 36.31018 + n-local -421.46156 -411.45310 -412.13717 6.75188 9.33136 7.54306 + augment 215.48512 213.32501 214.38726 -0.17891 -1.71379 -1.37866 + Kinetic 7193.87518 7156.14390 7179.80921 1.42123 -29.11802 -24.82132 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 727( 6) --------------------------------------- +--------------------------------------- Iteration 727( 7) --------------------------------------- +--------------------------------------- Iteration 727( 8) --------------------------------------- +--------------------------------------- Iteration 727( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.66152 -4517.81417 -4804.66250 304.64853 222.96001 36.38378 + Hartree 3049.29639 3314.97870 3068.34758 174.14260 93.31876 -42.60883 + E(xc) -1795.14806 -1795.46879 -1795.52710 -0.24317 -0.18373 0.16594 + Local -3819.47213 -4521.72034 -3990.33830 -476.27226 -303.27843 13.13995 + n-local -424.30654 -408.96721 -411.33366 7.71433 10.14716 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--------------------------------------- +--------------------------------------- Iteration 728( 8) --------------------------------------- +--------------------------------------- Iteration 728( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.73932 -4491.87193 -4807.57019 334.07211 231.03019 32.69409 + Hartree 3054.35020 3332.08691 3064.97517 196.39116 94.82817 -43.21692 + E(xc) -1795.40636 -1795.81802 -1795.83202 -0.22624 -0.21082 0.18216 + Local -3820.93600 -4564.33562 -3983.80039 -527.45538 -311.84906 17.19611 + n-local -425.25740 -408.03767 -410.88034 8.02965 10.69030 5.51735 + augment 216.06315 213.57400 214.45541 -0.52029 -1.81134 -1.37638 + Kinetic 7201.81552 7163.21027 7181.15651 -3.21842 -30.40805 -26.03151 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 730( 3) --------------------------------------- +--------------------------------------- Iteration 730( 4) --------------------------------------- +--------------------------------------- Iteration 730( 5) --------------------------------------- +--------------------------------------- Iteration 730( 6) --------------------------------------- +--------------------------------------- Iteration 730( 7) --------------------------------------- +--------------------------------------- Iteration 730( 8) --------------------------------------- +--------------------------------------- Iteration 730( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.65476 -4444.14394 -4813.94402 382.38623 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--------------------------------------- +--------------------------------------- Iteration 732( 8) --------------------------------------- +--------------------------------------- Iteration 732( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.59870 -4412.55192 -4821.80723 407.09815 270.47330 -12.34712 + Hartree 3060.04581 3388.45855 3060.51524 256.51526 120.90382 -82.15111 + E(xc) -1795.93836 -1796.47090 -1796.43846 -0.15051 -0.15803 0.15462 + Local -3817.52968 -4697.91082 -3966.51226 -660.32685 -376.81363 100.88941 + n-local -427.36258 -406.65652 -410.87095 8.21485 10.31529 5.59811 + augment 216.44763 213.78326 214.58429 -0.78663 -1.78186 -1.31346 + Kinetic 7206.29265 7165.81720 7181.97959 -7.71994 -30.10185 -25.02933 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.04748 -4403.69452 -4827.00277 409.98567 277.49029 -29.51592 + Hartree 3061.93245 3395.40013 3059.05505 259.71728 129.33636 -96.84891 + E(xc) -1795.96293 -1796.48390 -1796.47961 -0.13336 -0.12048 0.13392 + Local -3822.82912 -4713.09902 -3960.45407 -666.77661 -392.88926 132.62548 + n-local -427.52040 -406.97830 -410.82963 8.11917 9.70333 5.73567 + augment 216.49371 213.81699 214.58704 -0.80885 -1.74107 -1.27278 + Kinetic 7206.66867 7165.67593 7182.10291 -8.40295 -29.83342 -24.21699 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.50770 11.41013 17.75172 1.70035 -8.05424 -13.35953 + in kB 34.49814 20.17809 31.39279 3.00696 -14.24342 -23.62548 + external pressure = 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Iteration 734( 2) --------------------------------------- +--------------------------------------- Iteration 734( 3) --------------------------------------- +--------------------------------------- Iteration 734( 4) --------------------------------------- +--------------------------------------- Iteration 734( 5) --------------------------------------- +--------------------------------------- Iteration 734( 6) --------------------------------------- +--------------------------------------- Iteration 734( 7) --------------------------------------- +--------------------------------------- Iteration 734( 8) --------------------------------------- +--------------------------------------- Iteration 734( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.84756 -4399.17474 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--------------------------------------- +--------------------------------------- Iteration 735( 5) --------------------------------------- +--------------------------------------- Iteration 735( 6) --------------------------------------- +--------------------------------------- Iteration 735( 7) --------------------------------------- +--------------------------------------- Iteration 735( 8) --------------------------------------- +--------------------------------------- Iteration 735( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.43071 -4398.47295 -4841.20948 402.47483 286.66613 -66.44555 + Hartree 3070.23859 3400.56714 3050.54650 253.54919 142.38498 -123.58344 + E(xc) -1795.91196 -1796.39554 -1796.47184 -0.11530 -0.08098 0.11208 + Local -3845.77414 -4722.40452 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736( 6) --------------------------------------- +--------------------------------------- Iteration 736( 7) --------------------------------------- +--------------------------------------- Iteration 736( 8) --------------------------------------- +--------------------------------------- Iteration 736( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.38359 -4401.01709 -4850.25556 395.29424 288.67586 -84.69986 + Hartree 3076.29622 3400.11315 3042.64137 246.18493 145.90640 -133.78391 + E(xc) -1795.82895 -1796.28232 -1796.40522 -0.11989 -0.08332 0.12050 + Local -3861.95161 -4719.13257 -3922.07643 -639.53150 -422.12336 222.91493 + n-local -427.29000 -408.28715 -410.58392 8.15235 9.24547 4.93735 + augment 216.45415 213.84886 214.52411 -0.83037 -1.67253 -1.03830 + Kinetic 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.91688994 eV + + energy without entropy= -554.91688994 energy(sigma->0) = -554.91688994 +--------------------------------------- Iteration 737( 1) --------------------------------------- +--------------------------------------- Iteration 737( 2) --------------------------------------- +--------------------------------------- Iteration 737( 3) --------------------------------------- +--------------------------------------- Iteration 737( 4) --------------------------------------- +--------------------------------------- Iteration 737( 5) --------------------------------------- +--------------------------------------- Iteration 737( 6) --------------------------------------- +--------------------------------------- Iteration 737( 7) --------------------------------------- +--------------------------------------- Iteration 737( 8) --------------------------------------- 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Iteration 738( 1) --------------------------------------- +--------------------------------------- Iteration 738( 2) --------------------------------------- +--------------------------------------- Iteration 738( 3) --------------------------------------- +--------------------------------------- Iteration 738( 4) --------------------------------------- +--------------------------------------- Iteration 738( 5) --------------------------------------- +--------------------------------------- Iteration 738( 6) --------------------------------------- +--------------------------------------- Iteration 738( 7) --------------------------------------- +--------------------------------------- Iteration 738( 8) --------------------------------------- +--------------------------------------- Iteration 738( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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5) --------------------------------------- +--------------------------------------- Iteration 740( 6) --------------------------------------- +--------------------------------------- Iteration 740( 7) --------------------------------------- +--------------------------------------- Iteration 740( 8) --------------------------------------- +--------------------------------------- Iteration 740( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.62444 -4418.19067 -4885.33943 373.11349 279.55987 -139.10614 + Hartree 3096.04253 3403.76738 2995.45361 214.18190 141.86326 -153.63149 + E(xc) -1795.43575 -1795.68082 -1796.01469 -0.23231 -0.09502 0.23517 + Local -3914.42460 -4707.88699 -3838.57642 -583.58346 -410.59534 293.36122 + n-local -424.59447 -410.44244 -408.64105 10.21116 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--------------------------------------- +--------------------------------------- Iteration 741( 8) --------------------------------------- +--------------------------------------- Iteration 741( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.23058 -4417.78686 -4890.09421 370.81675 276.99476 -144.81492 + Hartree 3095.14186 3409.26071 2985.26888 209.46961 139.31959 -156.00030 + E(xc) -1795.36247 -1795.56108 -1795.91555 -0.26164 -0.07620 0.26065 + Local -3912.75479 -4714.85285 -3823.08052 -575.75826 -405.81365 301.22711 + n-local -423.73493 -410.46908 -408.03078 10.69688 9.28518 1.36477 + augment 215.85796 213.79247 214.10642 -0.89587 -1.63468 -0.62056 + Kinetic 7200.56167 7165.38620 7178.86654 -8.79279 -28.68356 -13.36660 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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743( 2) --------------------------------------- +--------------------------------------- Iteration 743( 3) --------------------------------------- +--------------------------------------- Iteration 743( 4) --------------------------------------- +--------------------------------------- Iteration 743( 5) --------------------------------------- +--------------------------------------- Iteration 743( 6) --------------------------------------- +--------------------------------------- Iteration 743( 7) --------------------------------------- +--------------------------------------- Iteration 743( 8) --------------------------------------- +--------------------------------------- Iteration 743( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4937.70663 -4409.13783 -4890.28496 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Iteration 745( 7) --------------------------------------- +--------------------------------------- Iteration 745( 8) --------------------------------------- +--------------------------------------- Iteration 745( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.87604 -4398.48382 -4875.84791 360.96760 305.90051 -121.50327 + Hartree 3061.44462 3429.16319 2979.76660 203.94876 143.36534 -160.68060 + E(xc) -1794.75868 -1795.03109 -1795.21012 -0.22986 -0.02644 0.20129 + Local -3824.78083 -4755.98787 -3830.67531 -558.42183 -435.72841 286.77926 + n-local -424.71658 -410.04842 -408.59589 10.08070 9.91952 3.22121 + augment 215.67144 213.79004 213.93010 -0.85396 -1.80554 -0.78293 + Kinetic 7196.37409 7166.63494 7173.53246 -8.53118 -32.36178 -15.64616 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 747( 3) --------------------------------------- +--------------------------------------- Iteration 747( 4) --------------------------------------- +--------------------------------------- Iteration 747( 5) --------------------------------------- +--------------------------------------- Iteration 747( 6) --------------------------------------- +--------------------------------------- Iteration 747( 7) --------------------------------------- +--------------------------------------- Iteration 747( 8) --------------------------------------- +--------------------------------------- Iteration 747( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.24604 -4397.99456 -4852.63311 356.54987 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--------------------------------------- +--------------------------------------- Iteration 751( 3) --------------------------------------- +--------------------------------------- Iteration 751( 4) --------------------------------------- +--------------------------------------- Iteration 751( 5) --------------------------------------- +--------------------------------------- Iteration 751( 6) --------------------------------------- +--------------------------------------- Iteration 751( 7) --------------------------------------- +--------------------------------------- Iteration 751( 8) --------------------------------------- +--------------------------------------- Iteration 751( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.48228 -4426.75178 -4847.35796 370.63624 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--------------------------------------- +--------------------------------------- Iteration 755( 3) --------------------------------------- +--------------------------------------- Iteration 755( 4) --------------------------------------- +--------------------------------------- Iteration 755( 5) --------------------------------------- +--------------------------------------- Iteration 755( 6) --------------------------------------- +--------------------------------------- Iteration 755( 7) --------------------------------------- +--------------------------------------- Iteration 755( 8) --------------------------------------- +--------------------------------------- Iteration 755( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.26666 -4423.41350 -4918.16827 391.68090 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--------------------------------------- +--------------------------------------- Iteration 759( 3) --------------------------------------- +--------------------------------------- Iteration 759( 4) --------------------------------------- +--------------------------------------- Iteration 759( 5) --------------------------------------- +--------------------------------------- Iteration 759( 6) --------------------------------------- +--------------------------------------- Iteration 759( 7) --------------------------------------- +--------------------------------------- Iteration 759( 8) --------------------------------------- +--------------------------------------- Iteration 759( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.49062 -4355.99716 -4930.10734 381.13847 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--------------------------------------- +--------------------------------------- Iteration 763( 3) --------------------------------------- +--------------------------------------- Iteration 763( 4) --------------------------------------- +--------------------------------------- Iteration 763( 5) --------------------------------------- +--------------------------------------- Iteration 763( 6) --------------------------------------- +--------------------------------------- Iteration 763( 7) --------------------------------------- +--------------------------------------- Iteration 763( 8) --------------------------------------- +--------------------------------------- Iteration 763( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.61124 -4329.93155 -4820.61982 375.76320 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765( 7) --------------------------------------- +--------------------------------------- Iteration 765( 8) --------------------------------------- +--------------------------------------- Iteration 765( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.10127 -4371.83401 -4747.69241 390.80170 394.53716 28.03800 + Hartree 3075.04069 3403.34675 3099.03315 286.05539 208.03572 -48.01277 + E(xc) -1795.00949 -1795.73400 -1795.35393 0.00971 -0.06541 0.03903 + Local -3790.32392 -4745.82163 -4078.35381 -683.39855 -586.22094 25.39542 + n-local -430.84970 -403.51895 -411.85693 2.71356 11.33058 6.49079 + augment 216.59548 213.14254 214.43027 0.16024 -2.07929 -1.17715 + Kinetic 7207.79488 7157.20289 7178.27856 7.53134 -36.39500 -19.42707 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 767( 3) --------------------------------------- +--------------------------------------- Iteration 767( 4) --------------------------------------- +--------------------------------------- Iteration 767( 5) --------------------------------------- +--------------------------------------- Iteration 767( 6) --------------------------------------- +--------------------------------------- Iteration 767( 7) --------------------------------------- +--------------------------------------- Iteration 767( 8) --------------------------------------- +--------------------------------------- Iteration 767( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.80960 -4442.48013 -4683.85742 422.21949 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--------------------------------------- +--------------------------------------- Iteration 771( 3) --------------------------------------- +--------------------------------------- Iteration 771( 4) --------------------------------------- +--------------------------------------- Iteration 771( 5) --------------------------------------- +--------------------------------------- Iteration 771( 6) --------------------------------------- +--------------------------------------- Iteration 771( 7) --------------------------------------- +--------------------------------------- Iteration 771( 8) --------------------------------------- +--------------------------------------- Iteration 771( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.52343 -4562.43796 -4634.23032 473.56727 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drift: 0.078711 0.358099 -0.010355 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.33171420 eV + + energy without entropy= -554.33171420 energy(sigma->0) = -554.33171420 +--------------------------------------- Iteration 773( 1) --------------------------------------- +--------------------------------------- Iteration 773( 2) --------------------------------------- +--------------------------------------- Iteration 773( 3) --------------------------------------- +--------------------------------------- Iteration 773( 4) --------------------------------------- +--------------------------------------- Iteration 773( 5) --------------------------------------- +--------------------------------------- Iteration 773( 6) --------------------------------------- +--------------------------------------- Iteration 773( 7) --------------------------------------- +--------------------------------------- Iteration 773( 8) --------------------------------------- +--------------------------------------- Iteration 773( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.71626 -4560.76372 -4667.50565 453.95371 392.02015 -74.56577 + Hartree 3103.44433 3343.51957 3129.19455 277.83071 169.24692 -116.39572 + E(xc) -1796.57314 -1796.31823 -1796.56274 -0.48508 -0.08997 -0.23987 + Local -3924.92205 -4513.47508 -4183.76520 -724.60705 -539.46072 192.65392 + n-local -419.57504 -413.60916 -406.81091 12.44893 13.97563 7.46173 + augment 215.76630 213.80459 214.14747 -0.74993 -2.57689 -0.53324 + Kinetic 7208.18976 7168.87880 7181.17852 -3.55927 -44.39862 -6.04688 + Fock 0.00000 0.00000 0.00000 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776( 4) --------------------------------------- +--------------------------------------- Iteration 776( 5) --------------------------------------- +--------------------------------------- Iteration 776( 6) --------------------------------------- +--------------------------------------- Iteration 776( 7) --------------------------------------- +--------------------------------------- Iteration 776( 8) --------------------------------------- +--------------------------------------- Iteration 776( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.12045 -4488.40415 -4762.55546 368.87107 370.06185 -189.14669 + Hartree 3091.00482 3351.40824 3118.00086 232.30127 151.70211 -158.02523 + E(xc) -1796.58935 -1796.46838 -1796.26285 -0.39147 -0.05640 -0.03362 + Local -3916.15936 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777( 6) --------------------------------------- +--------------------------------------- Iteration 777( 7) --------------------------------------- +--------------------------------------- Iteration 777( 8) --------------------------------------- +--------------------------------------- Iteration 777( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.38118 -4457.20666 -4793.06036 335.98322 359.21687 -217.57061 + Hartree 3088.09313 3352.70882 3112.32600 213.14288 148.50468 -164.85202 + E(xc) -1796.52489 -1796.55343 -1796.20792 -0.33743 -0.02882 0.04608 + Local -3906.45416 -4615.77647 -4054.56265 -545.57990 -487.07838 374.41258 + n-local -419.08269 -405.80081 -414.70647 8.90740 12.57380 -0.72903 + augment 215.55691 213.12575 214.74263 -0.68534 -2.40216 0.21502 + Kinetic 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--------------------------------------- +--------------------------------------- Iteration 779( 2) --------------------------------------- +--------------------------------------- Iteration 779( 3) --------------------------------------- +--------------------------------------- Iteration 779( 4) --------------------------------------- +--------------------------------------- Iteration 779( 5) --------------------------------------- +--------------------------------------- Iteration 779( 6) --------------------------------------- +--------------------------------------- Iteration 779( 7) --------------------------------------- +--------------------------------------- Iteration 779( 8) --------------------------------------- +--------------------------------------- Iteration 779( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 781( 6) --------------------------------------- +--------------------------------------- Iteration 781( 7) --------------------------------------- +--------------------------------------- Iteration 781( 8) --------------------------------------- +--------------------------------------- Iteration 781( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.98317 -4371.30978 -4844.94962 255.93090 290.97974 -211.12797 + Hartree 3085.29438 3360.76299 3092.26158 152.95781 134.57641 -144.46465 + E(xc) -1796.46027 -1797.11848 -1796.63304 -0.19089 0.10682 0.18827 + Local -3864.13116 -4701.06956 -3986.33598 -404.97570 -411.43294 344.59450 + n-local -424.82438 -398.96903 -414.59821 6.98049 7.92985 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--------------------------------------- +--------------------------------------- Iteration 784( 3) --------------------------------------- +--------------------------------------- Iteration 784( 4) --------------------------------------- +--------------------------------------- Iteration 784( 5) --------------------------------------- +--------------------------------------- Iteration 784( 6) --------------------------------------- +--------------------------------------- Iteration 784( 7) --------------------------------------- +--------------------------------------- Iteration 784( 8) --------------------------------------- +--------------------------------------- Iteration 784( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.97308 -4378.36116 -4805.29683 262.95931 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786( 7) --------------------------------------- +--------------------------------------- Iteration 786( 8) --------------------------------------- +--------------------------------------- Iteration 786( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.27180 -4399.34534 -4762.51375 276.15230 202.68233 7.65562 + Hartree 3072.46057 3409.07846 3103.34123 135.79637 97.04331 -58.76637 + E(xc) -1797.27067 -1797.64559 -1797.85005 -0.30397 0.06190 -0.06468 + Local -3839.82570 -4733.00742 -4069.40930 -401.54023 -291.79960 53.88981 + n-local -424.70448 -406.58947 -407.44022 10.63606 5.22122 6.02373 + augment 216.09724 213.78176 214.60399 -1.27612 -1.33253 -0.50974 + Kinetic 7207.44192 7171.65932 7192.60667 -16.51399 -28.11310 -5.81913 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 788( 3) --------------------------------------- +--------------------------------------- Iteration 788( 4) --------------------------------------- +--------------------------------------- Iteration 788( 5) --------------------------------------- +--------------------------------------- Iteration 788( 6) --------------------------------------- +--------------------------------------- Iteration 788( 7) --------------------------------------- +--------------------------------------- Iteration 788( 8) --------------------------------------- +--------------------------------------- Iteration 788( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.91214 -4413.91077 -4725.63627 277.05658 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--------------------------------------- +--------------------------------------- Iteration 792( 3) --------------------------------------- +--------------------------------------- Iteration 792( 4) --------------------------------------- +--------------------------------------- Iteration 792( 5) --------------------------------------- +--------------------------------------- Iteration 792( 6) --------------------------------------- +--------------------------------------- Iteration 792( 7) --------------------------------------- +--------------------------------------- Iteration 792( 8) --------------------------------------- +--------------------------------------- Iteration 792( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.06655 -4399.50697 -4706.01984 222.12969 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--------------------------------------- +--------------------------------------- Iteration 794( 8) --------------------------------------- +--------------------------------------- Iteration 794( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.56422 -4383.51890 -4716.48055 175.59773 241.55409 124.79746 + Hartree 3012.55491 3432.97367 3179.96757 69.84154 118.89405 38.23532 + E(xc) -1797.59775 -1797.68946 -1797.87128 -0.31219 -0.03418 0.18281 + Local -3750.19048 -4771.82440 -4195.59822 -239.42667 -349.05977 -159.13098 + n-local -423.03247 -410.18838 -412.52352 8.56752 7.11554 4.11920 + augment 216.45568 214.43648 215.39152 -0.99062 -1.54186 -0.73362 + Kinetic 7207.41577 7172.47559 7193.83696 -13.28490 -30.29837 -11.57918 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 796( 3) --------------------------------------- +--------------------------------------- Iteration 796( 4) --------------------------------------- +--------------------------------------- Iteration 796( 5) --------------------------------------- +--------------------------------------- Iteration 796( 6) --------------------------------------- +--------------------------------------- Iteration 796( 7) --------------------------------------- +--------------------------------------- Iteration 796( 8) --------------------------------------- +--------------------------------------- Iteration 796( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.93525 -4373.16425 -4732.87591 129.47989 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--------------------------------------- +--------------------------------------- Iteration 798( 8) --------------------------------------- +--------------------------------------- Iteration 798( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.76883 -4369.75667 -4757.73905 91.15771 257.60175 105.33885 + Hartree 2992.65061 3414.93439 3136.67373 42.34571 137.21763 45.63559 + E(xc) -1796.45821 -1796.81049 -1797.10455 -0.26434 0.09288 0.21357 + Local -3680.66291 -4763.59726 -4111.45826 -133.66121 -382.34374 -151.78288 + n-local -427.80153 -408.47920 -411.74247 5.15911 6.10835 2.67954 + augment 216.63346 214.00489 215.47216 -0.43089 -1.75101 -0.49327 + Kinetic 7204.57546 7162.73727 7192.89298 -4.89532 -33.13048 -8.69987 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 802( 8) --------------------------------------- +--------------------------------------- Iteration 802( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5060.98011 -4392.91126 -4834.79118 55.83462 269.42778 136.92032 + Hartree 2969.87943 3380.49765 3087.33459 38.98232 139.05306 51.11323 + E(xc) -1794.84485 -1795.29373 -1795.32777 -0.28846 0.09582 -0.04546 + Local -3642.99582 -4704.87752 -3988.65202 -98.41425 -395.29728 -186.39958 + n-local -427.08949 -406.19644 -414.96996 3.56715 6.62199 6.64738 + augment 216.02089 213.23266 215.40221 -0.06418 -1.79218 -0.51840 + Kinetic 7195.01366 7152.41985 7190.63540 1.96613 -32.46760 -6.60179 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 804( 3) --------------------------------------- +--------------------------------------- Iteration 804( 4) --------------------------------------- +--------------------------------------- Iteration 804( 5) --------------------------------------- +--------------------------------------- Iteration 804( 6) --------------------------------------- +--------------------------------------- Iteration 804( 7) --------------------------------------- +--------------------------------------- Iteration 804( 8) --------------------------------------- +--------------------------------------- Iteration 804( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.95719 -4422.36786 -4873.73821 61.55909 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806( 7) --------------------------------------- +--------------------------------------- Iteration 806( 8) --------------------------------------- +--------------------------------------- Iteration 806( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.30828 -4455.55058 -4902.20982 79.21191 315.35472 126.15871 + Hartree 2951.12289 3315.18580 3065.03998 46.02594 160.48599 56.05766 + E(xc) -1793.37770 -1793.75073 -1793.36615 -0.36985 0.00261 -0.01889 + Local -3638.03154 -4576.79040 -3903.17256 -126.50854 -462.56248 -182.38625 + n-local -422.29862 -404.16905 -419.60553 4.74590 8.44461 4.96466 + augment 215.01639 212.52004 215.04151 -0.03020 -1.63637 -0.30904 + Kinetic 7184.94771 7145.39909 7186.21154 3.78274 -28.12164 -3.35762 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 808( 3) --------------------------------------- +--------------------------------------- Iteration 808( 4) --------------------------------------- +--------------------------------------- Iteration 808( 5) --------------------------------------- +--------------------------------------- Iteration 808( 6) --------------------------------------- +--------------------------------------- Iteration 808( 7) --------------------------------------- +--------------------------------------- Iteration 808( 8) --------------------------------------- +--------------------------------------- Iteration 808( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.59879 -4492.53368 -4913.88154 105.29527 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--------------------------------------- +--------------------------------------- Iteration 810( 8) --------------------------------------- +--------------------------------------- Iteration 810( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.07357 -4539.92677 -4902.44042 138.93852 340.10620 55.71029 + Hartree 2952.93827 3256.68919 3054.09962 66.02359 185.58197 40.88114 + E(xc) -1792.92800 -1793.17981 -1792.74717 -0.42130 0.07633 0.17186 + Local -3656.50499 -4435.96467 -3890.84428 -201.51327 -515.21572 -101.25371 + n-local -418.81950 -404.66698 -418.69002 6.87545 7.40994 -0.27368 + augment 214.42881 212.35909 214.31480 -0.16808 -1.41916 0.05775 + Kinetic 7181.90393 7148.47713 7180.34523 2.02788 -24.86702 1.07737 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 812( 3) --------------------------------------- +--------------------------------------- Iteration 812( 4) --------------------------------------- +--------------------------------------- Iteration 812( 5) --------------------------------------- +--------------------------------------- Iteration 812( 6) --------------------------------------- +--------------------------------------- Iteration 812( 7) --------------------------------------- +--------------------------------------- Iteration 812( 8) --------------------------------------- +--------------------------------------- Iteration 812( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.26081 -4592.02801 -4865.68386 177.75678 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0.053806 0.119091 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.74936366 eV + + energy without entropy= -554.74936366 energy(sigma->0) = -554.74936366 +--------------------------------------- Iteration 814( 1) --------------------------------------- +--------------------------------------- Iteration 814( 2) --------------------------------------- +--------------------------------------- Iteration 814( 3) --------------------------------------- +--------------------------------------- Iteration 814( 4) --------------------------------------- +--------------------------------------- Iteration 814( 5) --------------------------------------- +--------------------------------------- Iteration 814( 6) --------------------------------------- +--------------------------------------- Iteration 814( 7) --------------------------------------- +--------------------------------------- Iteration 814( 8) --------------------------------------- +--------------------------------------- Iteration 814( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.95402 -4635.59741 -4811.30563 213.44704 338.23879 27.37195 + Hartree 2963.64319 3233.64250 3056.44205 120.51639 190.91525 17.90199 + E(xc) -1793.70144 -1793.71381 -1793.82404 -0.44808 0.18941 0.20710 + Local -3667.28956 -4325.40007 -3973.90810 -328.57099 -520.45594 -50.51386 + n-local -419.68017 -411.50110 -411.57878 8.04392 5.65115 -1.04415 + augment 214.82218 213.26509 213.87032 -0.22956 -1.32965 0.14763 + Kinetic 7186.34493 7159.77963 7174.77103 2.67996 -24.88997 2.49729 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 818( 8) --------------------------------------- +--------------------------------------- Iteration 818( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5045.42713 -4669.01377 -4717.55097 244.90649 377.41889 86.34949 + Hartree 2972.00340 3228.61478 3091.66333 187.24854 193.54453 12.78695 + E(xc) -1794.97700 -1795.11341 -1795.31084 -0.30051 0.02188 -0.11250 + Local -3663.39472 -4288.92941 -4095.16687 -433.61271 -557.53741 -97.70266 + n-local -423.43844 -413.51536 -407.97994 4.60636 9.42350 5.74049 + augment 215.86455 214.08932 213.97549 0.11014 -1.57999 -0.10855 + Kinetic 7196.91904 7169.20937 7172.21098 7.72582 -27.63044 1.90671 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 822( 8) --------------------------------------- +--------------------------------------- Iteration 822( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.34603 -4633.82399 -4713.17434 243.13369 434.45978 81.84299 + Hartree 2993.35400 3223.63444 3121.43820 217.92903 212.17428 13.71649 + E(xc) -1796.13604 -1796.61305 -1796.34808 -0.16711 -0.12493 0.04632 + Local -3700.05113 -4312.79025 -4131.93350 -468.11212 -629.82283 -97.19198 + n-local -424.54914 -409.38812 -411.03851 1.22787 12.62093 3.27534 + augment 216.48945 214.19835 214.41668 0.39883 -1.85928 0.15635 + Kinetic 7206.77656 7172.29512 7176.38611 10.61037 -30.49797 4.37328 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 825( 6) --------------------------------------- +--------------------------------------- Iteration 825( 7) --------------------------------------- +--------------------------------------- Iteration 825( 8) --------------------------------------- +--------------------------------------- Iteration 825( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.92927 -4608.24193 -4749.29337 248.97172 441.32863 47.11651 + Hartree 3010.92521 3218.89871 3118.86980 213.27299 219.94018 13.65489 + E(xc) -1796.43911 -1797.15907 -1796.64966 -0.20657 -0.13899 0.29978 + Local -3741.01769 -4328.82688 -4098.10781 -467.82844 -645.21045 -66.64421 + n-local -425.36890 -406.15483 -413.71990 2.20755 12.91616 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--------------------------------------- +--------------------------------------- Iteration 826( 8) --------------------------------------- +--------------------------------------- Iteration 826( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.47210 -4606.44656 -4764.51769 252.75139 433.92524 39.24152 + Hartree 3017.20754 3218.63651 3112.41413 208.55433 218.50005 14.44453 + E(xc) -1796.50708 -1797.23663 -1796.72378 -0.23599 -0.12774 0.35787 + Local -3759.85058 -4329.93604 -4077.97597 -465.64238 -636.93608 -60.41977 + n-local -424.76153 -405.99324 -414.04886 2.97230 12.39619 -2.30351 + augment 216.45486 214.09147 214.86572 0.21072 -1.87353 0.45861 + Kinetic 7206.38809 7172.71602 7182.47701 7.86295 -30.21666 6.25052 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 829( 6) --------------------------------------- +--------------------------------------- Iteration 829( 7) --------------------------------------- +--------------------------------------- Iteration 829( 8) --------------------------------------- +--------------------------------------- Iteration 829( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.78673 -4616.44119 -4817.45032 263.81996 387.76076 34.02497 + Hartree 3036.08149 3224.25817 3076.62977 191.11263 204.35655 17.73492 + E(xc) -1796.53862 -1797.14014 -1796.80199 -0.36272 -0.00600 0.42141 + Local -3826.37882 -4327.72572 -3992.23783 -454.37637 -579.40727 -59.36817 + n-local -421.11283 -406.63423 -413.40407 6.41694 9.27256 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--------------------------------------- +--------------------------------------- Iteration 830( 8) --------------------------------------- +--------------------------------------- Iteration 830( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.09663 -4620.72503 -4837.12248 264.68360 367.96879 36.80521 + Hartree 3040.36695 3227.43646 3061.44097 184.98665 198.08834 17.87866 + E(xc) -1796.41293 -1796.96939 -1796.70526 -0.40720 0.05996 0.41239 + Local -3845.20374 -4327.78543 -3957.82464 -447.58138 -554.52036 -62.14319 + n-local -420.05193 -406.92296 -412.76374 7.37462 7.79155 -3.04301 + augment 215.52938 213.89494 214.74951 -0.15056 -1.65408 0.44785 + Kinetic 7198.56871 7173.55473 7187.53076 3.51724 -28.94114 5.11295 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 833( 6) --------------------------------------- +--------------------------------------- Iteration 833( 7) --------------------------------------- +--------------------------------------- Iteration 833( 8) --------------------------------------- +--------------------------------------- Iteration 833( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.07946 -4623.21649 -4898.23512 243.72538 318.43081 51.17788 + Hartree 3040.08153 3232.05654 3021.77362 163.55836 182.26137 12.28637 + E(xc) -1795.55979 -1796.09096 -1795.87178 -0.42413 0.22578 0.30573 + Local -3867.77800 -4331.43903 -3858.97729 -403.95988 -491.53690 -68.75271 + n-local -418.10452 -406.79306 -413.04893 8.07542 4.52107 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--------------------------------------- +--------------------------------------- Iteration 834( 8) --------------------------------------- +--------------------------------------- Iteration 834( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.09720 -4620.04934 -4916.77856 228.54867 309.71599 56.36301 + Hartree 3036.68098 3230.59672 3012.68058 153.68247 179.25478 9.03969 + E(xc) -1795.18209 -1795.75233 -1795.47366 -0.39589 0.25086 0.25224 + Local -3864.14007 -4332.68428 -3832.37401 -379.40497 -479.93143 -69.42500 + n-local -418.00964 -406.11068 -413.84082 7.59786 4.12247 0.47553 + augment 214.73879 213.26633 214.52729 -0.24415 -1.49722 0.18604 + Kinetic 7188.96247 7167.25408 7187.20622 2.24700 -29.23697 1.02176 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 836( 3) --------------------------------------- +--------------------------------------- Iteration 836( 4) --------------------------------------- +--------------------------------------- Iteration 836( 5) --------------------------------------- +--------------------------------------- Iteration 836( 6) --------------------------------------- +--------------------------------------- Iteration 836( 7) --------------------------------------- +--------------------------------------- Iteration 836( 8) --------------------------------------- +--------------------------------------- Iteration 836( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.73500 -4612.29006 -4943.64680 191.47569 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drift: 0.233164 0.037224 -0.316666 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.64310486 eV + + energy without entropy= -554.64310486 energy(sigma->0) = -554.64310486 +--------------------------------------- Iteration 838( 1) --------------------------------------- +--------------------------------------- Iteration 838( 2) --------------------------------------- +--------------------------------------- Iteration 838( 3) --------------------------------------- +--------------------------------------- Iteration 838( 4) --------------------------------------- +--------------------------------------- Iteration 838( 5) --------------------------------------- +--------------------------------------- Iteration 838( 6) --------------------------------------- +--------------------------------------- Iteration 838( 7) --------------------------------------- +--------------------------------------- Iteration 838( 8) --------------------------------------- +--------------------------------------- Iteration 838( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.65220 -4609.53211 -4950.22194 152.21182 310.30241 66.61754 + Hartree 3030.08675 3217.57986 2989.88169 93.53389 175.09080 2.20536 + E(xc) -1793.87495 -1794.72886 -1794.24448 -0.37287 0.22753 0.16913 + Local -3835.56702 -4327.58308 -3777.03676 -242.94254 -474.29962 -68.68629 + n-local -419.72903 -402.55642 -414.27028 6.60196 4.87878 2.78912 + augment 214.38447 212.57620 214.24758 -0.12886 -1.62934 -0.22119 + Kinetic 7185.16770 7159.26826 7184.00144 3.89749 -31.99678 -5.92738 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.60707146 eV + + energy without entropy= -554.60707146 energy(sigma->0) = -554.60707146 +--------------------------------------- Iteration 839( 1) --------------------------------------- +--------------------------------------- Iteration 839( 2) --------------------------------------- +--------------------------------------- Iteration 839( 3) --------------------------------------- +--------------------------------------- Iteration 839( 4) --------------------------------------- +--------------------------------------- Iteration 839( 5) --------------------------------------- +--------------------------------------- Iteration 839( 6) --------------------------------------- +--------------------------------------- Iteration 839( 7) --------------------------------------- +--------------------------------------- Iteration 839( 8) --------------------------------------- +--------------------------------------- Iteration 839( 9) --------------------------------------- + FORCE 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840( 2) --------------------------------------- +--------------------------------------- Iteration 840( 3) --------------------------------------- +--------------------------------------- Iteration 840( 4) --------------------------------------- +--------------------------------------- Iteration 840( 5) --------------------------------------- +--------------------------------------- Iteration 840( 6) --------------------------------------- +--------------------------------------- Iteration 840( 7) --------------------------------------- +--------------------------------------- Iteration 840( 8) --------------------------------------- +--------------------------------------- Iteration 840( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4937.07923 -4615.23824 -4936.73034 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--------------------------------------- +--------------------------------------- Iteration 842( 8) --------------------------------------- +--------------------------------------- Iteration 842( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.50119 -4626.33791 -4909.67410 87.77794 325.64786 78.75163 + Hartree 3053.65831 3218.37870 2983.88603 39.48743 167.48326 4.66588 + E(xc) -1793.92593 -1794.72204 -1794.48031 -0.40978 0.14999 0.25630 + Local -3855.68549 -4313.33998 -3806.41420 -124.53474 -479.00409 -79.63768 + n-local -421.48453 -404.19699 -410.29648 6.54107 7.10578 3.35119 + augment 214.56382 212.67302 213.90118 -0.00051 -1.89077 -0.75419 + Kinetic 7189.35820 7159.75487 7180.98210 6.26780 -36.28454 -15.33476 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 844( 3) --------------------------------------- +--------------------------------------- Iteration 844( 4) --------------------------------------- +--------------------------------------- Iteration 844( 5) --------------------------------------- +--------------------------------------- Iteration 844( 6) --------------------------------------- +--------------------------------------- Iteration 844( 7) --------------------------------------- +--------------------------------------- Iteration 844( 8) --------------------------------------- +--------------------------------------- Iteration 844( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.89943 -4637.90066 -4874.32360 75.05553 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--------------------------------------- +--------------------------------------- Iteration 846( 8) --------------------------------------- +--------------------------------------- Iteration 846( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.13660 -4644.96121 -4835.00076 85.84092 329.48055 141.53158 + Hartree 3085.05094 3233.13501 3018.40532 54.87199 151.06256 6.77947 + E(xc) -1795.54119 -1795.94237 -1796.06909 -0.27031 0.02629 0.07867 + Local -3914.32591 -4313.40968 -3911.99276 -142.06312 -463.44898 -136.29070 + n-local -420.27540 -408.29989 -406.22916 4.15718 9.68327 9.03031 + augment 215.09053 213.23804 213.95982 0.16716 -2.12022 -1.43412 + Kinetic 7199.07344 7166.89002 7183.47763 7.82067 -38.96886 -24.30305 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 848( 3) --------------------------------------- +--------------------------------------- Iteration 848( 4) --------------------------------------- +--------------------------------------- Iteration 848( 5) --------------------------------------- +--------------------------------------- Iteration 848( 6) --------------------------------------- +--------------------------------------- Iteration 848( 7) --------------------------------------- +--------------------------------------- Iteration 848( 8) --------------------------------------- +--------------------------------------- Iteration 848( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.94266 -4643.96908 -4798.14435 124.61558 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--------------------------------------- +--------------------------------------- Iteration 850( 8) --------------------------------------- +--------------------------------------- Iteration 850( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.37185 -4635.95425 -4768.06147 189.32222 302.99563 179.29161 + Hartree 3098.12641 3228.88888 3091.54407 133.91735 134.82847 9.37098 + E(xc) -1797.43340 -1797.78574 -1797.81392 -0.03847 -0.10313 -0.07602 + Local -3941.40913 -4317.12269 -4053.86431 -326.49423 -420.42058 -172.73972 + n-local -420.50480 -407.21766 -407.41732 2.54046 10.52935 12.20355 + augment 215.76109 213.64000 214.45677 0.14193 -2.10090 -1.59868 + Kinetic 7209.04858 7173.98902 7190.54139 5.45301 -36.74357 -26.22159 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 852( 3) --------------------------------------- +--------------------------------------- Iteration 852( 4) --------------------------------------- +--------------------------------------- Iteration 852( 5) --------------------------------------- +--------------------------------------- Iteration 852( 6) --------------------------------------- +--------------------------------------- Iteration 852( 7) --------------------------------------- +--------------------------------------- Iteration 852( 8) --------------------------------------- +--------------------------------------- Iteration 852( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.93060 -4629.44888 -4745.96112 267.28990 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854( 7) --------------------------------------- +--------------------------------------- Iteration 854( 8) --------------------------------------- +--------------------------------------- Iteration 854( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.00519 -4633.57919 -4728.02901 339.85568 242.60512 70.61219 + Hartree 3097.76548 3200.41731 3140.17238 206.70625 125.24843 -19.62526 + E(xc) -1798.59049 -1799.08827 -1798.67700 -0.10318 0.03758 0.15981 + Local -3926.87693 -4289.08918 -4143.81762 -544.14780 -356.15582 -44.24127 + n-local -420.53873 -403.18302 -409.33644 6.93126 6.52559 5.11576 + augment 216.12134 213.79190 214.60419 -0.31804 -1.67530 -0.92831 + Kinetic 7215.83950 7179.66215 7192.44257 -0.20293 -30.27475 -18.39519 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 856( 3) --------------------------------------- +--------------------------------------- Iteration 856( 4) --------------------------------------- +--------------------------------------- Iteration 856( 5) --------------------------------------- +--------------------------------------- Iteration 856( 6) --------------------------------------- +--------------------------------------- Iteration 856( 7) --------------------------------------- +--------------------------------------- Iteration 856( 8) --------------------------------------- +--------------------------------------- Iteration 856( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.92582 -4651.70406 -4709.95565 396.12029 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858( 7) --------------------------------------- +--------------------------------------- Iteration 858( 8) --------------------------------------- +--------------------------------------- Iteration 858( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.18900 -4683.32647 -4692.54808 438.08048 224.80738 -95.76313 + Hartree 3079.02843 3159.78002 3137.90960 250.53487 124.55002 -73.74694 + E(xc) -1797.84230 -1798.52242 -1797.90045 -0.13427 0.10007 0.45205 + Local -3863.19212 -4200.39578 -4170.56193 -681.94657 -339.82581 163.41508 + n-local -422.74565 -402.63799 -408.18124 10.10191 4.90985 -4.04706 + augment 216.10441 213.89159 213.92516 -0.75848 -1.45271 -0.04332 + Kinetic 7214.73818 7182.41429 7181.23387 -6.05544 -25.65936 -6.56384 + Fock 0.00000 0.00000 0.00000 0.00000 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4) --------------------------------------- +--------------------------------------- Iteration 861( 5) --------------------------------------- +--------------------------------------- Iteration 861( 6) --------------------------------------- +--------------------------------------- Iteration 861( 7) --------------------------------------- +--------------------------------------- Iteration 861( 8) --------------------------------------- +--------------------------------------- Iteration 861( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4981.72926 -4749.66083 -4676.77481 482.15126 251.45655 -124.64947 + Hartree 3051.24241 3129.83551 3126.65729 277.55699 129.81865 -96.79869 + E(xc) -1796.71587 -1797.16500 -1796.75422 -0.12113 0.07290 0.31880 + Local -3809.96153 -4108.65714 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862( 6) --------------------------------------- +--------------------------------------- Iteration 862( 7) --------------------------------------- +--------------------------------------- Iteration 862( 8) --------------------------------------- +--------------------------------------- Iteration 862( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.60931 -4773.87442 -4675.03467 491.34041 264.28248 -111.76959 + Hartree 3038.96349 3119.22655 3124.17351 285.26345 131.36152 -99.24436 + E(xc) -1796.26774 -1796.60090 -1796.27382 -0.09778 0.04488 0.20959 + Local -3790.88147 -4075.37860 -4168.91283 -768.41317 -384.01316 206.27478 + n-local -421.16151 -408.14796 -405.30075 10.97653 6.80889 -0.87964 + augment 215.55165 213.96428 213.09146 -1.06449 -1.49514 -0.06269 + Kinetic 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864( 1) --------------------------------------- +--------------------------------------- Iteration 864( 2) --------------------------------------- +--------------------------------------- Iteration 864( 3) --------------------------------------- +--------------------------------------- Iteration 864( 4) --------------------------------------- +--------------------------------------- Iteration 864( 5) --------------------------------------- +--------------------------------------- Iteration 864( 6) --------------------------------------- +--------------------------------------- Iteration 864( 7) --------------------------------------- +--------------------------------------- Iteration 864( 8) --------------------------------------- +--------------------------------------- Iteration 864( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 865( 3) --------------------------------------- +--------------------------------------- Iteration 865( 4) --------------------------------------- +--------------------------------------- Iteration 865( 5) --------------------------------------- +--------------------------------------- Iteration 865( 6) --------------------------------------- +--------------------------------------- Iteration 865( 7) --------------------------------------- +--------------------------------------- Iteration 865( 8) --------------------------------------- +--------------------------------------- Iteration 865( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.21019 -4836.22907 -4678.71569 503.35173 299.64013 -46.91634 + Hartree 2998.42057 3088.65327 3119.26240 298.10038 134.10886 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--------------------------------------- +--------------------------------------- Iteration 869( 3) --------------------------------------- +--------------------------------------- Iteration 869( 4) --------------------------------------- +--------------------------------------- Iteration 869( 5) --------------------------------------- +--------------------------------------- Iteration 869( 6) --------------------------------------- +--------------------------------------- Iteration 869( 7) --------------------------------------- +--------------------------------------- Iteration 869( 8) --------------------------------------- +--------------------------------------- Iteration 869( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.54165 -4853.61344 -4708.53860 504.40249 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871( 7) --------------------------------------- +--------------------------------------- Iteration 871( 8) --------------------------------------- +--------------------------------------- Iteration 871( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.40436 -4832.08243 -4731.39980 501.49202 304.80155 -25.06493 + Hartree 2960.18038 3082.15969 3086.65380 279.46080 135.88842 -111.32956 + E(xc) -1793.66338 -1793.76502 -1793.58005 -0.13192 -0.02608 -0.15037 + Local -3653.25503 -3981.66365 -4082.87675 -767.98979 -426.40946 146.46332 + n-local -419.26868 -411.83679 -408.65055 12.47988 9.28935 9.08913 + augment 214.53401 213.65589 213.36687 -1.27556 -1.70670 -1.21513 + Kinetic 7181.97379 7170.15410 7167.65933 -14.63205 -29.56830 -19.55869 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 873( 3) --------------------------------------- +--------------------------------------- Iteration 873( 4) --------------------------------------- +--------------------------------------- Iteration 873( 5) --------------------------------------- +--------------------------------------- Iteration 873( 6) --------------------------------------- +--------------------------------------- Iteration 873( 7) --------------------------------------- +--------------------------------------- Iteration 873( 8) --------------------------------------- +--------------------------------------- Iteration 873( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5048.67870 -4798.69810 -4749.13831 492.67869 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--------------------------------------- +--------------------------------------- Iteration 877( 3) --------------------------------------- +--------------------------------------- Iteration 877( 4) --------------------------------------- +--------------------------------------- Iteration 877( 5) --------------------------------------- +--------------------------------------- Iteration 877( 6) --------------------------------------- +--------------------------------------- Iteration 877( 7) --------------------------------------- +--------------------------------------- Iteration 877( 8) --------------------------------------- +--------------------------------------- Iteration 877( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.86040 -4759.44562 -4758.61408 460.79823 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879( 7) --------------------------------------- +--------------------------------------- Iteration 879( 8) --------------------------------------- +--------------------------------------- Iteration 879( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.09761 -4768.14974 -4751.04762 441.52617 349.03041 -96.43612 + Hartree 2962.06771 3119.12852 3096.31665 254.66313 186.02202 -132.92259 + E(xc) -1793.67674 -1793.91537 -1793.47740 -0.11731 0.15070 0.01909 + Local -3657.96502 -4076.66377 -4074.36764 -686.76936 -523.90507 232.73634 + n-local -421.80789 -412.06652 -415.47983 10.05193 7.53482 5.16287 + augment 215.34004 213.99402 214.49509 -1.00986 -1.54467 -0.90084 + Kinetic 7184.87220 7164.55949 7168.45227 -11.99889 -26.86148 -14.73019 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 881( 3) --------------------------------------- +--------------------------------------- Iteration 881( 4) --------------------------------------- +--------------------------------------- Iteration 881( 5) --------------------------------------- +--------------------------------------- Iteration 881( 6) --------------------------------------- +--------------------------------------- Iteration 881( 7) --------------------------------------- +--------------------------------------- Iteration 881( 8) --------------------------------------- +--------------------------------------- Iteration 881( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.69032 -4782.76544 -4735.53090 423.39327 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--------------------------------------- +--------------------------------------- Iteration 885( 3) --------------------------------------- +--------------------------------------- Iteration 885( 4) --------------------------------------- +--------------------------------------- Iteration 885( 5) --------------------------------------- +--------------------------------------- Iteration 885( 6) --------------------------------------- +--------------------------------------- Iteration 885( 7) --------------------------------------- +--------------------------------------- Iteration 885( 8) --------------------------------------- +--------------------------------------- Iteration 885( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.55733 -4783.73473 -4695.56936 399.99317 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887( 7) --------------------------------------- +--------------------------------------- Iteration 887( 8) --------------------------------------- +--------------------------------------- Iteration 887( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.75238 -4757.88400 -4671.90070 397.56734 394.38201 45.36800 + Hartree 3021.99341 3148.98649 3148.79356 247.44187 207.32522 -57.34264 + E(xc) -1794.18393 -1794.78764 -1794.31593 -0.10431 0.00991 0.13984 + Local -3769.98952 -4117.22644 -4203.52292 -639.48869 -588.10091 20.40958 + n-local -424.74898 -410.33924 -412.50730 7.66830 10.03415 7.27735 + augment 215.58675 213.96153 213.98982 -0.69978 -1.60717 -1.31448 + Kinetic 7193.75352 7169.17402 7167.58806 -6.33214 -26.77210 -21.37315 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 889( 3) --------------------------------------- +--------------------------------------- Iteration 889( 4) --------------------------------------- +--------------------------------------- Iteration 889( 5) --------------------------------------- +--------------------------------------- Iteration 889( 6) --------------------------------------- +--------------------------------------- Iteration 889( 7) --------------------------------------- +--------------------------------------- Iteration 889( 8) --------------------------------------- +--------------------------------------- Iteration 889( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.78757 -4722.53773 -4643.41193 403.76744 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--------------------------------------- +--------------------------------------- Iteration 891( 8) --------------------------------------- +--------------------------------------- Iteration 891( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.18602 -4692.84219 -4618.47478 418.82230 368.70003 120.80131 + Hartree 3056.78992 3180.63911 3183.02573 260.77839 184.58694 -13.98212 + E(xc) -1795.26447 -1796.25232 -1795.79507 -0.09590 -0.02240 0.31980 + Local -3798.71033 -4210.43762 -4289.54786 -674.21234 -539.10008 -96.01245 + n-local -428.81236 -406.12542 -408.29242 7.74251 9.89383 7.03987 + augment 216.06399 213.92438 213.87244 -0.69187 -1.54180 -1.65211 + Kinetic 7203.73961 7173.06534 7172.13748 -7.48166 -26.15260 -27.92952 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 894( 6) --------------------------------------- +--------------------------------------- Iteration 894( 7) --------------------------------------- +--------------------------------------- Iteration 894( 8) --------------------------------------- +--------------------------------------- Iteration 894( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.20316 -4680.46479 -4603.99226 449.24579 347.23437 188.67126 + Hartree 3057.59131 3204.72496 3202.79558 275.18377 172.29477 15.44100 + E(xc) -1795.99856 -1796.74679 -1796.52230 -0.11413 -0.00294 0.26708 + Local -3820.59564 -4248.25118 -4325.04745 -717.54518 -506.87237 -190.89285 + n-local -427.02382 -408.42947 -407.57568 8.85465 9.20319 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--------------------------------------- +--------------------------------------- Iteration 895( 8) --------------------------------------- +--------------------------------------- Iteration 895( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.24974 -4684.84309 -4603.89327 458.35840 342.13970 205.22139 + Hartree 3055.56791 3210.04653 3206.83908 279.65220 169.74586 22.65803 + E(xc) -1796.16646 -1796.77108 -1796.63618 -0.11061 -0.00393 0.24560 + Local -3830.12334 -4250.08744 -4330.00887 -730.71736 -499.59591 -214.53594 + n-local -425.80989 -409.72527 -407.42556 9.30338 9.40813 10.03603 + augment 216.22384 214.20109 214.06913 -0.85256 -1.50300 -1.83293 + Kinetic 7208.56511 7174.36434 7175.30457 -9.84198 -25.12359 -30.05289 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 897( 3) --------------------------------------- +--------------------------------------- Iteration 897( 4) --------------------------------------- +--------------------------------------- Iteration 897( 5) --------------------------------------- +--------------------------------------- Iteration 897( 6) --------------------------------------- +--------------------------------------- Iteration 897( 7) --------------------------------------- +--------------------------------------- Iteration 897( 8) --------------------------------------- +--------------------------------------- Iteration 897( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.89164 -4697.20864 -4605.67537 470.17382 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--------------------------------------- +--------------------------------------- Iteration 903( 8) --------------------------------------- +--------------------------------------- Iteration 903( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.74543 -4644.82398 -4597.90992 423.26776 328.68065 99.25326 + Hartree 3029.33498 3243.01814 3186.47690 241.89254 140.49361 -4.27380 + E(xc) -1796.71636 -1797.09708 -1797.18800 -0.02558 -0.04159 0.33468 + Local -3760.02985 -4324.06899 -4312.66350 -654.83903 -451.63621 -92.78301 + n-local -423.81984 -408.27986 -402.49592 9.61912 11.83035 4.99527 + augment 216.19911 213.68075 213.34245 -1.15696 -1.96800 -1.07294 + Kinetic 7215.99450 7173.89214 7174.72880 -15.59580 -32.49238 -18.17166 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 905( 3) --------------------------------------- +--------------------------------------- Iteration 905( 4) --------------------------------------- +--------------------------------------- Iteration 905( 5) --------------------------------------- +--------------------------------------- Iteration 905( 6) --------------------------------------- +--------------------------------------- Iteration 905( 7) --------------------------------------- +--------------------------------------- Iteration 905( 8) --------------------------------------- +--------------------------------------- Iteration 905( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5069.88040 -4609.27960 -4574.80218 391.93066 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--------------------------------------- +--------------------------------------- Iteration 911( 8) --------------------------------------- +--------------------------------------- Iteration 911( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.47662 -4595.68789 -4518.32930 315.82465 284.12486 77.93798 + Hartree 2939.37545 3271.74109 3217.97502 131.28050 102.94840 -41.76931 + E(xc) -1796.72981 -1796.93306 -1797.26347 -0.17147 0.10767 0.15754 + Local -3517.95816 -4404.52174 -4416.87510 -433.42712 -369.35579 -27.33283 + n-local -427.59801 -410.72296 -399.23590 11.37438 9.54016 8.03843 + augment 216.47151 214.12900 213.30622 -1.25525 -2.16250 -1.35972 + Kinetic 7213.21360 7176.78058 7173.31195 -15.99977 -38.83124 -22.77123 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 913( 3) --------------------------------------- +--------------------------------------- Iteration 913( 4) --------------------------------------- +--------------------------------------- Iteration 913( 5) --------------------------------------- +--------------------------------------- Iteration 913( 6) --------------------------------------- +--------------------------------------- Iteration 913( 7) --------------------------------------- +--------------------------------------- Iteration 913( 8) --------------------------------------- +--------------------------------------- Iteration 913( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5154.57603 -4603.74488 -4543.66856 291.02809 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--------------------------------------- +--------------------------------------- Iteration 915( 8) --------------------------------------- +--------------------------------------- Iteration 915( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.40803 -4606.10643 -4585.36612 259.00807 325.66562 106.61096 + Hartree 2921.26139 3272.79263 3195.15559 103.85513 123.85362 -34.04363 + E(xc) -1796.21138 -1795.99106 -1796.26547 -0.23024 -0.04526 -0.01325 + Local -3519.98536 -4395.05580 -4334.54068 -353.55626 -430.68435 -61.01363 + n-local -423.07410 -414.63943 -405.52345 11.00969 12.14098 10.87663 + augment 215.99617 214.45669 214.00210 -0.94561 -2.22549 -1.51053 + Kinetic 7201.42761 7174.82516 7175.77749 -9.72007 -38.17626 -24.46209 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 917( 3) --------------------------------------- +--------------------------------------- Iteration 917( 4) --------------------------------------- +--------------------------------------- Iteration 917( 5) --------------------------------------- +--------------------------------------- Iteration 917( 6) --------------------------------------- +--------------------------------------- Iteration 917( 7) --------------------------------------- +--------------------------------------- Iteration 917( 8) --------------------------------------- +--------------------------------------- Iteration 917( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5128.65989 -4598.32074 -4628.01320 216.59877 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919( 7) --------------------------------------- +--------------------------------------- Iteration 919( 8) --------------------------------------- +--------------------------------------- Iteration 919( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5140.37901 -4579.61707 -4664.80189 172.19313 339.12675 40.50995 + Hartree 2892.08451 3282.28434 3171.14936 84.65838 141.60740 -45.13966 + E(xc) -1794.96024 -1794.70981 -1794.83933 0.02102 0.00348 0.08042 + Local -3481.21902 -4429.35072 -4236.49809 -256.45398 -463.33250 10.03001 + n-local -421.99244 -415.23391 -412.23740 4.49516 11.31865 6.92223 + augment 215.56466 214.37579 214.58173 -0.34654 -2.11444 -1.12231 + Kinetic 7188.75503 7168.77965 7176.84234 -2.67252 -36.20782 -19.75052 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 921( 3) --------------------------------------- +--------------------------------------- Iteration 921( 4) --------------------------------------- +--------------------------------------- Iteration 921( 5) --------------------------------------- +--------------------------------------- Iteration 921( 6) --------------------------------------- +--------------------------------------- Iteration 921( 7) --------------------------------------- +--------------------------------------- Iteration 921( 8) --------------------------------------- +--------------------------------------- Iteration 921( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5159.61586 -4556.32419 -4699.42842 143.44499 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energy without entropy= -555.08431987 energy(sigma->0) = -555.08431987 +--------------------------------------- Iteration 924( 1) --------------------------------------- +--------------------------------------- Iteration 924( 2) --------------------------------------- +--------------------------------------- Iteration 924( 3) --------------------------------------- +--------------------------------------- Iteration 924( 4) --------------------------------------- +--------------------------------------- Iteration 924( 5) --------------------------------------- +--------------------------------------- Iteration 924( 6) --------------------------------------- +--------------------------------------- Iteration 924( 7) --------------------------------------- +--------------------------------------- Iteration 924( 8) --------------------------------------- +--------------------------------------- Iteration 924( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5153.46093 -4534.10153 -4766.35009 152.52720 304.53772 -11.96838 + Hartree 2863.81539 3279.39631 3144.51893 89.96661 144.62480 -59.12418 + E(xc) -1793.07584 -1793.22745 -1793.13817 0.14607 0.24075 0.18124 + Local -3437.70121 -4466.86793 -4114.44231 -243.04755 -435.35133 73.16388 + n-local -424.63332 -412.02982 -418.55101 1.62764 7.09594 3.69443 + augment 215.09632 213.90629 215.28694 -0.22846 -1.89515 -0.79896 + Kinetic 7173.53760 7157.64387 7180.18918 -1.08503 -33.86403 -16.54532 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 0.35083 1.49255 4.28630 -0.09353 -14.61131 -11.39728 + in kB 0.62042 2.63948 7.58004 -0.16539 -25.83918 -20.15537 + external pressure = 3.61 kB Pullay stress = 0.00 kB + direct 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+--------------------------------------- Iteration 925( 3) --------------------------------------- +--------------------------------------- Iteration 925( 4) --------------------------------------- +--------------------------------------- Iteration 925( 5) --------------------------------------- +--------------------------------------- Iteration 925( 6) --------------------------------------- +--------------------------------------- Iteration 925( 7) --------------------------------------- +--------------------------------------- Iteration 925( 8) --------------------------------------- +--------------------------------------- Iteration 925( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5137.23761 -4534.22490 -4794.91238 168.16697 302.82026 -1.29610 + Hartree 2869.79922 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--------------------------------------- +--------------------------------------- Iteration 926( 6) --------------------------------------- +--------------------------------------- Iteration 926( 7) --------------------------------------- +--------------------------------------- Iteration 926( 8) --------------------------------------- +--------------------------------------- Iteration 926( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.42964 -4538.91656 -4825.48895 187.70218 303.93587 16.26600 + Hartree 2879.51369 3264.61573 3117.85621 107.86483 148.95097 -46.77197 + E(xc) -1792.70067 -1792.92587 -1792.78647 0.08060 0.27063 0.14392 + Local -3489.39977 -4445.80242 -4032.06964 -293.91483 -439.35819 34.04401 + n-local -424.15721 -410.97035 -420.90560 3.03378 6.71746 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--------------------------------------- +--------------------------------------- Iteration 927( 8) --------------------------------------- +--------------------------------------- Iteration 927( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.94112 -4547.67981 -4856.47893 209.19352 307.39400 39.69370 + Hartree 2891.90417 3255.16016 3100.51823 117.78247 151.21019 -35.95137 + E(xc) -1792.51797 -1792.74912 -1792.61885 0.02953 0.27150 0.12322 + Local -3526.16603 -4427.33952 -3985.21250 -324.10835 -444.96246 0.73658 + n-local -423.94140 -411.08167 -421.94675 4.22822 6.80951 5.76812 + augment 214.78782 213.77258 215.66671 -0.45260 -1.90570 -0.99427 + Kinetic 7166.50481 7153.50072 7184.03428 -3.37689 -34.21335 -19.37181 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 929( 3) --------------------------------------- +--------------------------------------- Iteration 929( 4) --------------------------------------- +--------------------------------------- Iteration 929( 5) --------------------------------------- +--------------------------------------- Iteration 929( 6) --------------------------------------- +--------------------------------------- Iteration 929( 7) --------------------------------------- +--------------------------------------- Iteration 929( 8) --------------------------------------- +--------------------------------------- Iteration 929( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.38852 -4571.53695 -4911.56548 249.98212 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--------------------------------------- +--------------------------------------- Iteration 933( 3) --------------------------------------- +--------------------------------------- Iteration 933( 4) --------------------------------------- +--------------------------------------- Iteration 933( 5) --------------------------------------- +--------------------------------------- Iteration 933( 6) --------------------------------------- +--------------------------------------- Iteration 933( 7) --------------------------------------- +--------------------------------------- Iteration 933( 8) --------------------------------------- +--------------------------------------- Iteration 933( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.12519 -4602.55425 -4952.68084 279.15530 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--------------------------------------- +--------------------------------------- Iteration 937( 3) --------------------------------------- +--------------------------------------- Iteration 937( 4) --------------------------------------- +--------------------------------------- Iteration 937( 5) --------------------------------------- +--------------------------------------- Iteration 937( 6) --------------------------------------- +--------------------------------------- Iteration 937( 7) --------------------------------------- +--------------------------------------- Iteration 937( 8) --------------------------------------- +--------------------------------------- Iteration 937( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.88935 -4602.44276 -4903.18837 228.91641 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--------------------------------------- +--------------------------------------- Iteration 942( 6) --------------------------------------- +--------------------------------------- Iteration 942( 7) --------------------------------------- +--------------------------------------- Iteration 942( 8) --------------------------------------- +--------------------------------------- Iteration 942( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.23857 -4579.07440 -4818.14305 178.77461 375.99374 -18.24136 + Hartree 2981.67890 3222.50530 3092.70665 107.31628 188.87675 -45.06318 + E(xc) -1794.94039 -1795.30175 -1795.40068 -0.26962 0.27451 0.21790 + Local -3683.61963 -4362.89301 -4005.25769 -287.47446 -547.98178 60.97158 + n-local -424.88063 -406.79431 -413.00734 5.68995 8.23212 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Iteration 945( 3) --------------------------------------- +--------------------------------------- Iteration 945( 4) --------------------------------------- +--------------------------------------- Iteration 945( 5) --------------------------------------- +--------------------------------------- Iteration 945( 6) --------------------------------------- +--------------------------------------- Iteration 945( 7) --------------------------------------- +--------------------------------------- Iteration 945( 8) --------------------------------------- +--------------------------------------- Iteration 945( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.69583 -4562.05651 -4799.60121 167.70880 369.36876 -68.37194 + Hartree 3009.90619 3233.68138 3096.33644 94.94906 195.60269 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--------------------------------------- +--------------------------------------- Iteration 947( 8) --------------------------------------- +--------------------------------------- Iteration 947( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.61860 -4544.77870 -4787.46953 163.94285 370.23073 -55.98483 + Hartree 3020.03779 3252.28514 3097.18037 80.78904 194.85612 -64.24426 + E(xc) -1796.06498 -1796.36975 -1796.39452 -0.37987 0.25210 0.14881 + Local -3734.00532 -4426.20891 -4041.21000 -246.41061 -549.44450 112.72022 + n-local -423.25684 -404.37216 -409.68797 7.40229 7.72096 0.59955 + augment 215.83802 213.04292 214.41973 -0.26211 -1.97578 0.28682 + Kinetic 7205.03871 7161.36888 7188.80184 2.00851 -36.73658 2.75108 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 949( 3) --------------------------------------- +--------------------------------------- Iteration 949( 4) --------------------------------------- +--------------------------------------- Iteration 949( 5) --------------------------------------- +--------------------------------------- Iteration 949( 6) --------------------------------------- +--------------------------------------- Iteration 949( 7) --------------------------------------- +--------------------------------------- Iteration 949( 8) --------------------------------------- +--------------------------------------- Iteration 949( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5040.31843 -4518.44234 -4770.39748 164.19125 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+--------------------------------------- Iteration 953( 3) --------------------------------------- +--------------------------------------- Iteration 953( 4) --------------------------------------- +--------------------------------------- Iteration 953( 5) --------------------------------------- +--------------------------------------- Iteration 953( 6) --------------------------------------- +--------------------------------------- Iteration 953( 7) --------------------------------------- +--------------------------------------- Iteration 953( 8) --------------------------------------- +--------------------------------------- Iteration 953( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.17844 -4444.93684 -4724.85789 171.15943 349.69255 1.73124 + Hartree 2968.41826 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--------------------------------------- +--------------------------------------- Iteration 954( 6) --------------------------------------- +--------------------------------------- Iteration 954( 7) --------------------------------------- +--------------------------------------- Iteration 954( 8) --------------------------------------- +--------------------------------------- Iteration 954( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.20032 -4427.05745 -4714.98361 175.40624 338.35761 -1.03360 + Hartree 2959.49161 3335.72584 3142.30308 61.96234 171.63533 -47.75674 + E(xc) -1797.02313 -1797.18782 -1797.24047 -0.35666 0.01356 0.24648 + Local -3565.40696 -4627.51844 -4156.25637 -233.70592 -498.07711 50.52527 + n-local -423.05596 -402.05916 -406.79421 8.55709 8.46774 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.52514986 eV + + energy without entropy= -553.52514986 energy(sigma->0) = -553.52514986 +--------------------------------------- Iteration 955( 1) --------------------------------------- +--------------------------------------- Iteration 955( 2) --------------------------------------- +--------------------------------------- Iteration 955( 3) --------------------------------------- +--------------------------------------- Iteration 955( 4) --------------------------------------- +--------------------------------------- Iteration 955( 5) --------------------------------------- +--------------------------------------- Iteration 955( 6) --------------------------------------- +--------------------------------------- Iteration 955( 7) --------------------------------------- +--------------------------------------- Iteration 955( 8) --------------------------------------- +--------------------------------------- Iteration 955( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5153.64402 -4411.81555 -4707.65195 181.06116 323.86931 -4.93496 + Hartree 2953.47867 3340.63983 3147.30585 67.69869 168.66913 -45.36443 + E(xc) -1796.98977 -1797.24509 -1797.20480 -0.33619 0.00802 0.30533 + Local -3542.48059 -4646.54221 -4168.16273 -245.00193 -482.01546 51.64104 + n-local -424.15102 -400.85026 -407.10773 8.50447 7.90890 0.96044 + augment 216.07964 212.69781 213.98918 -0.59914 -1.24192 -0.31105 + Kinetic 7217.09388 7164.03461 7186.87155 -4.04620 -22.48121 -8.01898 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 957( 3) --------------------------------------- +--------------------------------------- Iteration 957( 4) --------------------------------------- +--------------------------------------- Iteration 957( 5) --------------------------------------- +--------------------------------------- Iteration 957( 6) --------------------------------------- +--------------------------------------- Iteration 957( 7) --------------------------------------- +--------------------------------------- Iteration 957( 8) --------------------------------------- +--------------------------------------- Iteration 957( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5180.23745 -4394.65461 -4699.46258 194.91254 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959( 7) --------------------------------------- +--------------------------------------- Iteration 959( 8) --------------------------------------- +--------------------------------------- Iteration 959( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5184.83277 -4400.33699 -4693.10356 205.24080 242.02964 3.86734 + Hartree 2950.50703 3346.04136 3147.85610 90.20784 151.43534 -26.49068 + E(xc) -1796.15036 -1796.70201 -1796.43033 -0.36347 0.16916 0.30607 + Local -3511.41772 -4662.05046 -4181.25354 -291.10648 -390.48625 22.76270 + n-local -428.90680 -400.31432 -409.11909 9.18059 2.75143 0.44322 + augment 216.56431 212.93076 214.10220 -0.65179 -0.76721 -0.41493 + Kinetic 7214.17689 7161.72387 7180.74044 -4.47846 -15.51295 -8.87342 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 963( 8) --------------------------------------- +--------------------------------------- Iteration 963( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5142.88915 -4450.71535 -4687.85918 193.21383 223.95185 39.40659 + Hartree 2945.83799 3357.92900 3143.66257 86.64522 131.66330 -21.15073 + E(xc) -1795.58593 -1795.81375 -1795.82371 -0.38509 0.11175 -0.03878 + Local -3540.91902 -4630.84661 -4181.64993 -275.95622 -350.68161 -14.46621 + n-local -425.62254 -406.50816 -408.66415 8.98396 3.44331 5.28127 + augment 216.07941 213.42551 214.01798 -0.55275 -0.93324 -0.56666 + Kinetic 7204.06843 7164.81181 7178.27472 -2.81937 -17.18352 -8.61891 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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energy without entropy= -554.51149042 energy(sigma->0) = -554.51149042 +--------------------------------------- Iteration 964( 1) --------------------------------------- +--------------------------------------- Iteration 964( 2) --------------------------------------- +--------------------------------------- Iteration 964( 3) --------------------------------------- +--------------------------------------- Iteration 964( 4) --------------------------------------- +--------------------------------------- Iteration 964( 5) --------------------------------------- +--------------------------------------- Iteration 964( 6) --------------------------------------- +--------------------------------------- Iteration 964( 7) --------------------------------------- +--------------------------------------- Iteration 964( 8) --------------------------------------- +--------------------------------------- Iteration 964( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. 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+--------------------------------------- Iteration 965( 3) --------------------------------------- +--------------------------------------- Iteration 965( 4) --------------------------------------- +--------------------------------------- Iteration 965( 5) --------------------------------------- +--------------------------------------- Iteration 965( 6) --------------------------------------- +--------------------------------------- Iteration 965( 7) --------------------------------------- +--------------------------------------- Iteration 965( 8) --------------------------------------- +--------------------------------------- Iteration 965( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.03781 -4460.00408 -4709.47067 179.69109 257.71215 31.98895 + Hartree 2939.83273 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--------------------------------------- +--------------------------------------- Iteration 966( 6) --------------------------------------- +--------------------------------------- Iteration 966( 7) --------------------------------------- +--------------------------------------- Iteration 966( 8) --------------------------------------- +--------------------------------------- Iteration 966( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.81922 -4452.66508 -4728.24268 175.55375 278.04435 17.56691 + Hartree 2938.87033 3386.60158 3123.24696 84.99879 127.24972 -52.30752 + E(xc) -1795.11798 -1795.06262 -1795.33640 -0.29561 -0.15316 -0.24060 + Local -3572.63228 -4662.22603 -4123.18848 -257.69520 -392.38140 40.96607 + n-local -422.48482 -410.87850 -408.88640 7.06772 9.34174 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--------------------------------------- +--------------------------------------- Iteration 967( 8) --------------------------------------- +--------------------------------------- Iteration 967( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.66574 -4435.68962 -4751.55279 174.35127 297.02286 -3.78085 + Hartree 2940.20047 3402.49087 3112.14342 88.09569 126.96235 -67.45736 + E(xc) -1795.07567 -1794.96605 -1795.29363 -0.25926 -0.22698 -0.25550 + Local -3586.76645 -4695.51873 -4090.07444 -259.76445 -408.67599 77.27952 + n-local -421.32345 -411.12640 -408.85720 6.38973 11.11735 7.73797 + augment 215.16666 213.57118 214.08371 -0.34240 -1.65261 -0.58939 + Kinetic 7191.46842 7166.43200 7180.84337 -0.20939 -26.37482 -7.89674 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 969( 3) --------------------------------------- +--------------------------------------- Iteration 969( 4) --------------------------------------- +--------------------------------------- Iteration 969( 5) --------------------------------------- +--------------------------------------- Iteration 969( 6) --------------------------------------- +--------------------------------------- Iteration 969( 7) --------------------------------------- +--------------------------------------- Iteration 969( 8) --------------------------------------- +--------------------------------------- Iteration 969( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.48197 -4374.37499 -4806.55102 181.04133 322.13832 -61.30534 + Hartree 2950.16471 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--------------------------------------- +--------------------------------------- Iteration 970( 6) --------------------------------------- +--------------------------------------- Iteration 970( 7) --------------------------------------- +--------------------------------------- Iteration 970( 8) --------------------------------------- +--------------------------------------- Iteration 970( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.60379 -4333.93692 -4835.09428 187.19280 325.08478 -92.54310 + Hartree 2958.09148 3464.27216 3071.17351 104.88773 121.98984 -110.13451 + E(xc) -1795.09408 -1795.11998 -1795.38582 -0.21581 -0.37737 -0.12725 + Local -3629.89542 -4855.30687 -3970.20794 -288.75376 -426.87428 204.19097 + n-local -420.06030 -408.05471 -410.31551 5.78610 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--------------------------------------- +--------------------------------------- Iteration 971( 8) --------------------------------------- +--------------------------------------- Iteration 971( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.42660 -4291.27904 -4862.16808 193.47464 320.80456 -121.55208 + Hartree 2967.16347 3486.66126 3057.07854 110.40144 118.23590 -120.16944 + E(xc) -1795.08806 -1795.23231 -1795.41771 -0.22148 -0.38736 -0.05709 + Local -3642.15904 -4918.01425 -3930.59134 -300.31510 -418.46377 241.03768 + n-local -420.71228 -406.40824 -411.39514 5.79746 14.74563 2.86794 + augment 214.63261 213.12223 214.45874 -0.28763 -2.14371 -0.27311 + Kinetic 7187.14812 7164.02367 7189.96996 0.19360 -33.72530 -4.95801 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 973( 3) --------------------------------------- +--------------------------------------- Iteration 973( 4) --------------------------------------- +--------------------------------------- Iteration 973( 5) --------------------------------------- +--------------------------------------- Iteration 973( 6) --------------------------------------- +--------------------------------------- Iteration 973( 7) --------------------------------------- +--------------------------------------- Iteration 973( 8) --------------------------------------- +--------------------------------------- Iteration 973( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.21951 -4212.98036 -4906.39350 203.42921 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975( 7) --------------------------------------- +--------------------------------------- Iteration 975( 8) --------------------------------------- +--------------------------------------- Iteration 975( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.57098 -4159.66193 -4933.12405 208.85401 262.63087 -171.15896 + Hartree 2998.08145 3559.02190 3019.60707 116.59953 100.75186 -130.93191 + E(xc) -1795.36179 -1795.73852 -1795.70621 -0.33251 -0.24859 0.12826 + Local -3679.13710 -5115.39708 -3826.61381 -321.57435 -346.63070 295.75423 + n-local -422.30137 -401.69432 -414.76645 7.42287 11.71133 -0.99434 + augment 214.74072 212.73341 214.97176 -0.32897 -2.15421 -0.06520 + Kinetic 7188.84394 7159.92081 7197.78782 0.32293 -35.78206 -2.83626 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.87258120 eV + + energy without entropy= -554.87258120 energy(sigma->0) = -554.87258120 +--------------------------------------- Iteration 976( 1) --------------------------------------- +--------------------------------------- Iteration 976( 2) --------------------------------------- +--------------------------------------- Iteration 976( 3) --------------------------------------- +--------------------------------------- Iteration 976( 4) --------------------------------------- +--------------------------------------- Iteration 976( 5) --------------------------------------- +--------------------------------------- Iteration 976( 6) --------------------------------------- +--------------------------------------- Iteration 976( 7) --------------------------------------- +--------------------------------------- Iteration 976( 8) --------------------------------------- +--------------------------------------- Iteration 976( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.16582 -4144.09915 -4940.45682 210.23901 250.11675 -163.47245 + Hartree 3000.33284 3568.86712 3016.78158 115.13039 97.77892 -128.51742 + E(xc) -1795.53282 -1795.88342 -1795.84253 -0.37099 -0.21899 0.12909 + Local -3682.74455 -5140.28449 -3817.02647 -321.37849 -332.06778 285.79795 + n-local -421.96025 -401.43141 -415.05615 8.00862 11.00237 -0.79537 + augment 214.81358 212.70075 215.05103 -0.35014 -2.13916 -0.09127 + Kinetic 7189.99657 7159.38768 7199.19006 0.39834 -35.91320 -3.06298 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.51236 16.02988 19.41352 11.67673 -11.44109 -10.01246 + in kB 18.59043 28.34783 34.33158 20.64956 -20.23284 -17.70640 + external pressure = 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2) --------------------------------------- +--------------------------------------- Iteration 977( 3) --------------------------------------- +--------------------------------------- Iteration 977( 4) --------------------------------------- +--------------------------------------- Iteration 977( 5) --------------------------------------- +--------------------------------------- Iteration 977( 6) --------------------------------------- +--------------------------------------- Iteration 977( 7) --------------------------------------- +--------------------------------------- Iteration 977( 8) --------------------------------------- +--------------------------------------- Iteration 977( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.74718 -4135.15540 -4944.39549 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--------------------------------------- +--------------------------------------- Iteration 979( 8) --------------------------------------- +--------------------------------------- Iteration 979( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.52594 -4132.86515 -4943.80035 212.93846 240.34197 -108.63986 + Hartree 2992.98166 3577.43388 3017.89429 116.36181 95.31536 -120.02439 + E(xc) -1796.03627 -1796.31258 -1796.26491 -0.39764 -0.24284 0.01651 + Local -3674.65375 -5159.90223 -3814.69080 -325.81195 -319.90037 226.92523 + n-local -421.82083 -401.75472 -415.58122 8.54621 11.11456 2.77446 + augment 215.14854 212.81001 215.21297 -0.37070 -2.17809 -0.34844 + Kinetic 7193.71763 7159.47306 7200.60162 0.15923 -36.45866 -5.77411 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 981( 3) --------------------------------------- +--------------------------------------- Iteration 981( 4) --------------------------------------- +--------------------------------------- Iteration 981( 5) --------------------------------------- +--------------------------------------- Iteration 981( 6) --------------------------------------- +--------------------------------------- Iteration 981( 7) --------------------------------------- +--------------------------------------- Iteration 981( 8) --------------------------------------- +--------------------------------------- Iteration 981( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.67679 -4147.26338 -4933.80353 218.52165 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Iteration 983( 7) --------------------------------------- +--------------------------------------- Iteration 983( 8) --------------------------------------- +--------------------------------------- Iteration 983( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5042.76718 -4175.26126 -4916.40537 231.88447 261.19122 -26.31310 + Hartree 2989.98120 3566.45772 3019.68577 148.68755 107.23326 -101.11290 + E(xc) -1796.71405 -1796.79939 -1796.90668 -0.21534 -0.29933 -0.08147 + Local -3681.68426 -5110.77608 -3839.54300 -379.43903 -351.42584 132.68743 + n-local -420.27701 -404.76516 -412.78321 5.71712 12.30692 6.94569 + augment 215.36802 213.26995 214.99484 -0.31663 -2.27974 -0.72473 + Kinetic 7198.33139 7165.09317 7197.53136 -1.67450 -37.91740 -11.34324 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 985( 3) --------------------------------------- +--------------------------------------- Iteration 985( 4) --------------------------------------- +--------------------------------------- Iteration 985( 5) --------------------------------------- +--------------------------------------- Iteration 985( 6) --------------------------------------- +--------------------------------------- Iteration 985( 7) --------------------------------------- +--------------------------------------- Iteration 985( 8) --------------------------------------- +--------------------------------------- Iteration 985( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.87312 -4211.32658 -4893.70749 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987( 7) --------------------------------------- +--------------------------------------- Iteration 987( 8) --------------------------------------- +--------------------------------------- Iteration 987( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.62250 -4247.02434 -4869.82727 278.43751 273.91360 28.78902 + Hartree 3021.03781 3543.96913 3016.03570 189.66962 129.67634 -56.11219 + E(xc) -1796.89811 -1796.92795 -1797.28083 -0.12703 -0.12771 0.13179 + Local -3742.06122 -5021.21654 -3876.86741 -466.69170 -388.43996 32.67073 + n-local -420.60379 -408.03711 -408.33000 5.13878 10.26944 5.07416 + augment 215.35494 213.63173 214.57742 -0.47421 -2.26901 -0.87306 + Kinetic 7199.69016 7170.77505 7193.54964 -4.52002 -39.07569 -15.88559 + Fock 0.00000 0.00000 0.00000 0.00000 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990( 4) --------------------------------------- +--------------------------------------- Iteration 990( 5) --------------------------------------- +--------------------------------------- Iteration 990( 6) --------------------------------------- +--------------------------------------- Iteration 990( 7) --------------------------------------- +--------------------------------------- Iteration 990( 8) --------------------------------------- +--------------------------------------- Iteration 990( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.18518 -4287.51286 -4850.90405 319.54916 293.14194 78.06939 + Hartree 3044.33049 3516.66114 3024.68380 196.22817 151.22002 -12.94725 + E(xc) -1796.98474 -1797.07873 -1797.37394 -0.21811 0.03175 0.31911 + Local -3788.29114 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991( 6) --------------------------------------- +--------------------------------------- Iteration 991( 7) --------------------------------------- +--------------------------------------- Iteration 991( 8) --------------------------------------- +--------------------------------------- Iteration 991( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.25257 -4296.11843 -4853.23221 332.06175 304.70657 98.81447 + Hartree 3048.48446 3505.06452 3029.85838 192.01446 158.58639 1.47907 + E(xc) -1797.04101 -1797.13603 -1797.33742 -0.29576 0.05045 0.36594 + Local -3799.98354 -4931.80108 -3908.35219 -517.92113 -448.72988 -95.05549 + n-local -419.63618 -406.48889 -408.48626 9.07338 8.38062 3.18271 + augment 215.26508 213.40553 214.43636 -0.76834 -2.26938 -1.07699 + Kinetic 7202.35436 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Iteration 993( 1) --------------------------------------- +--------------------------------------- Iteration 993( 2) --------------------------------------- +--------------------------------------- Iteration 993( 3) --------------------------------------- +--------------------------------------- Iteration 993( 4) --------------------------------------- +--------------------------------------- Iteration 993( 5) --------------------------------------- +--------------------------------------- Iteration 993( 6) --------------------------------------- +--------------------------------------- Iteration 993( 7) --------------------------------------- +--------------------------------------- Iteration 993( 8) --------------------------------------- +--------------------------------------- Iteration 993( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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995( 5) --------------------------------------- +--------------------------------------- Iteration 995( 6) --------------------------------------- +--------------------------------------- Iteration 995( 7) --------------------------------------- +--------------------------------------- Iteration 995( 8) --------------------------------------- +--------------------------------------- Iteration 995( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.24414 -4302.60899 -4883.77406 335.91906 359.07068 180.28103 + Hartree 3051.89247 3456.81605 3044.35467 158.14482 181.19113 41.73610 + E(xc) -1797.33587 -1797.58042 -1797.27454 -0.52629 0.00165 0.33221 + Local -3813.44269 -4869.96232 -3898.03778 -482.88978 -522.20732 -212.74079 + n-local -418.68098 -401.06781 -412.32150 13.72375 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--------------------------------------- +--------------------------------------- Iteration 998( 3) --------------------------------------- +--------------------------------------- Iteration 998( 4) --------------------------------------- +--------------------------------------- Iteration 998( 5) --------------------------------------- +--------------------------------------- Iteration 998( 6) --------------------------------------- +--------------------------------------- Iteration 998( 7) --------------------------------------- +--------------------------------------- Iteration 998( 8) --------------------------------------- +--------------------------------------- Iteration 998( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.55371 -4307.23512 -4873.96903 275.03155 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--------------------------------------- +--------------------------------------- Iteration 1000( 8) --------------------------------------- +--------------------------------------- Iteration 1000( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.45779 -4335.51098 -4838.74431 218.36839 374.89525 169.64647 + Hartree 3045.11647 3420.09495 3038.58283 132.22571 193.27899 34.11159 + E(xc) -1797.13954 -1797.75018 -1797.33533 -0.25746 0.00202 0.12359 + Local -3755.04474 -4799.28535 -3929.37457 -350.24347 -550.66425 -194.65898 + n-local -425.87224 -400.52623 -409.82743 6.49886 10.07204 8.28704 + augment 216.50152 213.05402 214.22764 -0.25467 -2.17754 -1.36128 + Kinetic 7218.20620 7167.51467 7184.41423 1.22562 -39.22428 -22.67248 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1002( 2) --------------------------------------- +--------------------------------------- Iteration 1002( 3) --------------------------------------- +--------------------------------------- Iteration 1002( 4) --------------------------------------- +--------------------------------------- Iteration 1002( 5) --------------------------------------- +--------------------------------------- Iteration 1002( 6) --------------------------------------- +--------------------------------------- Iteration 1002( 7) --------------------------------------- +--------------------------------------- Iteration 1002( 8) --------------------------------------- +--------------------------------------- Iteration 1002( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.17597 -4395.58084 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Iteration 1004( 6) --------------------------------------- +--------------------------------------- Iteration 1004( 7) --------------------------------------- +--------------------------------------- Iteration 1004( 8) --------------------------------------- +--------------------------------------- Iteration 1004( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.14667 -4485.48591 -4729.55310 131.51188 325.98245 57.39983 + Hartree 3061.75311 3355.61925 3061.29993 124.66039 191.14405 -1.74387 + E(xc) -1796.43878 -1797.14721 -1796.95020 -0.02026 0.25883 0.16967 + Local -3782.12201 -4592.33117 -4050.76741 -266.07740 -507.27355 -54.93579 + n-local -429.59208 -406.75522 -405.37561 -0.19797 4.97206 3.95231 + augment 217.02072 213.89997 213.69060 0.44473 -1.79995 -0.81260 + 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Iteration 1007( 3) --------------------------------------- +--------------------------------------- Iteration 1007( 4) --------------------------------------- +--------------------------------------- Iteration 1007( 5) --------------------------------------- +--------------------------------------- Iteration 1007( 6) --------------------------------------- +--------------------------------------- Iteration 1007( 7) --------------------------------------- +--------------------------------------- Iteration 1007( 8) --------------------------------------- +--------------------------------------- Iteration 1007( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.15401 -4632.94022 -4664.89529 145.90072 312.34987 -13.41968 + Hartree 3079.53929 3270.84539 3099.68393 124.63023 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--------------------------------------- +--------------------------------------- Iteration 1011( 3) --------------------------------------- +--------------------------------------- Iteration 1011( 4) --------------------------------------- +--------------------------------------- Iteration 1011( 5) --------------------------------------- +--------------------------------------- Iteration 1011( 6) --------------------------------------- +--------------------------------------- Iteration 1011( 7) --------------------------------------- +--------------------------------------- Iteration 1011( 8) --------------------------------------- +--------------------------------------- Iteration 1011( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.36042 -4746.47181 -4643.97579 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7) --------------------------------------- +--------------------------------------- Iteration 1013( 8) --------------------------------------- +--------------------------------------- Iteration 1013( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.26098 -4764.23387 -4650.40214 277.79290 335.10194 19.94778 + Hartree 3085.75836 3168.70844 3117.23371 179.72047 144.58052 -66.27471 + E(xc) -1793.76728 -1794.80909 -1794.33189 -0.36157 -0.06032 -0.16661 + Local -3883.41283 -4131.97648 -4182.10642 -455.65256 -461.30601 53.77625 + n-local -431.58821 -412.43093 -408.81278 7.78176 11.30217 9.26127 + augment 216.77463 214.31889 213.56743 -0.24478 -2.01399 -1.00514 + Kinetic 7206.18183 7168.29984 7154.62318 2.96280 -35.45517 -13.74608 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1015( 3) --------------------------------------- +--------------------------------------- Iteration 1015( 4) --------------------------------------- +--------------------------------------- Iteration 1015( 5) --------------------------------------- +--------------------------------------- Iteration 1015( 6) --------------------------------------- +--------------------------------------- Iteration 1015( 7) --------------------------------------- +--------------------------------------- Iteration 1015( 8) --------------------------------------- +--------------------------------------- Iteration 1015( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.78727 -4769.24480 -4665.34685 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Iteration 1017( 7) --------------------------------------- +--------------------------------------- Iteration 1017( 8) --------------------------------------- +--------------------------------------- Iteration 1017( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.55177 -4771.94036 -4690.82201 334.86754 253.27398 38.96396 + Hartree 3095.61957 3155.64163 3084.20426 221.19227 105.14844 -40.12762 + E(xc) -1793.19376 -1794.27094 -1793.74898 -0.31162 0.01941 0.01569 + Local -3900.43167 -4110.16807 -4109.97240 -552.63015 -343.51603 6.56471 + n-local -432.03290 -411.82235 -410.30251 8.22165 8.20953 7.05973 + augment 216.68983 214.10857 213.77308 -0.57023 -1.74160 -1.02047 + Kinetic 7201.84218 7163.66644 7155.94822 -1.97690 -32.57734 -15.45764 + Fock 0.00000 0.00000 0.00000 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Iteration 1020( 4) --------------------------------------- +--------------------------------------- Iteration 1020( 5) --------------------------------------- +--------------------------------------- Iteration 1020( 6) --------------------------------------- +--------------------------------------- Iteration 1020( 7) --------------------------------------- +--------------------------------------- Iteration 1020( 8) --------------------------------------- +--------------------------------------- Iteration 1020( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.19020 -4784.83430 -4745.63511 361.32437 185.63409 11.10237 + Hartree 3110.96181 3134.07951 3070.68681 229.15326 78.87235 -34.86413 + E(xc) -1793.12791 -1794.01602 -1793.44944 -0.36238 0.00774 0.22051 + Local 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Iteration 1021( 6) --------------------------------------- +--------------------------------------- Iteration 1021( 7) --------------------------------------- +--------------------------------------- Iteration 1021( 8) --------------------------------------- +--------------------------------------- Iteration 1021( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.92682 -4791.81585 -4765.58208 366.70717 170.99940 -1.17974 + Hartree 3115.95982 3124.23396 3069.06809 228.28603 72.77472 -36.70022 + E(xc) -1793.16812 -1793.95858 -1793.37207 -0.39244 -0.02000 0.27362 + Local -3981.47435 -4054.46947 -4029.28030 -587.70729 -233.90603 38.30904 + n-local -427.86563 -411.96886 -414.40054 10.40133 6.49836 2.08174 + augment 216.36501 213.83223 214.16625 -0.80349 -1.51262 -0.75154 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.13554168 eV + + energy without entropy= -554.13554168 energy(sigma->0) = -554.13554168 +--------------------------------------- Iteration 1022( 1) --------------------------------------- +--------------------------------------- Iteration 1022( 2) --------------------------------------- +--------------------------------------- Iteration 1022( 3) --------------------------------------- +--------------------------------------- Iteration 1022( 4) --------------------------------------- +--------------------------------------- Iteration 1022( 5) --------------------------------------- +--------------------------------------- Iteration 1022( 6) --------------------------------------- +--------------------------------------- Iteration 1022( 7) --------------------------------------- +--------------------------------------- Iteration 1022( 8) 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-554.15476922 +--------------------------------------- Iteration 1023( 1) --------------------------------------- +--------------------------------------- Iteration 1023( 2) --------------------------------------- +--------------------------------------- Iteration 1023( 3) --------------------------------------- +--------------------------------------- Iteration 1023( 4) --------------------------------------- +--------------------------------------- Iteration 1023( 5) --------------------------------------- +--------------------------------------- Iteration 1023( 6) --------------------------------------- +--------------------------------------- Iteration 1023( 7) --------------------------------------- +--------------------------------------- Iteration 1023( 8) --------------------------------------- +--------------------------------------- Iteration 1023( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1026( 7) --------------------------------------- +--------------------------------------- Iteration 1026( 8) --------------------------------------- +--------------------------------------- Iteration 1026( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4786.61734 -4804.25724 -4856.88285 349.70360 159.53833 -19.44389 + Hartree 3143.02953 3099.82852 3042.98188 214.38487 62.36131 -50.17016 + E(xc) -1793.46663 -1793.88356 -1793.42040 -0.45504 -0.16285 0.28646 + Local -4088.52485 -4015.08918 -3919.73601 -557.61942 -213.27362 69.31272 + n-local -422.07324 -412.74447 -417.35061 11.04577 8.25479 1.15104 + augment 215.74914 213.54713 214.68803 -0.72455 -1.51659 -0.46532 + Kinetic 7192.98532 7152.77873 7172.63687 -3.92892 -26.60861 -11.44905 + Fock 0.00000 0.00000 0.00000 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1028( 2) --------------------------------------- +--------------------------------------- Iteration 1028( 3) --------------------------------------- +--------------------------------------- Iteration 1028( 4) --------------------------------------- +--------------------------------------- Iteration 1028( 5) --------------------------------------- +--------------------------------------- Iteration 1028( 6) --------------------------------------- +--------------------------------------- Iteration 1028( 7) --------------------------------------- +--------------------------------------- Iteration 1028( 8) --------------------------------------- +--------------------------------------- Iteration 1028( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4773.89021 -4784.75969 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--------------------------------------- +--------------------------------------- Iteration 1029( 5) --------------------------------------- +--------------------------------------- Iteration 1029( 6) --------------------------------------- +--------------------------------------- Iteration 1029( 7) --------------------------------------- +--------------------------------------- Iteration 1029( 8) --------------------------------------- +--------------------------------------- Iteration 1029( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4772.26273 -4770.61575 -4891.22648 325.09078 179.17760 -0.56953 + Hartree 3159.65152 3118.90250 3014.86792 213.34444 71.59220 -57.75572 + E(xc) -1793.95840 -1794.35215 -1794.07159 -0.40758 -0.15049 0.16994 + Local -4119.29451 -4068.90498 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Iteration 1030( 6) --------------------------------------- +--------------------------------------- Iteration 1030( 7) --------------------------------------- +--------------------------------------- Iteration 1030( 8) --------------------------------------- +--------------------------------------- Iteration 1030( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4773.12231 -4755.18561 -4896.05882 319.63147 185.38613 3.71249 + Hartree 3164.75306 3127.55843 3008.42792 214.42970 76.28212 -61.31811 + E(xc) -1794.22411 -1794.64271 -1794.41130 -0.37875 -0.11743 0.14191 + Local -4123.69680 -4093.33944 -3846.16517 -532.14841 -251.53639 60.48441 + n-local -421.27537 -411.42447 -415.38058 8.73949 8.67068 3.96553 + augment 215.36994 213.66314 215.01964 -0.47248 -1.64202 -0.60180 + 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1) --------------------------------------- +--------------------------------------- Iteration 1032( 2) --------------------------------------- +--------------------------------------- Iteration 1032( 3) --------------------------------------- +--------------------------------------- Iteration 1032( 4) --------------------------------------- +--------------------------------------- Iteration 1032( 5) --------------------------------------- +--------------------------------------- Iteration 1032( 6) --------------------------------------- +--------------------------------------- Iteration 1032( 7) --------------------------------------- +--------------------------------------- Iteration 1032( 8) --------------------------------------- +--------------------------------------- Iteration 1032( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1033( 3) --------------------------------------- +--------------------------------------- Iteration 1033( 4) --------------------------------------- +--------------------------------------- Iteration 1033( 5) --------------------------------------- +--------------------------------------- Iteration 1033( 6) --------------------------------------- +--------------------------------------- Iteration 1033( 7) --------------------------------------- +--------------------------------------- Iteration 1033( 8) --------------------------------------- +--------------------------------------- Iteration 1033( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4779.77403 -4718.81664 -4895.30466 315.60654 197.55030 6.67224 + Hartree 3177.43400 3145.65411 3002.03854 211.42237 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--------------------------------------- +--------------------------------------- Iteration 1037( 3) --------------------------------------- +--------------------------------------- Iteration 1037( 4) --------------------------------------- +--------------------------------------- Iteration 1037( 5) --------------------------------------- +--------------------------------------- Iteration 1037( 6) --------------------------------------- +--------------------------------------- Iteration 1037( 7) --------------------------------------- +--------------------------------------- Iteration 1037( 8) --------------------------------------- +--------------------------------------- Iteration 1037( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4746.93234 -4727.07156 -4892.39459 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7) --------------------------------------- +--------------------------------------- Iteration 1039( 8) --------------------------------------- +--------------------------------------- Iteration 1039( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4725.20386 -4742.12496 -4889.73357 337.60584 243.49925 21.91808 + Hartree 3182.70495 3160.05008 3020.32051 204.23251 85.97185 -74.08524 + E(xc) -1796.11074 -1795.98017 -1796.20733 -0.41458 -0.17599 0.20644 + Local -4183.17119 -4146.36293 -3864.05242 -536.86282 -314.22884 58.98751 + n-local -415.12654 -415.18852 -413.95884 9.69866 11.51662 5.62161 + augment 214.94650 214.62720 215.35351 -0.54857 -1.88385 -1.17195 + Kinetic 7184.29713 7174.57875 7191.50303 -2.84788 -32.54820 -21.95218 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1041( 3) --------------------------------------- +--------------------------------------- Iteration 1041( 4) --------------------------------------- +--------------------------------------- Iteration 1041( 5) --------------------------------------- +--------------------------------------- Iteration 1041( 6) --------------------------------------- +--------------------------------------- Iteration 1041( 7) --------------------------------------- +--------------------------------------- Iteration 1041( 8) --------------------------------------- +--------------------------------------- Iteration 1041( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4728.22172 -4747.77412 -4873.35133 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1045( 1) --------------------------------------- +--------------------------------------- Iteration 1045( 2) --------------------------------------- +--------------------------------------- Iteration 1045( 3) --------------------------------------- +--------------------------------------- Iteration 1045( 4) --------------------------------------- +--------------------------------------- Iteration 1045( 5) --------------------------------------- +--------------------------------------- Iteration 1045( 6) --------------------------------------- +--------------------------------------- Iteration 1045( 7) --------------------------------------- +--------------------------------------- Iteration 1045( 8) --------------------------------------- +--------------------------------------- Iteration 1045( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1046( 3) --------------------------------------- +--------------------------------------- Iteration 1046( 4) --------------------------------------- +--------------------------------------- Iteration 1046( 5) --------------------------------------- +--------------------------------------- Iteration 1046( 6) --------------------------------------- +--------------------------------------- Iteration 1046( 7) --------------------------------------- +--------------------------------------- Iteration 1046( 8) --------------------------------------- +--------------------------------------- Iteration 1046( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4852.94910 -4721.67977 -4773.63268 377.73944 231.11599 68.61552 + Hartree 3091.58730 3203.89360 3082.50424 261.85533 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--------------------------------------- +--------------------------------------- Iteration 1050( 3) --------------------------------------- +--------------------------------------- Iteration 1050( 4) --------------------------------------- +--------------------------------------- Iteration 1050( 5) --------------------------------------- +--------------------------------------- Iteration 1050( 6) --------------------------------------- +--------------------------------------- Iteration 1050( 7) --------------------------------------- +--------------------------------------- Iteration 1050( 8) --------------------------------------- +--------------------------------------- Iteration 1050( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.36247 -4705.13750 -4745.19751 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Iteration 1052( 7) --------------------------------------- +--------------------------------------- Iteration 1052( 8) --------------------------------------- +--------------------------------------- Iteration 1052( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.92534 -4692.11508 -4763.92866 351.50342 115.95209 87.08712 + Hartree 3036.45042 3171.51063 3133.93678 217.45462 68.44369 -16.74011 + E(xc) -1794.01697 -1794.47291 -1794.35024 -0.24054 0.49035 0.26688 + Local -3838.75984 -4204.90466 -4102.21169 -561.24556 -182.08571 -63.02573 + n-local -422.62245 -411.36010 -415.01756 8.50255 -1.38825 5.87834 + augment 215.12107 214.09156 214.71918 -0.81355 -0.90585 -1.48273 + Kinetic 7180.21721 7167.01395 7180.93458 -6.75323 -21.68515 -25.50393 + Fock 0.00000 0.00000 0.00000 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1054( 2) --------------------------------------- +--------------------------------------- Iteration 1054( 3) --------------------------------------- +--------------------------------------- Iteration 1054( 4) --------------------------------------- +--------------------------------------- Iteration 1054( 5) --------------------------------------- +--------------------------------------- Iteration 1054( 6) --------------------------------------- +--------------------------------------- Iteration 1054( 7) --------------------------------------- +--------------------------------------- Iteration 1054( 8) --------------------------------------- +--------------------------------------- Iteration 1054( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.71400 -4679.62495 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Iteration 1056( 7) --------------------------------------- +--------------------------------------- Iteration 1056( 8) --------------------------------------- +--------------------------------------- Iteration 1056( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.17834 -4673.85836 -4795.41435 342.46402 211.76057 95.10909 + Hartree 3033.20899 3180.57107 3132.72718 194.98919 89.69916 -12.04858 + E(xc) -1793.55527 -1793.89408 -1793.57380 -0.25957 0.31803 0.24268 + Local -3851.59254 -4227.12807 -4073.95034 -527.49210 -290.37550 -75.94993 + n-local -420.95184 -410.26922 -418.70154 9.70919 4.44829 6.10257 + augment 215.10593 213.54349 214.83411 -0.98321 -1.46990 -1.39225 + Kinetic 7181.82554 7156.03236 7181.59541 -9.43256 -28.96528 -23.52612 + Fock 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.01029 -4668.75442 -4672.93819 344.48903 479.34504 57.48464 + Hartree 3006.89682 3214.05844 3168.91655 195.09021 171.01541 -40.76631 + E(xc) -1793.50482 -1793.90032 -1794.12156 -0.18252 -0.25056 -0.06546 + Local -3743.24489 -4265.85221 -4224.80510 -531.91719 -619.32022 -11.16146 + n-local -426.39712 -412.11156 -410.25749 9.15057 20.11196 8.87151 + augment 215.77556 213.22731 214.39110 -0.86751 -2.80617 -1.10980 + Kinetic 7193.01397 7151.83157 7176.97702 -7.50930 -44.44778 -16.25263 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.30205 -4.72837 14.93513 8.25328 3.64768 -2.99952 + in kB 14.68165 -8.36182 26.41184 14.59540 6.45068 -5.30446 + external pressure = 10.91 kB 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--------------------------------------- +--------------------------------------- Iteration 1063( 3) --------------------------------------- +--------------------------------------- Iteration 1063( 4) --------------------------------------- +--------------------------------------- Iteration 1063( 5) --------------------------------------- +--------------------------------------- Iteration 1063( 6) --------------------------------------- +--------------------------------------- Iteration 1063( 7) --------------------------------------- +--------------------------------------- Iteration 1063( 8) --------------------------------------- +--------------------------------------- Iteration 1063( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.35093 -4659.11686 -4656.21773 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Iteration 1065( 7) --------------------------------------- +--------------------------------------- Iteration 1065( 8) --------------------------------------- +--------------------------------------- Iteration 1065( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.97934 -4629.82339 -4644.57073 369.10898 477.68950 -25.57262 + Hartree 2991.74024 3229.13694 3190.31057 204.88348 196.86535 -75.51967 + E(xc) -1793.69964 -1794.43486 -1794.53478 -0.12810 -0.03325 -0.00588 + Local -3683.14470 -4318.63712 -4274.63144 -566.28331 -647.44718 100.06650 + n-local -430.61101 -409.76431 -410.16909 8.95261 16.13463 5.51409 + augment 216.16741 213.34770 214.48528 -0.81032 -2.68277 -0.64766 + Kinetic 7196.19900 7154.39563 7176.34632 -6.99331 -44.68505 -10.32852 + Fock 0.00000 0.00000 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Iteration 1068( 4) --------------------------------------- +--------------------------------------- Iteration 1068( 5) --------------------------------------- +--------------------------------------- Iteration 1068( 6) --------------------------------------- +--------------------------------------- Iteration 1068( 7) --------------------------------------- +--------------------------------------- Iteration 1068( 8) --------------------------------------- +--------------------------------------- Iteration 1068( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.02940 -4580.48442 -4680.87789 419.80820 408.31341 -98.72458 + Hartree 2996.57675 3255.10929 3191.85184 234.37585 199.72707 -110.20251 + E(xc) -1794.69027 -1795.49612 -1795.28326 -0.10682 0.30781 -0.00170 + Local 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Iteration 1069( 6) --------------------------------------- +--------------------------------------- Iteration 1069( 7) --------------------------------------- +--------------------------------------- Iteration 1069( 8) --------------------------------------- +--------------------------------------- Iteration 1069( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.66833 -4570.16698 -4701.50758 438.70732 385.43707 -112.83191 + Hartree 3002.68001 3261.99136 3188.02196 247.50658 196.47771 -117.52544 + E(xc) -1795.03690 -1795.80863 -1795.47433 -0.11278 0.36565 -0.00677 + Local -3731.45430 -4412.11975 -4220.19204 -678.42714 -566.55923 225.79381 + n-local -426.16081 -406.03849 -413.70495 9.97079 6.83107 3.06324 + augment 215.97658 213.62270 214.67463 -0.72036 -1.98478 -0.28043 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+--------------------------------------- Iteration 1070( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.55844 -4565.81324 -4721.50533 456.08548 366.58076 -120.07031 + Hartree 3010.08727 3266.58491 3183.55429 260.65173 192.02314 -121.21782 + E(xc) -1795.37358 -1796.07335 -1795.63419 -0.12138 0.38146 -0.00955 + Local -3761.50371 -4421.58770 -4197.08885 -709.28117 -545.13592 236.68828 + n-local -424.11635 -405.62852 -414.94011 10.16350 5.85292 2.75539 + augment 215.86444 213.69649 214.70788 -0.68792 -1.84197 -0.24133 + Kinetic 7199.19225 7166.77777 7180.62097 -5.33355 -36.52383 -4.60135 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.36469 14.72916 6.48747 11.47669 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1) --------------------------------------- +--------------------------------------- Iteration 1071( 2) --------------------------------------- +--------------------------------------- Iteration 1071( 3) --------------------------------------- +--------------------------------------- Iteration 1071( 4) --------------------------------------- +--------------------------------------- Iteration 1071( 5) --------------------------------------- +--------------------------------------- Iteration 1071( 6) --------------------------------------- +--------------------------------------- Iteration 1071( 7) --------------------------------------- +--------------------------------------- Iteration 1071( 8) --------------------------------------- +--------------------------------------- Iteration 1071( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1073( 5) --------------------------------------- +--------------------------------------- Iteration 1073( 6) --------------------------------------- +--------------------------------------- Iteration 1073( 7) --------------------------------------- +--------------------------------------- Iteration 1073( 8) --------------------------------------- +--------------------------------------- Iteration 1073( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.13360 -4592.22651 -4746.80099 483.31042 334.41968 -100.18739 + Hartree 3030.64999 3265.54969 3174.48934 285.45606 175.54787 -108.90899 + E(xc) -1796.36407 -1796.62308 -1796.14338 -0.12734 0.24782 -0.04849 + Local -3844.78458 -4397.57455 -4163.91595 -763.45304 -499.30025 205.79434 + n-local -416.95809 -407.40295 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--------------------------------------- +--------------------------------------- Iteration 1074( 8) --------------------------------------- +--------------------------------------- Iteration 1074( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.68656 -4610.73191 -4737.83468 480.61945 328.44130 -83.92422 + Hartree 3033.45586 3260.63817 3173.58809 284.84881 169.54216 -98.62330 + E(xc) -1796.61222 -1796.71681 -1796.33108 -0.12278 0.17733 -0.07122 + Local -3855.81363 -4375.81997 -4170.73764 -760.90517 -487.69348 179.91528 + n-local -415.26235 -408.46782 -415.00101 10.17716 7.23435 3.54216 + augment 215.34851 213.90382 214.39593 -0.49783 -1.54930 -0.25388 + Kinetic 7202.18144 7174.67897 7181.38681 -2.17738 -29.78298 -3.86404 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1076( 3) --------------------------------------- +--------------------------------------- Iteration 1076( 4) --------------------------------------- +--------------------------------------- Iteration 1076( 5) --------------------------------------- +--------------------------------------- Iteration 1076( 6) --------------------------------------- +--------------------------------------- Iteration 1076( 7) --------------------------------------- +--------------------------------------- Iteration 1076( 8) --------------------------------------- +--------------------------------------- Iteration 1076( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.85149 -4647.89371 -4698.56748 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Iteration 1078( 7) --------------------------------------- +--------------------------------------- Iteration 1078( 8) --------------------------------------- +--------------------------------------- Iteration 1078( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.84100 -4667.94465 -4651.63291 419.96891 306.94156 -26.16036 + Hartree 3019.32735 3231.50224 3168.52839 245.97949 147.37173 -49.27585 + E(xc) -1796.57124 -1796.70227 -1796.82053 -0.07322 -0.01169 -0.02190 + Local -3778.01389 -4293.66549 -4240.98206 -662.75418 -444.27056 72.34993 + n-local -419.49858 -410.44543 -405.92419 8.41567 9.26059 3.25538 + augment 215.69100 213.93857 213.63274 -0.33647 -1.55498 -0.23190 + Kinetic 7207.44904 7176.98996 7175.19086 -0.54761 -27.93053 -2.62786 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1080( 3) --------------------------------------- +--------------------------------------- Iteration 1080( 4) --------------------------------------- +--------------------------------------- Iteration 1080( 5) --------------------------------------- +--------------------------------------- Iteration 1080( 6) --------------------------------------- +--------------------------------------- Iteration 1080( 7) --------------------------------------- +--------------------------------------- Iteration 1080( 8) --------------------------------------- +--------------------------------------- Iteration 1080( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.54820 -4659.03765 -4626.04173 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Iteration 1082( 7) --------------------------------------- +--------------------------------------- Iteration 1082( 8) --------------------------------------- +--------------------------------------- Iteration 1082( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5082.66366 -4623.74207 -4639.43962 366.20861 316.73530 -9.32515 + Hartree 3005.04802 3225.61316 3141.55579 223.44014 140.76364 -22.93863 + E(xc) -1795.78123 -1796.68626 -1796.77417 0.06586 -0.03699 0.17988 + Local -3667.14312 -4328.53598 -4220.49956 -586.99604 -443.06517 26.74907 + n-local -430.47322 -405.56495 -401.19378 5.39491 10.28641 0.49964 + augment 216.29265 213.75608 213.37336 -0.27584 -1.79848 -0.09371 + Kinetic 7208.75553 7174.42521 7171.79400 -1.15598 -31.72011 -2.17275 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1084( 2) --------------------------------------- +--------------------------------------- Iteration 1084( 3) --------------------------------------- +--------------------------------------- Iteration 1084( 4) --------------------------------------- +--------------------------------------- Iteration 1084( 5) --------------------------------------- +--------------------------------------- Iteration 1084( 6) --------------------------------------- +--------------------------------------- Iteration 1084( 7) --------------------------------------- +--------------------------------------- Iteration 1084( 8) --------------------------------------- +--------------------------------------- Iteration 1084( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1089( 1) --------------------------------------- +--------------------------------------- Iteration 1089( 2) --------------------------------------- +--------------------------------------- Iteration 1089( 3) --------------------------------------- +--------------------------------------- Iteration 1089( 4) --------------------------------------- +--------------------------------------- Iteration 1089( 5) --------------------------------------- +--------------------------------------- Iteration 1089( 6) --------------------------------------- +--------------------------------------- Iteration 1089( 7) --------------------------------------- +--------------------------------------- Iteration 1089( 8) --------------------------------------- +--------------------------------------- Iteration 1089( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1091( 5) --------------------------------------- +--------------------------------------- Iteration 1091( 6) --------------------------------------- +--------------------------------------- Iteration 1091( 7) --------------------------------------- +--------------------------------------- Iteration 1091( 8) --------------------------------------- +--------------------------------------- Iteration 1091( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.41546 -4556.26650 -4777.16996 401.69003 354.42807 53.41901 + Hartree 3007.13171 3243.94447 3121.35517 222.18575 152.17517 -35.18054 + E(xc) -1796.70549 -1796.91360 -1796.58617 -0.04530 -0.06399 0.07480 + Local -3726.68291 -4407.20367 -4080.87951 -613.74386 -486.52539 -13.01009 + n-local -420.98067 -404.44497 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--------------------------------------- +--------------------------------------- Iteration 1092( 8) --------------------------------------- +--------------------------------------- Iteration 1092( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5017.96915 -4558.97225 -4770.16716 388.01057 336.84688 53.56771 + Hartree 3000.87751 3249.45906 3119.97014 206.60475 153.69434 -33.86060 + E(xc) -1796.97402 -1796.99726 -1796.80571 -0.07198 -0.00001 0.08201 + Local -3716.46038 -4410.93146 -4086.18959 -583.79743 -473.28565 -14.41749 + n-local -419.60473 -405.79723 -412.64520 9.49665 10.09716 5.93972 + augment 215.79394 213.54121 214.68588 -0.96991 -1.85086 -0.66176 + Kinetic 7206.54062 7166.58578 7189.03446 -12.12289 -30.59640 -10.08326 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.67705 -4556.32996 -4761.49238 368.90945 317.25069 50.38691 + Hartree 2993.49370 3258.25923 3116.09578 189.99490 155.90407 -33.12002 + E(xc) -1797.23729 -1797.11630 -1797.07166 -0.08712 0.08056 0.09490 + Local -3698.58104 -4423.32224 -4089.93653 -547.90856 -459.13795 -12.25180 + n-local -418.74616 -406.67023 -411.10062 9.76151 8.08464 5.58717 + augment 215.79777 213.53697 214.65851 -1.00344 -1.66751 -0.65222 + Kinetic 7207.96878 7166.63540 7190.32053 -12.86420 -27.99521 -10.10409 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 30.79152 11.76568 18.24644 6.80254 -7.48070 -0.05917 + in kB 54.45285 20.80685 32.26767 12.02986 -13.22914 -0.10463 + external pressure = 35.84 kB 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--------------------------------------- +--------------------------------------- Iteration 1094( 3) --------------------------------------- +--------------------------------------- Iteration 1094( 4) --------------------------------------- +--------------------------------------- Iteration 1094( 5) --------------------------------------- +--------------------------------------- Iteration 1094( 6) --------------------------------------- +--------------------------------------- Iteration 1094( 7) --------------------------------------- +--------------------------------------- Iteration 1094( 8) --------------------------------------- +--------------------------------------- Iteration 1094( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.71959 -4546.95650 -4752.98542 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Iteration 1096( 7) --------------------------------------- +--------------------------------------- Iteration 1096( 8) --------------------------------------- +--------------------------------------- Iteration 1096( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5101.34620 -4507.99515 -4742.44363 297.91501 266.64176 24.71241 + Hartree 2966.77712 3298.75884 3091.13414 150.71977 164.39521 -38.68119 + E(xc) -1797.52911 -1797.32963 -1797.61090 -0.04905 0.31266 0.16860 + Local -3603.57091 -4512.99780 -4078.71222 -440.48484 -425.63267 16.78986 + n-local -421.22520 -407.10270 -406.58831 8.15294 2.44000 3.93167 + augment 216.09882 213.40772 214.54462 -0.96550 -1.12067 -0.56567 + Kinetic 7212.38268 7165.24942 7191.30287 -13.13393 -20.86877 -9.64850 + Fock 0.00000 0.00000 0.00000 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1098( 2) --------------------------------------- +--------------------------------------- Iteration 1098( 3) --------------------------------------- +--------------------------------------- Iteration 1098( 4) --------------------------------------- +--------------------------------------- Iteration 1098( 5) --------------------------------------- +--------------------------------------- Iteration 1098( 6) --------------------------------------- +--------------------------------------- Iteration 1098( 7) --------------------------------------- +--------------------------------------- Iteration 1098( 8) --------------------------------------- +--------------------------------------- Iteration 1098( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.46846 -4451.10056 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--------------------------------------- +--------------------------------------- Iteration 1102( 3) --------------------------------------- +--------------------------------------- Iteration 1102( 4) --------------------------------------- +--------------------------------------- Iteration 1102( 5) --------------------------------------- +--------------------------------------- Iteration 1102( 6) --------------------------------------- +--------------------------------------- Iteration 1102( 7) --------------------------------------- +--------------------------------------- Iteration 1102( 8) --------------------------------------- +--------------------------------------- Iteration 1102( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5227.41169 -4369.80450 -4784.52088 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--------------------------------------- +--------------------------------------- Iteration 1104( 8) --------------------------------------- +--------------------------------------- Iteration 1104( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5206.58257 -4383.95611 -4812.94808 222.53861 333.50039 48.47550 + Hartree 2942.92019 3327.33673 3049.22776 107.31703 176.61581 -32.02509 + E(xc) -1795.54871 -1795.93283 -1795.90462 -0.13185 0.10668 0.14723 + Local -3483.74818 -4655.12471 -3965.94568 -324.01926 -497.69676 -12.82969 + n-local -430.41724 -399.76704 -409.84662 7.91308 6.69914 5.68574 + augment 216.66847 212.43317 214.62662 -1.05909 -1.34922 -0.86129 + Kinetic 7211.53636 7149.40002 7186.20668 -13.53826 -24.63317 -14.61476 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1106( 3) --------------------------------------- +--------------------------------------- Iteration 1106( 4) --------------------------------------- +--------------------------------------- Iteration 1106( 5) --------------------------------------- +--------------------------------------- Iteration 1106( 6) --------------------------------------- +--------------------------------------- Iteration 1106( 7) --------------------------------------- +--------------------------------------- Iteration 1106( 8) --------------------------------------- +--------------------------------------- Iteration 1106( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5161.41383 -4432.85306 -4833.31618 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--------------------------------------- +--------------------------------------- Iteration 1108( 8) --------------------------------------- +--------------------------------------- Iteration 1108( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.96075 -4496.17692 -4843.41858 187.39719 382.05892 90.02572 + Hartree 2978.39105 3255.70954 3048.59537 47.57095 189.30378 14.34268 + E(xc) -1794.33317 -1794.52966 -1794.43693 -0.33734 -0.07944 0.27767 + Local -3612.30080 -4472.05278 -3937.65120 -225.26708 -555.91254 -102.10476 + n-local -426.79252 -403.92851 -413.77270 11.02617 10.89108 4.19404 + augment 216.15695 212.39246 214.60804 -1.01797 -1.71393 -0.87996 + Kinetic 7204.01029 7144.54495 7181.73887 -11.97808 -28.47088 -16.47838 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.28325 -4526.57855 -4846.98778 174.38709 378.40462 98.35667 + Hartree 2985.56920 3241.81465 3046.51334 36.05292 187.80704 23.83950 + E(xc) -1794.11557 -1794.23755 -1794.15642 -0.34669 -0.08512 0.30671 + Local -3641.68263 -4429.06243 -3932.05460 -200.85331 -551.37090 -120.16696 + n-local -425.58644 -405.37097 -414.12383 10.92311 10.90500 3.84510 + augment 216.00204 212.46524 214.53740 -0.93957 -1.73304 -0.87020 + Kinetic 7202.15806 7144.74679 7179.99152 -10.94848 -28.52997 -16.55990 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.83422 0.54998 10.49244 8.27508 -4.60238 -11.24908 + in kB 24.46494 0.97261 18.55522 14.63395 -8.13902 -19.89328 + external pressure = 14.66 kB 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--------------------------------------- +--------------------------------------- Iteration 1110( 3) --------------------------------------- +--------------------------------------- Iteration 1110( 4) --------------------------------------- +--------------------------------------- Iteration 1110( 5) --------------------------------------- +--------------------------------------- Iteration 1110( 6) --------------------------------------- +--------------------------------------- Iteration 1110( 7) --------------------------------------- +--------------------------------------- Iteration 1110( 8) --------------------------------------- +--------------------------------------- Iteration 1110( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.27743 -4553.67949 -4850.21873 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Iteration 1112( 7) --------------------------------------- +--------------------------------------- Iteration 1112( 8) --------------------------------------- +--------------------------------------- Iteration 1112( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.94180 -4595.64539 -4852.08694 133.19507 335.84927 117.17183 + Hartree 2993.57724 3215.48867 3041.41888 18.26121 169.59695 36.57253 + E(xc) -1793.47244 -1793.50155 -1793.34106 -0.31907 -0.05491 0.33954 + Local -3691.83809 -4337.81386 -3922.08502 -144.35235 -493.15634 -151.49437 + n-local -423.16255 -408.33438 -415.40452 9.04259 9.64086 3.53166 + augment 215.58635 212.78725 214.31711 -0.63118 -1.69357 -0.84199 + Kinetic 7195.60938 7147.37853 7173.89474 -6.60318 -27.57135 -15.88172 + Fock 0.00000 0.00000 0.00000 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Iteration 1114( 2) --------------------------------------- +--------------------------------------- Iteration 1114( 3) --------------------------------------- +--------------------------------------- Iteration 1114( 4) --------------------------------------- +--------------------------------------- Iteration 1114( 5) --------------------------------------- +--------------------------------------- Iteration 1114( 6) --------------------------------------- +--------------------------------------- Iteration 1114( 7) --------------------------------------- +--------------------------------------- Iteration 1114( 8) --------------------------------------- +--------------------------------------- Iteration 1114( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.34060 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--------------------------------------- +--------------------------------------- Iteration 1115( 5) --------------------------------------- +--------------------------------------- Iteration 1115( 6) --------------------------------------- +--------------------------------------- Iteration 1115( 7) --------------------------------------- +--------------------------------------- Iteration 1115( 8) --------------------------------------- +--------------------------------------- Iteration 1115( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.80930 -4641.18656 -4828.67444 89.66416 277.96861 115.45992 + Hartree 2983.07698 3203.01008 3051.00918 16.76941 147.49009 23.53559 + E(xc) -1793.27154 -1793.24958 -1793.15049 -0.24389 0.07308 0.27999 + Local -3684.67594 -4285.84116 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Iteration 1116( 6) --------------------------------------- +--------------------------------------- Iteration 1116( 7) --------------------------------------- +--------------------------------------- Iteration 1116( 8) --------------------------------------- +--------------------------------------- Iteration 1116( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.75656 -4656.17160 -4813.77989 76.02785 262.88738 109.25494 + Hartree 2976.53868 3197.10349 3058.31792 15.86655 142.79002 16.35299 + E(xc) -1793.26552 -1793.23067 -1793.16721 -0.23042 0.13135 0.26294 + Local -3672.07254 -4267.07834 -3974.10795 -91.13055 -396.85436 -121.95900 + n-local -421.30522 -410.78061 -411.99069 5.29033 5.34681 4.27729 + augment 214.98560 213.23646 213.77647 -0.12808 -1.50037 -0.67434 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.97579118 eV + + energy without entropy= -553.97579118 energy(sigma->0) = -553.97579118 +--------------------------------------- Iteration 1117( 1) --------------------------------------- +--------------------------------------- Iteration 1117( 2) --------------------------------------- +--------------------------------------- Iteration 1117( 3) --------------------------------------- +--------------------------------------- Iteration 1117( 4) --------------------------------------- +--------------------------------------- Iteration 1117( 5) --------------------------------------- +--------------------------------------- Iteration 1117( 6) --------------------------------------- +--------------------------------------- Iteration 1117( 7) --------------------------------------- +--------------------------------------- Iteration 1117( 8) --------------------------------------- +--------------------------------------- Iteration 1117( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.87245 -4671.41516 -4796.73143 64.47023 251.91819 101.46104 + Hartree 2969.28930 3189.14333 3066.94120 13.68872 139.66943 9.68121 + E(xc) -1793.25001 -1793.22765 -1793.17869 -0.23446 0.18554 0.25557 + Local -3655.91370 -4245.67385 -3998.76097 -78.33478 -383.25500 -107.73693 + n-local -421.29891 -411.11406 -411.28788 4.88055 4.46254 3.93459 + augment 214.89078 213.37372 213.68280 -0.03851 -1.46291 -0.59834 + Kinetic 7187.19065 7158.83538 7168.46751 2.85449 -26.68085 -10.80477 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 12.80845 -3.30549 5.90534 7.28624 -15.16307 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--------------------------------------- +--------------------------------------- Iteration 1118( 2) --------------------------------------- +--------------------------------------- Iteration 1118( 3) --------------------------------------- +--------------------------------------- Iteration 1118( 4) --------------------------------------- +--------------------------------------- Iteration 1118( 5) --------------------------------------- +--------------------------------------- Iteration 1118( 6) --------------------------------------- +--------------------------------------- Iteration 1118( 7) --------------------------------------- +--------------------------------------- Iteration 1118( 8) --------------------------------------- +--------------------------------------- Iteration 1118( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1119( 3) --------------------------------------- +--------------------------------------- Iteration 1119( 4) --------------------------------------- +--------------------------------------- Iteration 1119( 5) --------------------------------------- +--------------------------------------- Iteration 1119( 6) --------------------------------------- +--------------------------------------- Iteration 1119( 7) --------------------------------------- +--------------------------------------- Iteration 1119( 8) --------------------------------------- +--------------------------------------- Iteration 1119( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.97253 -4699.15388 -4760.69718 51.11640 244.84100 85.98513 + Hartree 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1120( 5) --------------------------------------- +--------------------------------------- Iteration 1120( 6) --------------------------------------- +--------------------------------------- Iteration 1120( 7) --------------------------------------- +--------------------------------------- Iteration 1120( 8) --------------------------------------- +--------------------------------------- Iteration 1120( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5077.80763 -4709.50568 -4744.20222 50.27827 248.82351 79.63034 + Hartree 2951.29618 3161.23689 3092.26318 2.82812 136.29726 -0.52222 + E(xc) -1793.31866 -1793.47176 -1793.38685 -0.33404 0.23763 0.25455 + Local -3605.36233 -4182.73486 -4073.01913 -53.07583 -375.65551 -77.60717 + n-local -423.03273 -410.69925 -409.98485 5.71674 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--------------------------------------- +--------------------------------------- Iteration 1121( 8) --------------------------------------- +--------------------------------------- Iteration 1121( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5086.36220 -4716.71218 -4730.36998 53.56774 256.96392 74.00386 + Hartree 2949.04030 3154.78530 3097.77591 1.08842 136.07311 -1.11045 + E(xc) -1793.47752 -1793.68785 -1793.61361 -0.37220 0.20706 0.24960 + Local -3595.40509 -4169.58543 -4090.79021 -54.00765 -382.31563 -72.07582 + n-local -423.34028 -410.33198 -409.16781 6.25977 4.78676 2.69509 + augment 214.87707 213.72706 213.41534 0.03654 -1.63481 -0.25835 + Kinetic 7187.02594 7168.01559 7165.20323 6.44817 -30.03668 -5.37664 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 1123( 3) --------------------------------------- +--------------------------------------- Iteration 1123( 4) --------------------------------------- +--------------------------------------- Iteration 1123( 5) --------------------------------------- +--------------------------------------- Iteration 1123( 6) --------------------------------------- +--------------------------------------- Iteration 1123( 7) --------------------------------------- +--------------------------------------- Iteration 1123( 8) --------------------------------------- +--------------------------------------- Iteration 1123( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.06780 -4722.50147 -4715.65524 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Iteration 1125( 7) --------------------------------------- +--------------------------------------- Iteration 1125( 8) --------------------------------------- +--------------------------------------- Iteration 1125( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.48946 -4720.97422 -4721.46890 108.00671 313.65953 46.12623 + Hartree 2963.20571 3146.18144 3099.87061 33.46214 141.81833 -7.13807 + E(xc) -1794.40236 -1794.62351 -1794.65829 -0.38534 0.00138 0.23240 + Local -3619.57565 -4155.95132 -4098.78747 -139.29342 -439.23761 -40.93301 + n-local -423.37092 -409.81943 -407.16362 7.80471 9.73546 1.62366 + augment 215.21973 213.73016 213.38453 -0.11225 -1.97721 0.07399 + Kinetic 7195.17465 7170.58660 7168.12355 4.87079 -33.76513 -0.00362 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1128( 5) --------------------------------------- +--------------------------------------- Iteration 1128( 6) --------------------------------------- +--------------------------------------- Iteration 1128( 7) --------------------------------------- +--------------------------------------- Iteration 1128( 8) --------------------------------------- +--------------------------------------- Iteration 1128( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.57838 -4708.19302 -4745.99121 190.97734 359.60806 20.63796 + Hartree 2995.28401 3146.03823 3102.56176 104.06122 156.06444 -18.23932 + E(xc) -1795.28186 -1795.46333 -1795.49790 -0.19255 -0.14308 0.19694 + Local -3700.00320 -4164.69168 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Iteration 1129( 6) --------------------------------------- +--------------------------------------- Iteration 1129( 7) --------------------------------------- +--------------------------------------- Iteration 1129( 8) --------------------------------------- +--------------------------------------- Iteration 1129( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.79511 -4701.79967 -4752.75069 224.71273 368.20724 12.61283 + Hartree 3007.28652 3147.25663 3106.38241 130.22031 160.71455 -21.21356 + E(xc) -1795.69040 -1795.88172 -1795.93673 -0.12326 -0.17223 0.18510 + Local -3730.62131 -4171.05451 -4079.21975 -353.82253 -510.00591 5.32641 + n-local -421.60684 -407.56850 -408.28892 6.03160 13.12305 1.39519 + augment 215.54412 213.43588 213.79388 -0.29109 -2.01727 0.26465 + 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Iteration 1132( 3) --------------------------------------- +--------------------------------------- Iteration 1132( 4) --------------------------------------- +--------------------------------------- Iteration 1132( 5) --------------------------------------- +--------------------------------------- Iteration 1132( 6) --------------------------------------- +--------------------------------------- Iteration 1132( 7) --------------------------------------- +--------------------------------------- Iteration 1132( 8) --------------------------------------- +--------------------------------------- Iteration 1132( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.63539 -4688.49375 -4771.14379 324.20279 348.62592 -8.36952 + Hartree 3032.30141 3144.53552 3116.00702 188.43929 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Iteration 1135( 1) --------------------------------------- +--------------------------------------- Iteration 1135( 2) --------------------------------------- +--------------------------------------- Iteration 1135( 3) --------------------------------------- +--------------------------------------- Iteration 1135( 4) --------------------------------------- +--------------------------------------- Iteration 1135( 5) --------------------------------------- +--------------------------------------- Iteration 1135( 6) --------------------------------------- +--------------------------------------- Iteration 1135( 7) --------------------------------------- +--------------------------------------- Iteration 1135( 8) --------------------------------------- +--------------------------------------- Iteration 1135( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1137( 5) --------------------------------------- +--------------------------------------- Iteration 1137( 6) --------------------------------------- +--------------------------------------- Iteration 1137( 7) --------------------------------------- +--------------------------------------- Iteration 1137( 8) --------------------------------------- +--------------------------------------- Iteration 1137( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.38307 -4708.74262 -4789.95736 360.22020 227.01191 35.31178 + Hartree 3050.39878 3102.27398 3116.42008 185.44700 132.60217 26.30082 + E(xc) -1796.41585 -1797.18058 -1796.94613 -0.22500 0.16687 0.45309 + Local -3841.28780 -4114.06621 -4060.38229 -536.82611 -354.85894 -69.74530 + n-local -421.23647 -399.99376 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--------------------------------------- +--------------------------------------- Iteration 1138( 8) --------------------------------------- +--------------------------------------- Iteration 1138( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.13362 -4713.76361 -4792.01903 341.75044 212.78727 66.76172 + Hartree 3050.08346 3094.36276 3116.75224 176.25281 126.51111 41.83909 + E(xc) -1796.27955 -1797.08018 -1796.77515 -0.25160 0.16714 0.43686 + Local -3841.72287 -4100.47532 -4058.94925 -510.24412 -335.18550 -115.62868 + n-local -421.22690 -399.18369 -410.78038 9.84295 2.51926 -1.63363 + augment 215.25586 212.69437 214.34478 -0.52988 -0.85823 0.18070 + Kinetic 7202.56551 7165.44854 7193.26874 -2.69437 -17.98783 1.30735 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1140( 2) --------------------------------------- +--------------------------------------- Iteration 1140( 3) --------------------------------------- +--------------------------------------- Iteration 1140( 4) --------------------------------------- +--------------------------------------- Iteration 1140( 5) --------------------------------------- +--------------------------------------- Iteration 1140( 6) --------------------------------------- +--------------------------------------- Iteration 1140( 7) --------------------------------------- +--------------------------------------- Iteration 1140( 8) --------------------------------------- +--------------------------------------- Iteration 1140( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.21735 -4712.54329 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--------------------------------------- +--------------------------------------- Iteration 1141( 5) --------------------------------------- +--------------------------------------- Iteration 1141( 6) --------------------------------------- +--------------------------------------- Iteration 1141( 7) --------------------------------------- +--------------------------------------- Iteration 1141( 8) --------------------------------------- +--------------------------------------- Iteration 1141( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.95058 -4705.48219 -4795.60284 268.37799 205.92937 191.44222 + Hartree 3038.01210 3096.04651 3119.95329 156.02456 116.00609 84.89904 + E(xc) -1795.80499 -1796.61403 -1796.18439 -0.17723 0.09034 0.24198 + Local -3817.60310 -4107.62562 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Iteration 1142( 6) --------------------------------------- +--------------------------------------- Iteration 1142( 7) --------------------------------------- +--------------------------------------- Iteration 1142( 8) --------------------------------------- +--------------------------------------- Iteration 1142( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.04790 -4694.87587 -4794.92256 248.52679 211.41165 233.30594 + Hartree 3032.38821 3105.94878 3120.99778 153.68323 114.37813 95.76146 + E(xc) -1795.66904 -1796.45871 -1796.04356 -0.13047 0.04407 0.17082 + Local -3804.44663 -4127.27124 -4061.08288 -402.89431 -319.63784 -325.38431 + n-local -422.15116 -398.75864 -413.62691 5.13077 4.48846 7.00050 + augment 215.45507 212.45201 214.70584 -0.16127 -0.92252 -0.54649 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.05524344 eV + + energy without entropy= -554.05524344 energy(sigma->0) = -554.05524344 +--------------------------------------- Iteration 1143( 1) --------------------------------------- +--------------------------------------- Iteration 1143( 2) --------------------------------------- +--------------------------------------- Iteration 1143( 3) --------------------------------------- +--------------------------------------- Iteration 1143( 4) --------------------------------------- +--------------------------------------- Iteration 1143( 5) --------------------------------------- +--------------------------------------- Iteration 1143( 6) --------------------------------------- +--------------------------------------- Iteration 1143( 7) --------------------------------------- +--------------------------------------- Iteration 1143( 8) --------------------------------------- +--------------------------------------- Iteration 1143( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.95426 -4681.71951 -4793.36962 235.17173 217.46039 270.22627 + Hartree 3027.08615 3119.00966 3121.53804 153.20809 112.98781 104.25614 + E(xc) -1795.55988 -1796.32196 -1795.94877 -0.09738 -0.00641 0.11566 + Local -3790.68289 -4152.82409 -4062.96521 -390.30967 -322.98859 -367.87818 + n-local -422.77675 -399.45401 -413.88681 4.25169 5.48756 9.01530 + augment 215.59111 212.47550 214.78786 -0.10768 -1.00489 -0.73015 + Kinetic 7202.98489 7155.54076 7192.05640 1.59726 -17.53954 -10.00524 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.46118 13.47915 18.98469 3.71405 -5.60366 4.99981 + in kB 32.64742 23.83703 33.57322 6.56806 -9.90971 8.84184 + external pressure = 30.02 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.025250 1.525822 -1.670246 + 4.76415 4.97101 3.19187 0.066989 -0.878063 0.985624 + -4.73236 8.40964 6.85132 0.180220 0.296315 0.772130 + -0.30570 1.70374 2.66005 -0.248952 -0.630618 0.167805 + 2.44638 2.54434 9.64040 2.902477 2.012306 -1.076481 + -3.32787 8.13615 9.52441 0.451109 -0.108053 -1.207957 + 7.58126 0.08816 4.68795 0.705908 0.493516 -0.930991 + 3.25814 3.93518 5.42577 0.237603 -0.113505 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+--------------------------------------- Iteration 1144( 1) --------------------------------------- +--------------------------------------- Iteration 1144( 2) --------------------------------------- +--------------------------------------- Iteration 1144( 3) --------------------------------------- +--------------------------------------- Iteration 1144( 4) --------------------------------------- +--------------------------------------- Iteration 1144( 5) --------------------------------------- +--------------------------------------- Iteration 1144( 6) --------------------------------------- +--------------------------------------- Iteration 1144( 7) --------------------------------------- +--------------------------------------- Iteration 1144( 8) --------------------------------------- +--------------------------------------- Iteration 1144( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1145( 3) --------------------------------------- +--------------------------------------- Iteration 1145( 4) --------------------------------------- +--------------------------------------- Iteration 1145( 5) --------------------------------------- +--------------------------------------- Iteration 1145( 6) --------------------------------------- +--------------------------------------- Iteration 1145( 7) --------------------------------------- +--------------------------------------- Iteration 1145( 8) --------------------------------------- +--------------------------------------- Iteration 1145( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.63146 -4650.79645 -4789.78755 229.84514 223.63618 321.36758 + Hartree 3018.79507 3148.07302 3120.44170 155.25247 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--------------------------------------- +--------------------------------------- Iteration 1146( 6) --------------------------------------- +--------------------------------------- Iteration 1146( 7) --------------------------------------- +--------------------------------------- Iteration 1146( 8) --------------------------------------- +--------------------------------------- Iteration 1146( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.47431 -4634.47732 -4788.49120 236.03253 221.57225 333.38894 + Hartree 3015.96905 3161.27451 3118.71567 156.32511 107.52342 116.63079 + E(xc) -1795.34586 -1796.06553 -1795.82190 -0.10974 -0.07472 0.09860 + Local -3749.59159 -4240.77560 -4064.99390 -393.32757 -319.13200 -437.41984 + n-local -425.54797 -401.36182 -413.82484 4.40066 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--------------------------------------- +--------------------------------------- Iteration 1149( 3) --------------------------------------- +--------------------------------------- Iteration 1149( 4) --------------------------------------- +--------------------------------------- Iteration 1149( 5) --------------------------------------- +--------------------------------------- Iteration 1149( 6) --------------------------------------- +--------------------------------------- Iteration 1149( 7) --------------------------------------- +--------------------------------------- Iteration 1149( 8) --------------------------------------- +--------------------------------------- Iteration 1149( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5040.06405 -4591.23605 -4786.36297 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0.154138 0.113045 -0.136808 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.07987598 eV + + energy without entropy= -555.07987598 energy(sigma->0) = -555.07987598 +--------------------------------------- Iteration 1151( 1) --------------------------------------- +--------------------------------------- Iteration 1151( 2) --------------------------------------- +--------------------------------------- Iteration 1151( 3) --------------------------------------- +--------------------------------------- Iteration 1151( 4) --------------------------------------- +--------------------------------------- Iteration 1151( 5) --------------------------------------- +--------------------------------------- Iteration 1151( 6) --------------------------------------- +--------------------------------------- Iteration 1151( 7) --------------------------------------- +--------------------------------------- Iteration 1151( 8) --------------------------------------- +--------------------------------------- Iteration 1151( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.59921 -4572.83265 -4791.11008 271.44253 186.66249 291.60134 + Hartree 3002.06899 3197.92287 3104.30117 145.99111 92.74354 109.93898 + E(xc) -1795.13086 -1795.96040 -1795.82238 -0.32946 0.07694 0.53473 + Local -3685.00140 -4338.91106 -4048.82805 -412.22707 -269.69100 -391.30660 + n-local -429.34196 -402.63641 -412.42464 9.37144 4.88801 6.06372 + augment 216.09723 213.07640 215.10117 -0.39839 -1.32537 -1.39948 + Kinetic 7198.92821 7155.78893 7190.43131 0.33315 -23.49840 -27.02211 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -555.03155852 eV + + energy without entropy= -555.03155852 energy(sigma->0) = -555.03155852 +--------------------------------------- Iteration 1152( 1) --------------------------------------- +--------------------------------------- Iteration 1152( 2) --------------------------------------- +--------------------------------------- Iteration 1152( 3) --------------------------------------- +--------------------------------------- Iteration 1152( 4) --------------------------------------- +--------------------------------------- Iteration 1152( 5) --------------------------------------- +--------------------------------------- Iteration 1152( 6) --------------------------------------- +--------------------------------------- Iteration 1152( 7) --------------------------------------- +--------------------------------------- Iteration 1152( 8) --------------------------------------- +--------------------------------------- Iteration 1152( 9) 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Iteration 1154( 4) --------------------------------------- +--------------------------------------- Iteration 1154( 5) --------------------------------------- +--------------------------------------- Iteration 1154( 6) --------------------------------------- +--------------------------------------- Iteration 1154( 7) --------------------------------------- +--------------------------------------- Iteration 1154( 8) --------------------------------------- +--------------------------------------- Iteration 1154( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.01932 -4569.12630 -4817.43008 242.45407 180.06409 268.57359 + Hartree 2981.80952 3205.27105 3097.69715 136.71544 88.68404 98.93760 + E(xc) -1795.00364 -1795.65012 -1795.35983 -0.29472 0.12423 0.62605 + Local 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Iteration 1155( 6) --------------------------------------- +--------------------------------------- Iteration 1155( 7) --------------------------------------- +--------------------------------------- Iteration 1155( 8) --------------------------------------- +--------------------------------------- Iteration 1155( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.36142 -4573.66060 -4826.79357 226.94402 180.31971 270.58967 + Hartree 2973.63656 3208.27668 3096.83793 135.94916 88.78858 94.95780 + E(xc) -1794.89256 -1795.41546 -1795.07149 -0.24511 0.13646 0.57817 + Local -3661.19227 -4352.07266 -4008.95663 -362.35939 -258.10834 -355.09935 + n-local -423.50352 -403.97164 -416.27603 7.06274 4.10914 5.95286 + augment 215.33337 213.25694 214.98882 -0.20207 -1.37111 -1.65710 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.18075927 eV + + energy without entropy= -555.18075927 energy(sigma->0) = -555.18075927 +--------------------------------------- Iteration 1156( 1) --------------------------------------- +--------------------------------------- Iteration 1156( 2) --------------------------------------- +--------------------------------------- Iteration 1156( 3) --------------------------------------- +--------------------------------------- Iteration 1156( 4) --------------------------------------- +--------------------------------------- Iteration 1156( 5) --------------------------------------- +--------------------------------------- Iteration 1156( 6) --------------------------------------- +--------------------------------------- Iteration 1156( 7) --------------------------------------- +--------------------------------------- Iteration 1156( 8) 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Iteration 1159( 5) --------------------------------------- +--------------------------------------- Iteration 1159( 6) --------------------------------------- +--------------------------------------- Iteration 1159( 7) --------------------------------------- +--------------------------------------- Iteration 1159( 8) --------------------------------------- +--------------------------------------- Iteration 1159( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.13281 -4593.76680 -4824.45218 190.45162 189.49528 283.02066 + Hartree 2943.69212 3230.78188 3107.02748 144.63350 95.51241 73.85655 + E(xc) -1794.63624 -1794.72250 -1794.37537 -0.05519 0.15668 0.30228 + Local -3638.68179 -4360.31166 -4019.30027 -339.32232 -274.70537 -341.54594 + n-local -419.48670 -408.82112 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5045.59061 -4601.21744 -4793.70730 209.52283 202.27266 261.62052 + Hartree 2932.98891 3238.91893 3121.00008 153.01170 102.96997 55.62956 + E(xc) -1794.79516 -1794.79734 -1794.52179 -0.03624 0.19063 0.21321 + Local -3614.82440 -4362.78004 -4061.21727 -364.71397 -295.62895 -301.22949 + n-local -419.48938 -410.83691 -418.42359 2.71468 4.37768 11.57427 + augment 215.38732 213.98378 214.93912 -0.02463 -1.48796 -1.98800 + Kinetic 7187.28079 7164.18010 7179.99066 3.95474 -28.49812 -33.55312 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.73028 4.22388 4.83272 4.42911 -15.80409 -7.73304 + in kB 31.35488 7.46967 8.54637 7.83260 -27.94854 -13.67539 + external pressure = 15.79 kB 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1162( 2) --------------------------------------- +--------------------------------------- Iteration 1162( 3) --------------------------------------- +--------------------------------------- Iteration 1162( 4) --------------------------------------- +--------------------------------------- Iteration 1162( 5) --------------------------------------- +--------------------------------------- Iteration 1162( 6) --------------------------------------- +--------------------------------------- Iteration 1162( 7) --------------------------------------- +--------------------------------------- Iteration 1162( 8) --------------------------------------- +--------------------------------------- Iteration 1162( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.40058 -4606.04063 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Iteration 1164( 7) --------------------------------------- +--------------------------------------- Iteration 1164( 8) --------------------------------------- +--------------------------------------- Iteration 1164( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5096.10033 -4618.05861 -4708.31920 287.72612 244.21763 177.00613 + Hartree 2925.09676 3228.85497 3153.85192 170.52123 117.18997 18.44107 + E(xc) -1795.04016 -1795.17964 -1795.11093 -0.14561 0.19957 0.22930 + Local -3560.85962 -4336.46745 -4174.05675 -452.35286 -350.23854 -182.83999 + n-local -423.64128 -411.70949 -414.13189 6.80672 5.65457 9.10338 + augment 215.89274 214.27582 214.78052 -0.54166 -1.69443 -1.75506 + Kinetic 7191.80701 7167.00002 7177.50516 -2.60873 -32.41694 -30.42806 + Fock 0.00000 0.00000 0.00000 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Iteration 1167( 4) --------------------------------------- +--------------------------------------- Iteration 1167( 5) --------------------------------------- +--------------------------------------- Iteration 1167( 6) --------------------------------------- +--------------------------------------- Iteration 1167( 7) --------------------------------------- +--------------------------------------- Iteration 1167( 8) --------------------------------------- +--------------------------------------- Iteration 1167( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5162.05611 -4631.36729 -4603.52999 379.66503 307.83997 71.89049 + Hartree 2922.91996 3206.98554 3196.76358 198.11646 129.77401 -22.33221 + E(xc) -1795.23752 -1795.77418 -1795.94393 -0.26726 0.07423 0.32775 + Local 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Iteration 1168( 6) --------------------------------------- +--------------------------------------- Iteration 1168( 7) --------------------------------------- +--------------------------------------- Iteration 1168( 8) --------------------------------------- +--------------------------------------- Iteration 1168( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5176.40985 -4632.85545 -4577.62469 402.22624 327.76874 45.50951 + Hartree 2921.57301 3203.75933 3209.49854 208.22031 132.82989 -34.86683 + E(xc) -1795.31907 -1795.95910 -1796.16953 -0.27412 0.02344 0.32618 + Local -3485.27496 -4295.36479 -4353.84290 -597.00803 -442.01249 -4.72407 + n-local -431.74340 -409.77037 -405.50783 12.11008 11.10629 4.24173 + augment 216.44802 214.32319 214.30439 -1.15167 -2.18854 -1.32227 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.33148041 eV + + energy without entropy= -555.33148041 energy(sigma->0) = -555.33148041 +--------------------------------------- Iteration 1169( 1) --------------------------------------- +--------------------------------------- Iteration 1169( 2) --------------------------------------- +--------------------------------------- Iteration 1169( 3) --------------------------------------- +--------------------------------------- Iteration 1169( 4) --------------------------------------- +--------------------------------------- Iteration 1169( 5) --------------------------------------- +--------------------------------------- Iteration 1169( 6) --------------------------------------- +--------------------------------------- Iteration 1169( 7) --------------------------------------- +--------------------------------------- Iteration 1169( 8) --------------------------------------- +--------------------------------------- Iteration 1169( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5182.40043 -4633.72691 -4560.08960 418.28722 344.21702 26.58637 + Hartree 2919.76051 3204.40675 3219.83808 217.35639 135.08565 -46.12721 + E(xc) -1795.42144 -1796.10725 -1796.34402 -0.26437 -0.01798 0.29719 + Local -3477.76989 -4295.57004 -4381.34721 -622.17144 -459.17702 25.13132 + n-local -432.28946 -409.81777 -404.63429 12.44948 12.33174 4.23555 + augment 216.46324 214.37505 214.22762 -1.19488 -2.30246 -1.26532 + Kinetic 7198.60081 7173.78036 7175.63552 -11.84973 -40.45618 -23.67446 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 3.71615 14.11301 24.05890 12.61266 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Iteration 1170( 1) --------------------------------------- +--------------------------------------- Iteration 1170( 2) --------------------------------------- +--------------------------------------- Iteration 1170( 3) --------------------------------------- +--------------------------------------- Iteration 1170( 4) --------------------------------------- +--------------------------------------- Iteration 1170( 5) --------------------------------------- +--------------------------------------- Iteration 1170( 6) --------------------------------------- +--------------------------------------- Iteration 1170( 7) --------------------------------------- +--------------------------------------- Iteration 1170( 8) --------------------------------------- +--------------------------------------- Iteration 1170( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------------------- + free energy TOTEN = -555.21140575 eV + + energy without entropy= -555.21140575 energy(sigma->0) = -555.21140575 +--------------------------------------- Iteration 1174( 1) --------------------------------------- +--------------------------------------- Iteration 1174( 2) --------------------------------------- +--------------------------------------- Iteration 1174( 3) --------------------------------------- +--------------------------------------- Iteration 1174( 4) --------------------------------------- +--------------------------------------- Iteration 1174( 5) --------------------------------------- +--------------------------------------- Iteration 1174( 6) --------------------------------------- +--------------------------------------- Iteration 1174( 7) --------------------------------------- +--------------------------------------- Iteration 1174( 8) --------------------------------------- +--------------------------------------- Iteration 1174( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.84251 -4668.45511 -4572.04393 415.17840 357.30271 7.89116 + Hartree 2926.95050 3230.48333 3244.09105 232.21840 136.76013 -79.74696 + E(xc) -1796.31041 -1796.45241 -1796.64104 -0.18287 -0.01675 -0.03308 + Local -3581.71077 -4295.76486 -4398.30720 -637.88694 -473.82059 80.05346 + n-local -420.71112 -412.89339 -406.26138 10.64588 13.22811 7.95040 + augment 215.39351 214.63947 213.93547 -0.94571 -2.51026 -1.07030 + Kinetic 7194.70142 7183.23487 7177.76382 -10.59209 -42.44494 -17.30077 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.24343 11.56469 19.30960 8.43506 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Iteration 1176( 3) --------------------------------------- +--------------------------------------- Iteration 1176( 4) --------------------------------------- +--------------------------------------- Iteration 1176( 5) --------------------------------------- +--------------------------------------- Iteration 1176( 6) --------------------------------------- +--------------------------------------- Iteration 1176( 7) --------------------------------------- +--------------------------------------- Iteration 1176( 8) --------------------------------------- +--------------------------------------- Iteration 1176( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.27076 -4710.20040 -4582.25429 398.61484 351.00206 -8.72828 + Hartree 2945.39787 3214.74513 3255.20461 230.07842 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--------------------------------------- +--------------------------------------- Iteration 1177( 6) --------------------------------------- +--------------------------------------- Iteration 1177( 7) --------------------------------------- +--------------------------------------- Iteration 1177( 8) --------------------------------------- +--------------------------------------- Iteration 1177( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.97314 -4734.36936 -4579.42817 390.84608 351.41122 -24.86791 + Hartree 2957.11047 3199.66149 3263.06466 229.32195 141.47081 -91.67160 + E(xc) -1796.32168 -1796.28678 -1796.23937 -0.14686 0.03000 -0.05538 + Local -3699.58386 -4201.64883 -4413.73780 -613.25722 -474.07379 120.82282 + n-local -414.43361 -412.87961 -409.16299 8.89302 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--------------------------------------- +--------------------------------------- Iteration 1178( 8) --------------------------------------- +--------------------------------------- Iteration 1178( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.99570 -4757.42181 -4570.02736 383.84486 355.05933 -45.06013 + Hartree 2969.24254 3182.86957 3272.37954 228.98579 144.67672 -95.40255 + E(xc) -1796.29032 -1796.27253 -1796.17935 -0.12323 0.04032 -0.01536 + Local -3730.79216 -4161.87596 -4432.58843 -606.80639 -480.91876 142.24418 + n-local -413.46308 -412.49956 -409.01031 8.14760 12.14050 5.32389 + augment 214.51252 214.29370 213.76142 -0.52631 -2.44037 -0.47607 + Kinetic 7189.95007 7183.82316 7179.94270 -5.41179 -41.11170 -8.16449 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.65397 -4776.57619 -4554.91095 377.92615 361.56548 -66.96908 + Hartree 2980.42047 3166.97894 3282.65243 229.26111 148.00458 -98.61422 + E(xc) -1796.27977 -1796.30366 -1796.19143 -0.09502 0.04136 0.04423 + Local -3753.14748 -4126.59486 -4457.47981 -602.01906 -490.34840 164.55952 + n-local -413.16574 -411.97178 -408.30065 7.44567 12.15140 3.58144 + augment 214.41402 214.14123 213.66805 -0.44259 -2.44418 -0.27870 + Kinetic 7190.36124 7183.29721 7180.70906 -4.37263 -40.98273 -5.70003 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.72158 9.74370 16.91950 7.70362 -12.01250 -3.37684 + in kB 49.02385 17.23111 29.92107 13.62337 -21.24334 -5.97173 + external pressure = 32.06 kB 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1180( 2) --------------------------------------- +--------------------------------------- Iteration 1180( 3) --------------------------------------- +--------------------------------------- Iteration 1180( 4) --------------------------------------- +--------------------------------------- Iteration 1180( 5) --------------------------------------- +--------------------------------------- Iteration 1180( 6) --------------------------------------- +--------------------------------------- Iteration 1180( 7) --------------------------------------- +--------------------------------------- Iteration 1180( 8) --------------------------------------- +--------------------------------------- Iteration 1180( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.80336 -4789.29731 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7) --------------------------------------- +--------------------------------------- Iteration 1182( 8) --------------------------------------- +--------------------------------------- Iteration 1182( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.36196 -4789.39731 -4499.90921 373.58332 383.53613 -109.82213 + Hartree 2994.89154 3142.41642 3309.73849 238.14480 153.33303 -102.15067 + E(xc) -1796.04360 -1796.37932 -1796.18337 -0.00968 0.00030 0.19875 + Local -3747.46018 -4085.60313 -4537.26388 -608.55680 -515.10019 205.09398 + n-local -416.89615 -409.49323 -406.63344 5.89947 13.45553 -0.79458 + augment 214.65318 213.76300 213.57802 -0.36480 -2.47002 0.13009 + Kinetic 7194.26136 7179.05474 7181.17601 -3.13511 -40.14102 -0.78462 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1184( 3) --------------------------------------- +--------------------------------------- Iteration 1184( 4) --------------------------------------- +--------------------------------------- Iteration 1184( 5) --------------------------------------- +--------------------------------------- Iteration 1184( 6) --------------------------------------- +--------------------------------------- Iteration 1184( 7) --------------------------------------- +--------------------------------------- Iteration 1184( 8) --------------------------------------- +--------------------------------------- Iteration 1184( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.79254 -4758.41577 -4472.01734 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Iteration 1186( 6) --------------------------------------- +--------------------------------------- Iteration 1186( 7) --------------------------------------- +--------------------------------------- Iteration 1186( 8) --------------------------------------- +--------------------------------------- Iteration 1186( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5071.78831 -4713.09909 -4458.23441 413.18033 359.93813 -45.58611 + Hartree 2979.53211 3178.80302 3318.46334 268.00114 143.30336 -81.49277 + E(xc) -1795.66132 -1796.53227 -1796.32877 0.00981 0.01748 0.04857 + Local -3647.31388 -4190.91588 -4584.22132 -676.53785 -482.66985 125.71977 + n-local -427.23127 -406.44686 -404.49323 6.70990 12.25141 2.77761 + augment 215.81082 213.47366 213.75384 -0.71100 -2.15931 -0.16871 + 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--------------------------------------- +--------------------------------------- Iteration 1187( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.57540 -4691.91370 -4460.53851 429.02376 343.20375 -13.17645 + Hartree 2979.61077 3192.44670 3315.11823 273.42929 138.89702 -69.91188 + E(xc) -1795.71858 -1796.62481 -1796.45115 -0.01382 0.02990 -0.00680 + Local -3638.93605 -4224.31977 -4578.25588 -696.13269 -463.01597 83.95471 + n-local -428.51819 -406.18140 -404.18534 7.55382 11.37092 4.43117 + augment 216.06490 213.40806 213.81661 -0.86939 -2.01581 -0.32333 + Kinetic 7206.44568 7168.50389 7180.05798 -9.64048 -33.17658 -5.53445 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1189( 3) --------------------------------------- +--------------------------------------- Iteration 1189( 4) --------------------------------------- +--------------------------------------- Iteration 1189( 5) --------------------------------------- +--------------------------------------- Iteration 1189( 6) --------------------------------------- +--------------------------------------- Iteration 1189( 7) --------------------------------------- +--------------------------------------- Iteration 1189( 8) --------------------------------------- +--------------------------------------- Iteration 1189( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.97737 -4661.81922 -4489.06746 462.86841 304.19984 52.69987 + Hartree 2994.87547 3210.93888 3299.16560 275.76405 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--------------------------------------- +--------------------------------------- Iteration 1190( 6) --------------------------------------- +--------------------------------------- Iteration 1190( 7) --------------------------------------- +--------------------------------------- Iteration 1190( 8) --------------------------------------- +--------------------------------------- Iteration 1190( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.81127 -4654.12742 -4513.84148 478.76329 285.04716 80.74021 + Hartree 3010.99589 3214.06908 3286.15968 272.29547 126.01500 -24.73468 + E(xc) -1795.99174 -1796.76844 -1796.55501 -0.15701 0.06249 -0.06244 + Local -3708.58121 -4279.69615 -4498.76485 -736.72747 -398.19009 -51.14577 + n-local -428.44054 -406.15535 -406.74879 11.83911 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--------------------------------------- +--------------------------------------- Iteration 1191( 8) --------------------------------------- +--------------------------------------- Iteration 1191( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.59351 -4651.05780 -4542.53748 492.01212 268.31184 102.65155 + Hartree 3031.77945 3213.19270 3270.51315 266.15747 122.46704 -9.68394 + E(xc) -1796.07546 -1796.77551 -1796.52841 -0.21958 0.06621 -0.03712 + Local -3759.20924 -4280.80183 -4455.79914 -740.85573 -379.94136 -87.95036 + n-local -427.57280 -406.40062 -408.15319 13.45661 7.37705 7.99487 + augment 216.59382 213.19024 214.26605 -1.57736 -1.39056 -0.76599 + Kinetic 7214.55637 7161.73134 7181.98548 -19.10037 -24.32986 -12.02620 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.29064771 eV + + energy without entropy= -554.29064771 energy(sigma->0) = -554.29064771 +--------------------------------------- Iteration 1192( 1) --------------------------------------- +--------------------------------------- Iteration 1192( 2) --------------------------------------- +--------------------------------------- Iteration 1192( 3) --------------------------------------- +--------------------------------------- Iteration 1192( 4) --------------------------------------- +--------------------------------------- Iteration 1192( 5) --------------------------------------- +--------------------------------------- Iteration 1192( 6) --------------------------------------- +--------------------------------------- Iteration 1192( 7) --------------------------------------- +--------------------------------------- Iteration 1192( 8) --------------------------------------- +--------------------------------------- Iteration 1192( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.13816 -4652.17374 -4571.86205 500.75174 255.33348 117.35342 + Hartree 3055.28057 3208.88231 3253.54702 257.96511 119.47572 3.12452 + E(xc) -1796.14107 -1796.77114 -1796.49239 -0.28234 0.06210 0.00693 + Local -3815.80125 -4274.57663 -4410.65966 -738.76981 -365.58119 -115.81043 + n-local -426.52313 -406.29906 -409.33621 14.91510 6.79714 7.67205 + augment 216.57307 213.13901 214.31268 -1.69989 -1.27687 -0.80337 + Kinetic 7215.34180 7160.74086 7182.61426 -20.47235 -22.66808 -12.87091 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 25.36465 9.71443 18.89646 12.40755 -7.85769 -1.32779 + in kB 44.85577 17.17935 33.41719 21.94197 -13.89583 -2.34812 + external pressure = 31.82 kB 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--------------------------------------- +--------------------------------------- Iteration 1193( 3) --------------------------------------- +--------------------------------------- Iteration 1193( 4) --------------------------------------- +--------------------------------------- Iteration 1193( 5) --------------------------------------- +--------------------------------------- Iteration 1193( 6) --------------------------------------- +--------------------------------------- Iteration 1193( 7) --------------------------------------- +--------------------------------------- Iteration 1193( 8) --------------------------------------- +--------------------------------------- Iteration 1193( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.23547 -4656.87212 -4598.67213 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Iteration 1195( 7) --------------------------------------- +--------------------------------------- Iteration 1195( 8) --------------------------------------- +--------------------------------------- Iteration 1195( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.10032 -4673.74997 -4637.64407 480.70170 246.10916 119.34063 + Hartree 3117.56431 3185.35934 3209.40083 227.44756 116.47014 15.89954 + E(xc) -1796.21575 -1796.73038 -1796.32990 -0.38763 0.01481 0.15789 + Local -3963.05894 -4229.34962 -4302.23358 -685.87334 -354.54220 -132.30731 + n-local -423.63683 -406.02754 -410.85702 16.35148 6.86913 6.04304 + augment 216.23522 213.08615 214.17412 -1.67843 -1.15627 -0.90273 + Kinetic 7214.80409 7161.51114 7182.81307 -19.32607 -20.72677 -14.94497 + Fock 0.00000 0.00000 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Iteration 1198( 4) --------------------------------------- +--------------------------------------- Iteration 1198( 5) --------------------------------------- +--------------------------------------- Iteration 1198( 6) --------------------------------------- +--------------------------------------- Iteration 1198( 7) --------------------------------------- +--------------------------------------- Iteration 1198( 8) --------------------------------------- +--------------------------------------- Iteration 1198( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.77676 -4699.84570 -4663.38759 372.25965 269.36757 78.45004 + Hartree 3134.27437 3175.93835 3182.11429 192.59995 124.16469 -16.56763 + E(xc) -1796.23243 -1796.70229 -1796.15342 -0.23227 -0.00229 0.14979 + Local 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Iteration 1199( 6) --------------------------------------- +--------------------------------------- Iteration 1199( 7) --------------------------------------- +--------------------------------------- Iteration 1199( 8) --------------------------------------- +--------------------------------------- Iteration 1199( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4855.73699 -4704.14150 -4667.73609 323.06129 278.58081 59.54284 + Hartree 3129.77647 3181.89637 3174.10215 179.74299 127.51811 -34.05368 + E(xc) -1796.31146 -1796.74248 -1796.18743 -0.13974 -0.00184 0.10714 + Local -4010.50122 -4201.73352 -4234.70833 -494.54799 -394.61149 -20.76320 + n-local -420.14970 -407.73547 -411.22232 8.14215 8.20989 6.78434 + augment 215.72345 213.66703 213.84224 -0.76839 -1.33037 -1.14461 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.37926207 eV + + energy without entropy= -554.37926207 energy(sigma->0) = -554.37926207 +--------------------------------------- Iteration 1200( 1) --------------------------------------- +--------------------------------------- Iteration 1200( 2) --------------------------------------- +--------------------------------------- Iteration 1200( 3) --------------------------------------- +--------------------------------------- Iteration 1200( 4) --------------------------------------- +--------------------------------------- Iteration 1200( 5) --------------------------------------- +--------------------------------------- Iteration 1200( 6) --------------------------------------- +--------------------------------------- Iteration 1200( 7) --------------------------------------- +--------------------------------------- Iteration 1200( 8) --------------------------------------- +--------------------------------------- Iteration 1200( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.94381 -4705.70772 -4671.08767 273.84587 286.64361 38.99106 + Hartree 3122.33272 3192.20265 3166.07963 166.65442 130.44327 -52.57793 + E(xc) -1796.45324 -1796.82615 -1796.29043 -0.04461 -0.00333 0.05796 + Local -4002.58630 -4213.01731 -4222.05790 -436.89658 -404.50652 19.05614 + n-local -419.20159 -408.75262 -411.07576 5.36757 8.59429 7.19636 + augment 215.64957 213.90364 213.80632 -0.49671 -1.41110 -1.16873 + Kinetic 7207.30931 7174.90132 7177.12471 -4.65530 -25.09307 -17.81512 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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5) --------------------------------------- +--------------------------------------- Iteration 1203( 6) --------------------------------------- +--------------------------------------- Iteration 1203( 7) --------------------------------------- +--------------------------------------- Iteration 1203( 8) --------------------------------------- +--------------------------------------- Iteration 1203( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.02534 -4704.67438 -4672.02040 172.28974 301.30556 -27.59182 + Hartree 3098.96146 3230.73195 3144.58919 135.72930 138.51419 -103.68611 + E(xc) -1797.07440 -1797.23821 -1796.85961 0.16520 0.01486 -0.05057 + Local -3972.82161 -4259.28368 -4195.56470 -313.95103 -425.42819 136.99229 + n-local -417.22833 -412.17143 -409.89350 -0.14926 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--------------------------------------- +--------------------------------------- Iteration 1204( 8) --------------------------------------- +--------------------------------------- Iteration 1204( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.39860 -4705.99856 -4667.26190 164.35989 305.52107 -48.87659 + Hartree 3095.69322 3240.42813 3139.38614 131.34038 142.85874 -117.50916 + E(xc) -1797.27161 -1797.37756 -1797.12313 0.18190 0.03827 -0.07919 + Local -3967.96167 -4269.26520 -4193.40004 -302.47393 -434.17781 171.79400 + n-local -417.13827 -413.56467 -409.05117 -0.58427 9.07261 7.54487 + augment 215.75144 214.85199 213.91177 0.17127 -1.70944 -1.09010 + Kinetic 7205.09450 7187.45820 7174.21242 4.10189 -29.96540 -17.04453 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.32647 -4707.82536 -4660.85505 170.50943 311.84772 -68.40009 + Hartree 3095.83791 3247.24098 3135.64201 130.67487 148.56868 -129.42804 + E(xc) -1797.43784 -1797.49625 -1797.41261 0.16364 0.06049 -0.10783 + Local -3967.49646 -4275.46867 -4194.16089 -307.55445 -446.54974 202.99653 + n-local -417.32608 -414.89141 -407.12229 -0.10510 8.90744 7.61502 + augment 215.84483 215.02818 213.92859 0.18863 -1.76069 -1.07409 + Kinetic 7205.56824 7189.11919 7174.27878 4.81790 -30.99225 -16.77471 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.43693 12.47947 21.07135 -1.30508 -9.91834 -5.17320 + in kB 55.59422 22.06915 37.26334 -2.30795 -17.53996 -9.14847 + external pressure = 38.31 kB 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--------------------------------------- +--------------------------------------- Iteration 1206( 3) --------------------------------------- +--------------------------------------- Iteration 1206( 4) --------------------------------------- +--------------------------------------- Iteration 1206( 5) --------------------------------------- +--------------------------------------- Iteration 1206( 6) --------------------------------------- +--------------------------------------- Iteration 1206( 7) --------------------------------------- +--------------------------------------- Iteration 1206( 8) --------------------------------------- +--------------------------------------- Iteration 1206( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.94633 -4708.24110 -4655.41782 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Iteration 1208( 7) --------------------------------------- +--------------------------------------- Iteration 1208( 8) --------------------------------------- +--------------------------------------- Iteration 1208( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.10827 -4695.66090 -4659.68650 245.19953 352.33323 -109.42911 + Hartree 3105.80338 3251.34345 3134.27268 146.47998 169.03648 -150.93132 + E(xc) -1797.50231 -1797.57058 -1797.80612 -0.04335 0.01715 -0.11566 + Local -3975.49097 -4290.03087 -4193.07088 -392.06764 -506.27436 265.07055 + n-local -419.90024 -416.58393 -404.91229 4.97035 10.43283 6.98257 + augment 216.14749 215.21144 214.17141 -0.05132 -1.97873 -1.10293 + Kinetic 7206.59039 7187.50448 7176.94240 3.81242 -34.27425 -17.53550 + Fock 0.00000 0.00000 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TOTEN = -554.79470315 eV + + energy without entropy= -554.79470315 energy(sigma->0) = -554.79470315 +--------------------------------------- Iteration 1209( 1) --------------------------------------- +--------------------------------------- Iteration 1209( 2) --------------------------------------- +--------------------------------------- Iteration 1209( 3) --------------------------------------- +--------------------------------------- Iteration 1209( 4) --------------------------------------- +--------------------------------------- Iteration 1209( 5) --------------------------------------- +--------------------------------------- Iteration 1209( 6) --------------------------------------- +--------------------------------------- Iteration 1209( 7) --------------------------------------- +--------------------------------------- Iteration 1209( 8) --------------------------------------- +--------------------------------------- Iteration 1209( 9) --------------------------------------- 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Iteration 1210( 2) --------------------------------------- +--------------------------------------- Iteration 1210( 3) --------------------------------------- +--------------------------------------- Iteration 1210( 4) --------------------------------------- +--------------------------------------- Iteration 1210( 5) --------------------------------------- +--------------------------------------- Iteration 1210( 6) --------------------------------------- +--------------------------------------- Iteration 1210( 7) --------------------------------------- +--------------------------------------- Iteration 1210( 8) --------------------------------------- +--------------------------------------- Iteration 1210( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4877.41567 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--------------------------------------- +--------------------------------------- Iteration 1211( 5) --------------------------------------- +--------------------------------------- Iteration 1211( 6) --------------------------------------- +--------------------------------------- Iteration 1211( 7) --------------------------------------- +--------------------------------------- Iteration 1211( 8) --------------------------------------- +--------------------------------------- Iteration 1211( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4889.49911 -4634.52898 -4708.65210 324.05800 405.25752 -108.19083 + Hartree 3101.92776 3250.56496 3132.68275 174.23884 180.24242 -150.32314 + E(xc) -1796.96319 -1797.37570 -1797.31137 -0.23924 -0.13960 -0.06346 + Local -3947.86623 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Iteration 1212( 6) --------------------------------------- +--------------------------------------- Iteration 1212( 7) --------------------------------------- +--------------------------------------- Iteration 1212( 8) --------------------------------------- +--------------------------------------- Iteration 1212( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.43962 -4610.40196 -4729.69818 337.11458 414.78076 -97.63269 + Hartree 3094.08616 3253.64637 3127.58253 183.17904 179.68011 -145.79148 + E(xc) -1796.68511 -1797.23553 -1797.08279 -0.25171 -0.16434 -0.06368 + Local -3925.71300 -4366.14032 -4125.92966 -515.29387 -572.81837 251.13207 + n-local -423.93091 -409.94588 -410.23520 9.77491 15.03749 7.32876 + augment 216.14983 214.46880 214.80067 -0.41997 -2.42964 -1.42701 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.07473510 eV + + energy without entropy= -555.07473510 energy(sigma->0) = -555.07473510 +--------------------------------------- Iteration 1213( 1) --------------------------------------- +--------------------------------------- Iteration 1213( 2) --------------------------------------- +--------------------------------------- Iteration 1213( 3) --------------------------------------- +--------------------------------------- Iteration 1213( 4) --------------------------------------- +--------------------------------------- Iteration 1213( 5) --------------------------------------- +--------------------------------------- Iteration 1213( 6) --------------------------------------- +--------------------------------------- Iteration 1213( 7) --------------------------------------- +--------------------------------------- Iteration 1213( 8) --------------------------------------- +--------------------------------------- Iteration 1213( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.26711 -4589.61333 -4750.97586 342.09605 416.85889 -83.79569 + Hartree 3082.81631 3257.92536 3120.11269 191.06351 176.73240 -139.09170 + E(xc) -1796.33002 -1796.99410 -1796.78729 -0.23433 -0.16132 -0.06086 + Local -3898.96299 -4389.65440 -4098.60634 -528.88570 -571.13332 231.77364 + n-local -424.68997 -408.36031 -410.92717 9.33306 15.29395 7.68994 + augment 216.02891 214.24567 214.85039 -0.41113 -2.50044 -1.53260 + Kinetic 7200.49843 7173.20294 7185.29622 0.19397 -42.21008 -24.78203 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.86636 17.52463 19.73545 13.15543 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1214( 1) --------------------------------------- +--------------------------------------- Iteration 1214( 2) --------------------------------------- +--------------------------------------- Iteration 1214( 3) --------------------------------------- +--------------------------------------- Iteration 1214( 4) --------------------------------------- +--------------------------------------- Iteration 1214( 5) --------------------------------------- +--------------------------------------- Iteration 1214( 6) --------------------------------------- +--------------------------------------- Iteration 1214( 7) --------------------------------------- +--------------------------------------- Iteration 1214( 8) --------------------------------------- +--------------------------------------- Iteration 1214( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1216( 5) --------------------------------------- +--------------------------------------- Iteration 1216( 6) --------------------------------------- +--------------------------------------- Iteration 1216( 7) --------------------------------------- +--------------------------------------- Iteration 1216( 8) --------------------------------------- +--------------------------------------- Iteration 1216( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.82657 -4566.78067 -4815.95994 323.44534 380.98837 -34.86419 + Hartree 3038.83050 3266.99119 3092.25568 205.95659 157.19913 -106.87751 + E(xc) -1794.95498 -1795.67235 -1795.38083 -0.10356 -0.01320 0.01929 + Local -3826.13390 -4421.84989 -4009.41887 -529.79091 -517.05440 151.48426 + n-local -424.17177 -407.48819 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--------------------------------------- +--------------------------------------- Iteration 1217( 8) --------------------------------------- +--------------------------------------- Iteration 1217( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.04782 -4573.42575 -4837.30372 314.16248 362.19577 -19.72152 + Hartree 3025.93075 3266.13530 3083.99498 208.57385 149.81480 -93.89712 + E(xc) -1794.53747 -1795.17349 -1794.84610 -0.07232 0.05217 0.05673 + Local -3815.36370 -4415.45628 -3981.46948 -524.46852 -491.99878 122.78252 + n-local -422.71059 -408.20981 -415.81351 5.17755 11.99474 7.13729 + augment 215.06743 213.80926 215.01482 -0.16343 -2.53548 -1.66062 + Kinetic 7183.51616 7165.43383 7185.46968 1.92154 -45.69055 -28.87966 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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= -555.38538209 eV + + energy without entropy= -555.38538209 energy(sigma->0) = -555.38538209 +--------------------------------------- Iteration 1218( 1) --------------------------------------- +--------------------------------------- Iteration 1218( 2) --------------------------------------- +--------------------------------------- Iteration 1218( 3) --------------------------------------- +--------------------------------------- Iteration 1218( 4) --------------------------------------- +--------------------------------------- Iteration 1218( 5) --------------------------------------- +--------------------------------------- Iteration 1218( 6) --------------------------------------- +--------------------------------------- Iteration 1218( 7) --------------------------------------- +--------------------------------------- Iteration 1218( 8) --------------------------------------- +--------------------------------------- Iteration 1218( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.15590 -4585.14127 -4856.93941 307.39443 345.35413 -7.12289 + Hartree 3016.07985 3263.34283 3076.99837 210.79423 143.79968 -81.35065 + E(xc) -1794.21112 -1794.73469 -1794.37453 -0.05935 0.10881 0.08974 + Local -3813.38769 -4402.20792 -3956.60231 -520.78105 -470.19577 96.81041 + n-local -420.59149 -409.06048 -417.39324 4.56294 11.09227 6.65564 + augment 214.75679 213.77739 215.08144 -0.12250 -2.52806 -1.61131 + Kinetic 7179.22411 7164.49979 7185.29862 2.32415 -46.09407 -28.59337 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.48736 7.24847 8.84174 4.11285 -18.46301 -15.12242 + in kB 15.00936 12.81846 15.63606 7.27331 -32.65066 -26.74304 + external pressure = 14.49 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--------------------------------------- +--------------------------------------- Iteration 1219( 3) --------------------------------------- +--------------------------------------- Iteration 1219( 4) --------------------------------------- +--------------------------------------- Iteration 1219( 5) --------------------------------------- +--------------------------------------- Iteration 1219( 6) --------------------------------------- +--------------------------------------- Iteration 1219( 7) --------------------------------------- +--------------------------------------- Iteration 1219( 8) --------------------------------------- +--------------------------------------- Iteration 1219( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4915.86369 -4599.79842 -4873.42852 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--------------------------------------- +--------------------------------------- Iteration 1221( 8) --------------------------------------- +--------------------------------------- Iteration 1221( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.27260 -4627.86616 -4892.04438 313.27469 329.54223 5.34094 + Hartree 3004.02702 3250.20541 3063.80890 218.70562 140.21480 -55.29324 + E(xc) -1793.74174 -1793.92607 -1793.58779 -0.12804 0.16986 0.16607 + Local -3832.99008 -4349.27630 -3912.00575 -533.77926 -451.84320 55.05037 + n-local -415.41043 -411.85571 -419.85046 5.03714 10.34177 4.71678 + augment 214.14354 213.78444 215.20592 -0.15579 -2.59608 -1.32709 + Kinetic 7171.38725 7163.02075 7185.73142 2.01115 -47.31475 -24.90898 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1223( 3) --------------------------------------- +--------------------------------------- Iteration 1223( 4) --------------------------------------- +--------------------------------------- Iteration 1223( 5) --------------------------------------- +--------------------------------------- Iteration 1223( 6) --------------------------------------- +--------------------------------------- Iteration 1223( 7) --------------------------------------- +--------------------------------------- Iteration 1223( 8) --------------------------------------- +--------------------------------------- Iteration 1223( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.98392 -4640.64586 -4888.36889 334.78700 353.02399 -9.41338 + Hartree 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1224( 5) --------------------------------------- +--------------------------------------- Iteration 1224( 6) --------------------------------------- +--------------------------------------- Iteration 1224( 7) --------------------------------------- +--------------------------------------- Iteration 1224( 8) --------------------------------------- +--------------------------------------- Iteration 1224( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.86557 -4638.61728 -4878.72688 346.06956 372.03118 -20.28542 + Hartree 2999.71089 3244.22953 3063.35637 228.22739 156.20201 -54.11545 + E(xc) -1793.50526 -1793.64539 -1793.39879 -0.27865 0.05586 0.28171 + Local -3815.59981 -4330.87024 -3925.07902 -572.23115 -507.51337 75.81341 + n-local -416.87799 -413.37238 -419.57292 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--------------------------------------- +--------------------------------------- Iteration 1227( 3) --------------------------------------- +--------------------------------------- Iteration 1227( 4) --------------------------------------- +--------------------------------------- Iteration 1227( 5) --------------------------------------- +--------------------------------------- Iteration 1227( 6) --------------------------------------- +--------------------------------------- Iteration 1227( 7) --------------------------------------- +--------------------------------------- Iteration 1227( 8) --------------------------------------- +--------------------------------------- Iteration 1227( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.99348 -4604.39581 -4828.79940 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+--------------------------------------- Iteration 1229( 7) --------------------------------------- +--------------------------------------- Iteration 1229( 8) --------------------------------------- +--------------------------------------- Iteration 1229( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5024.61968 -4571.24787 -4798.66602 340.39904 463.07762 -27.25586 + Hartree 2992.92085 3279.12335 3062.71922 218.89180 188.75981 -75.80175 + E(xc) -1793.73233 -1794.21879 -1794.26713 -0.43143 -0.19376 0.17243 + Local -3702.94847 -4427.77455 -3995.07890 -554.67080 -625.45767 107.45246 + n-local -427.07788 -412.13206 -412.79435 9.24726 18.37486 2.69046 + augment 215.92751 214.05364 215.04438 -0.50056 -3.05871 -0.73569 + Kinetic 7186.24549 7157.90248 7178.10751 -1.70202 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1231( 1) --------------------------------------- +--------------------------------------- Iteration 1231( 2) --------------------------------------- +--------------------------------------- Iteration 1231( 3) --------------------------------------- +--------------------------------------- Iteration 1231( 4) --------------------------------------- +--------------------------------------- Iteration 1231( 5) --------------------------------------- +--------------------------------------- Iteration 1231( 6) --------------------------------------- +--------------------------------------- Iteration 1231( 7) --------------------------------------- +--------------------------------------- Iteration 1231( 8) --------------------------------------- +--------------------------------------- Iteration 1231( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1232( 3) --------------------------------------- +--------------------------------------- Iteration 1232( 4) --------------------------------------- +--------------------------------------- Iteration 1232( 5) --------------------------------------- +--------------------------------------- Iteration 1232( 6) --------------------------------------- +--------------------------------------- Iteration 1232( 7) --------------------------------------- +--------------------------------------- Iteration 1232( 8) --------------------------------------- +--------------------------------------- Iteration 1232( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.29242 -4533.36939 -4803.62829 279.98394 441.61149 4.23215 + Hartree 3003.73954 3300.22846 3038.94462 186.82693 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--------------------------------------- +--------------------------------------- Iteration 1233( 6) --------------------------------------- +--------------------------------------- Iteration 1233( 7) --------------------------------------- +--------------------------------------- Iteration 1233( 8) --------------------------------------- +--------------------------------------- Iteration 1233( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.38657 -4526.56864 -4819.63352 256.44825 418.71086 9.45347 + Hartree 3012.04385 3302.45669 3026.86306 174.04464 182.39158 -75.21323 + E(xc) -1793.92052 -1794.37447 -1794.37826 -0.45998 -0.04972 -0.01963 + Local -3713.25141 -4494.88697 -3934.62160 -428.59795 -578.67829 73.02692 + n-local -428.64738 -410.94752 -412.05898 7.61306 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--------------------------------------- +--------------------------------------- Iteration 1234( 8) --------------------------------------- +--------------------------------------- Iteration 1234( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.52532 -4522.18282 -4840.83039 233.30266 392.26699 9.56913 + Hartree 3023.12931 3302.36573 3013.44293 161.70347 177.28737 -75.21038 + E(xc) -1793.94667 -1794.34814 -1794.31100 -0.46886 0.03662 -0.04047 + Local -3740.00750 -4499.23704 -3900.43746 -394.14372 -549.56174 72.54967 + n-local -427.33321 -410.09102 -412.10389 7.18970 12.38082 6.91561 + augment 216.15066 213.71183 214.74450 -0.12045 -2.58151 -0.82244 + Kinetic 7193.11732 7156.20693 7174.66499 4.01409 -43.70396 -14.59280 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 1236( 3) --------------------------------------- +--------------------------------------- Iteration 1236( 4) --------------------------------------- +--------------------------------------- Iteration 1236( 5) --------------------------------------- +--------------------------------------- Iteration 1236( 6) --------------------------------------- +--------------------------------------- Iteration 1236( 7) --------------------------------------- +--------------------------------------- Iteration 1236( 8) --------------------------------------- +--------------------------------------- Iteration 1236( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.93336 -4517.21442 -4891.88614 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--------------------------------------- +--------------------------------------- Iteration 1240( 3) --------------------------------------- +--------------------------------------- Iteration 1240( 4) --------------------------------------- +--------------------------------------- Iteration 1240( 5) --------------------------------------- +--------------------------------------- Iteration 1240( 6) --------------------------------------- +--------------------------------------- Iteration 1240( 7) --------------------------------------- +--------------------------------------- Iteration 1240( 8) --------------------------------------- +--------------------------------------- Iteration 1240( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.06253 -4499.14337 -4979.42471 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--------------------------------------- +--------------------------------------- Iteration 1242( 8) --------------------------------------- +--------------------------------------- Iteration 1242( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.59225 -4473.72311 -4998.94404 129.63973 310.42342 -53.71256 + Hartree 3135.40989 3342.91695 2906.24179 116.70812 156.41975 -82.87820 + E(xc) -1793.58171 -1793.80383 -1793.79273 -0.33979 0.08092 0.14171 + Local -4000.28977 -4589.65208 -3637.60159 -252.75433 -454.40594 134.74489 + n-local -423.53385 -409.26744 -412.92529 3.15846 8.03454 2.17591 + augment 215.37411 213.14426 214.12202 0.38021 -1.84721 -0.35264 + Kinetic 7191.24464 7154.68837 7174.47101 10.78466 -32.73505 -8.58639 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1244( 3) --------------------------------------- +--------------------------------------- Iteration 1244( 4) --------------------------------------- +--------------------------------------- Iteration 1244( 5) --------------------------------------- +--------------------------------------- Iteration 1244( 6) --------------------------------------- +--------------------------------------- Iteration 1244( 7) --------------------------------------- +--------------------------------------- Iteration 1244( 8) --------------------------------------- +--------------------------------------- Iteration 1244( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4853.08136 -4429.69151 -5011.55699 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Iteration 1246( 7) --------------------------------------- +--------------------------------------- Iteration 1246( 8) --------------------------------------- +--------------------------------------- Iteration 1246( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4839.00295 -4370.17939 -5026.05739 143.08921 271.81257 19.51808 + Hartree 3164.50897 3451.32220 2878.62053 103.57886 119.74033 -35.31369 + E(xc) -1794.86751 -1795.03868 -1795.26728 -0.29088 -0.13433 0.21796 + Local -4061.72025 -4805.13393 -3579.95369 -247.77002 -378.53546 15.82206 + n-local -423.55435 -409.92914 -410.69907 4.28462 10.26787 2.75039 + augment 215.72627 213.51040 214.37787 -0.07131 -1.76508 -0.53173 + Kinetic 7197.42365 7162.12730 7179.20760 2.62665 -30.16028 -11.17068 + Fock 0.00000 0.00000 0.00000 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Iteration 1249( 3) --------------------------------------- +--------------------------------------- Iteration 1249( 4) --------------------------------------- +--------------------------------------- Iteration 1249( 5) --------------------------------------- +--------------------------------------- Iteration 1249( 6) --------------------------------------- +--------------------------------------- Iteration 1249( 7) --------------------------------------- +--------------------------------------- Iteration 1249( 8) --------------------------------------- +--------------------------------------- Iteration 1249( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4825.94206 -4276.41007 -5051.29659 172.33949 204.09930 119.55741 + Hartree 3172.11798 3528.16596 2870.95194 99.25089 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--------------------------------------- +--------------------------------------- Iteration 1250( 6) --------------------------------------- +--------------------------------------- Iteration 1250( 7) --------------------------------------- +--------------------------------------- Iteration 1250( 8) --------------------------------------- +--------------------------------------- Iteration 1250( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4823.63462 -4249.35398 -5058.66958 187.22478 179.93809 152.73272 + Hartree 3172.34571 3547.47279 2871.38248 100.60388 81.38705 27.45579 + E(xc) -1796.17027 -1796.35531 -1796.62898 -0.27004 -0.09387 0.20933 + Local -4084.52179 -5021.62871 -3540.67278 -283.12808 -251.86752 -172.07914 + n-local -424.10908 -409.36381 -411.32264 6.90584 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--------------------------------------- +--------------------------------------- Iteration 1253( 3) --------------------------------------- +--------------------------------------- Iteration 1253( 4) --------------------------------------- +--------------------------------------- Iteration 1253( 5) --------------------------------------- +--------------------------------------- Iteration 1253( 6) --------------------------------------- +--------------------------------------- Iteration 1253( 7) --------------------------------------- +--------------------------------------- Iteration 1253( 8) --------------------------------------- +--------------------------------------- Iteration 1253( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4832.82093 -4188.39228 -5061.32293 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7) --------------------------------------- +--------------------------------------- Iteration 1255( 8) --------------------------------------- +--------------------------------------- Iteration 1255( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.24024 -4163.06163 -5046.69462 250.11194 114.37276 215.45000 + Hartree 3160.88849 3604.96236 2880.59662 104.58103 63.66750 48.37719 + E(xc) -1797.48002 -1797.64053 -1797.98294 -0.45267 0.12054 0.24495 + Local -4040.16575 -5163.59117 -3562.72893 -345.33705 -171.51586 -250.19806 + n-local -422.51057 -406.90182 -408.82104 12.53251 1.81762 8.10866 + augment 216.20606 213.83203 214.56258 -1.09539 -1.16699 -1.41941 + Kinetic 7210.78210 7172.90238 7190.58837 -10.19072 -25.87910 -23.80702 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1257( 2) --------------------------------------- +--------------------------------------- Iteration 1257( 3) --------------------------------------- +--------------------------------------- Iteration 1257( 4) --------------------------------------- +--------------------------------------- Iteration 1257( 5) --------------------------------------- +--------------------------------------- Iteration 1257( 6) --------------------------------------- +--------------------------------------- Iteration 1257( 7) --------------------------------------- +--------------------------------------- Iteration 1257( 8) --------------------------------------- +--------------------------------------- Iteration 1257( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.91412 -4145.93335 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Iteration 1259( 7) --------------------------------------- +--------------------------------------- Iteration 1259( 8) --------------------------------------- +--------------------------------------- Iteration 1259( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.19076 -4138.39625 -5030.55362 196.26524 168.47408 124.28113 + Hartree 3128.83716 3614.30478 2881.68005 75.04992 70.28056 18.04504 + E(xc) -1797.48993 -1797.66529 -1798.13856 -0.42965 -0.02788 0.26087 + Local -3948.72017 -5197.24512 -3579.99149 -265.16780 -226.73790 -135.14719 + n-local -423.34355 -405.79956 -406.46826 10.87272 6.00583 4.77412 + augment 216.12827 213.74211 214.41624 -0.80974 -1.66917 -0.95648 + Kinetic 7211.14991 7171.88806 7190.24459 -6.42873 -32.48934 -16.57749 + Fock 0.00000 0.00000 0.00000 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1262( 4) --------------------------------------- +--------------------------------------- Iteration 1262( 5) --------------------------------------- +--------------------------------------- Iteration 1262( 6) --------------------------------------- +--------------------------------------- Iteration 1262( 7) --------------------------------------- +--------------------------------------- Iteration 1262( 8) --------------------------------------- +--------------------------------------- Iteration 1262( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.57551 -4153.07959 -5039.40562 101.15113 252.23862 33.69401 + Hartree 3089.38149 3589.62882 2888.39479 43.25175 97.79784 -9.43832 + E(xc) -1797.05358 -1797.12630 -1797.58964 -0.24313 -0.26911 0.23475 + Local -3875.77185 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Iteration 1263( 6) --------------------------------------- +--------------------------------------- Iteration 1263( 7) --------------------------------------- +--------------------------------------- Iteration 1263( 8) --------------------------------------- +--------------------------------------- Iteration 1263( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.73601 -4163.94803 -5042.91953 71.06208 278.55453 7.03520 + Hartree 3074.95149 3575.12294 2892.41161 35.63500 109.97896 -17.80625 + E(xc) -1796.75306 -1796.81541 -1797.25883 -0.17216 -0.31965 0.23126 + Local -3850.60710 -5131.32243 -3582.53167 -109.99043 -369.34773 7.59657 + n-local -422.06952 -405.93354 -408.63713 3.62093 13.21367 0.51133 + augment 215.82384 213.46848 214.50637 -0.07269 -2.28917 -0.17890 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.28617095 eV + + energy without entropy= -555.28617095 energy(sigma->0) = -555.28617095 +--------------------------------------- Iteration 1264( 1) --------------------------------------- +--------------------------------------- Iteration 1264( 2) --------------------------------------- +--------------------------------------- Iteration 1264( 3) --------------------------------------- +--------------------------------------- Iteration 1264( 4) --------------------------------------- +--------------------------------------- Iteration 1264( 5) --------------------------------------- +--------------------------------------- Iteration 1264( 6) --------------------------------------- +--------------------------------------- Iteration 1264( 7) --------------------------------------- +--------------------------------------- Iteration 1264( 8) --------------------------------------- +--------------------------------------- Iteration 1264( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.28407 -4176.25581 -5045.90024 46.92879 300.75929 -15.24496 + Hartree 3061.29539 3558.45721 2897.31058 31.00171 122.48190 -25.41667 + E(xc) -1796.35533 -1796.43686 -1796.83767 -0.11177 -0.34183 0.22518 + Local -3826.03572 -5101.37345 -3585.69402 -83.62349 -403.24714 35.64427 + n-local -422.12930 -405.68801 -409.63920 1.91539 14.05446 -0.21573 + augment 215.75576 213.32122 214.52354 0.08301 -2.37282 -0.02102 + Kinetic 7205.22790 7163.46128 7187.74818 3.05285 -39.24263 -2.06152 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1265( 1) --------------------------------------- +--------------------------------------- Iteration 1265( 2) --------------------------------------- +--------------------------------------- Iteration 1265( 3) --------------------------------------- +--------------------------------------- Iteration 1265( 4) --------------------------------------- +--------------------------------------- Iteration 1265( 5) --------------------------------------- +--------------------------------------- Iteration 1265( 6) --------------------------------------- +--------------------------------------- Iteration 1265( 7) --------------------------------------- +--------------------------------------- Iteration 1265( 8) --------------------------------------- +--------------------------------------- Iteration 1265( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1266( 3) --------------------------------------- +--------------------------------------- Iteration 1266( 4) --------------------------------------- +--------------------------------------- Iteration 1266( 5) --------------------------------------- +--------------------------------------- Iteration 1266( 6) --------------------------------------- +--------------------------------------- Iteration 1266( 7) --------------------------------------- +--------------------------------------- Iteration 1266( 8) --------------------------------------- +--------------------------------------- Iteration 1266( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.72731 -4202.89531 -5047.73674 27.66908 328.37427 -42.04211 + Hartree 3040.85348 3522.82131 2909.16072 32.56434 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--------------------------------------- +--------------------------------------- Iteration 1267( 6) --------------------------------------- +--------------------------------------- Iteration 1267( 7) --------------------------------------- +--------------------------------------- Iteration 1267( 8) --------------------------------------- +--------------------------------------- Iteration 1267( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.64175 -4217.27227 -5045.28850 36.20544 333.60363 -45.64101 + Hartree 3035.30981 3505.93709 2915.74826 38.89576 154.09668 -39.49602 + E(xc) -1794.87136 -1795.16721 -1795.34172 -0.07719 -0.24407 0.18265 + Local -3773.64504 -5003.65495 -3608.39872 -84.13142 -468.63859 78.57933 + n-local -423.87805 -404.07890 -412.76207 0.74851 13.16683 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--------------------------------------- +--------------------------------------- Iteration 1268( 8) --------------------------------------- +--------------------------------------- Iteration 1268( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.80414 -4233.02607 -5040.22265 57.41495 334.24039 -43.13569 + Hartree 3032.50909 3490.50405 2922.52936 48.47103 160.72531 -39.91072 + E(xc) -1794.42558 -1794.80216 -1794.90975 -0.12871 -0.18263 0.16671 + Local -3766.66805 -4971.49640 -3621.03246 -114.12205 -476.95311 77.08535 + n-local -424.50933 -403.47520 -413.38095 1.85444 12.15231 -0.72539 + augment 215.45010 212.54316 214.42925 0.20245 -2.34045 0.16168 + Kinetic 7197.57632 7151.67571 7184.57108 5.81862 -38.52793 -0.11654 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1270( 3) --------------------------------------- +--------------------------------------- Iteration 1270( 4) --------------------------------------- +--------------------------------------- Iteration 1270( 5) --------------------------------------- +--------------------------------------- Iteration 1270( 6) --------------------------------------- +--------------------------------------- Iteration 1270( 7) --------------------------------------- +--------------------------------------- Iteration 1270( 8) --------------------------------------- +--------------------------------------- Iteration 1270( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.32656 -4270.35896 -5022.54730 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Iteration 1272( 7) --------------------------------------- +--------------------------------------- Iteration 1272( 8) --------------------------------------- +--------------------------------------- Iteration 1272( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.65212 -4314.64905 -4993.99514 226.21272 317.77877 10.24389 + Hartree 3030.02286 3442.34930 2954.66394 105.31371 168.08305 -16.38244 + E(xc) -1793.31593 -1793.85116 -1793.86232 -0.53250 -0.01907 0.16984 + Local -3767.46884 -4843.61788 -3699.49119 -328.95865 -472.11337 4.70568 + n-local -424.69702 -403.50457 -413.76570 11.55702 8.76157 0.80341 + augment 214.99939 212.29800 214.40098 -0.45083 -1.97034 -0.20382 + Kinetic 7189.29693 7147.98493 7183.37203 -0.19517 -33.97184 -5.74182 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1276( 6) --------------------------------------- +--------------------------------------- Iteration 1276( 7) --------------------------------------- +--------------------------------------- Iteration 1276( 8) --------------------------------------- +--------------------------------------- Iteration 1276( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.38524 -4400.77158 -4909.76002 365.99304 325.75313 103.03292 + Hartree 3022.69301 3403.68943 3015.34933 161.77157 175.90005 34.08039 + E(xc) -1793.26834 -1793.90486 -1793.82627 -0.69461 -0.04858 0.15493 + Local -3774.51328 -4723.81333 -3841.62220 -516.89967 -490.30608 -132.29337 + n-local -423.35568 -405.15375 -413.16913 17.14475 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--------------------------------------- +--------------------------------------- Iteration 1279( 3) --------------------------------------- +--------------------------------------- Iteration 1279( 4) --------------------------------------- +--------------------------------------- Iteration 1279( 5) --------------------------------------- +--------------------------------------- Iteration 1279( 6) --------------------------------------- +--------------------------------------- Iteration 1279( 7) --------------------------------------- +--------------------------------------- Iteration 1279( 8) --------------------------------------- +--------------------------------------- Iteration 1279( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.30027 -4437.61871 -4861.25964 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1281( 7) --------------------------------------- +--------------------------------------- Iteration 1281( 8) --------------------------------------- +--------------------------------------- Iteration 1281( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.81729 -4443.80860 -4846.44802 375.25456 379.19068 158.08888 + Hartree 3036.15769 3376.59163 3092.75164 204.71993 214.53840 54.58576 + E(xc) -1794.63402 -1795.34561 -1794.76325 -0.25759 -0.13357 -0.05795 + Local -3838.87620 -4653.67688 -3984.62066 -573.37260 -582.93732 -202.56417 + n-local -419.21173 -403.16423 -416.16164 10.36428 9.40702 8.46917 + augment 214.37018 212.91769 214.65214 -0.83428 -1.36780 -1.23006 + Kinetic 7183.35227 7162.49655 7191.70865 -8.88128 -23.01887 -17.83005 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.37547745 eV + + energy without entropy= -554.37547745 energy(sigma->0) = -554.37547745 +--------------------------------------- Iteration 1282( 1) --------------------------------------- +--------------------------------------- Iteration 1282( 2) --------------------------------------- +--------------------------------------- Iteration 1282( 3) --------------------------------------- +--------------------------------------- Iteration 1282( 4) --------------------------------------- +--------------------------------------- Iteration 1282( 5) --------------------------------------- +--------------------------------------- Iteration 1282( 6) --------------------------------------- +--------------------------------------- Iteration 1282( 7) --------------------------------------- +--------------------------------------- Iteration 1282( 8) --------------------------------------- +--------------------------------------- Iteration 1282( 9) --------------------------------------- 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1283( 2) --------------------------------------- +--------------------------------------- Iteration 1283( 3) --------------------------------------- +--------------------------------------- Iteration 1283( 4) --------------------------------------- +--------------------------------------- Iteration 1283( 5) --------------------------------------- +--------------------------------------- Iteration 1283( 6) --------------------------------------- +--------------------------------------- Iteration 1283( 7) --------------------------------------- +--------------------------------------- Iteration 1283( 8) --------------------------------------- +--------------------------------------- Iteration 1283( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.32262 -4434.13329 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Iteration 1285( 6) --------------------------------------- +--------------------------------------- Iteration 1285( 7) --------------------------------------- +--------------------------------------- Iteration 1285( 8) --------------------------------------- +--------------------------------------- Iteration 1285( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4876.17742 -4403.34372 -4845.74832 351.23537 401.49228 50.97577 + Hartree 3080.97747 3422.28664 3092.69493 212.39937 243.05567 -16.08706 + E(xc) -1796.39449 -1797.01466 -1796.39042 -0.11174 -0.00899 -0.10454 + Local -3932.01177 -4740.30676 -3985.76826 -560.65929 -633.89050 -28.70903 + n-local -418.66524 -404.61889 -418.83920 7.52756 7.30401 6.84322 + augment 215.05338 213.64002 215.56047 -0.64439 -1.23619 -0.82519 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.77814495 eV + + energy without entropy= -554.77814495 energy(sigma->0) = -554.77814495 +--------------------------------------- Iteration 1286( 1) --------------------------------------- +--------------------------------------- Iteration 1286( 2) --------------------------------------- +--------------------------------------- Iteration 1286( 3) --------------------------------------- +--------------------------------------- Iteration 1286( 4) --------------------------------------- +--------------------------------------- Iteration 1286( 5) --------------------------------------- +--------------------------------------- Iteration 1286( 6) --------------------------------------- +--------------------------------------- Iteration 1286( 7) --------------------------------------- +--------------------------------------- Iteration 1286( 8) --------------------------------------- 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1287( 1) --------------------------------------- +--------------------------------------- Iteration 1287( 2) --------------------------------------- +--------------------------------------- Iteration 1287( 3) --------------------------------------- +--------------------------------------- Iteration 1287( 4) --------------------------------------- +--------------------------------------- Iteration 1287( 5) --------------------------------------- +--------------------------------------- Iteration 1287( 6) --------------------------------------- +--------------------------------------- Iteration 1287( 7) --------------------------------------- +--------------------------------------- Iteration 1287( 8) --------------------------------------- +--------------------------------------- Iteration 1287( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1288( 3) --------------------------------------- +--------------------------------------- Iteration 1288( 4) --------------------------------------- +--------------------------------------- Iteration 1288( 5) --------------------------------------- +--------------------------------------- Iteration 1288( 6) --------------------------------------- +--------------------------------------- Iteration 1288( 7) --------------------------------------- +--------------------------------------- Iteration 1288( 8) --------------------------------------- +--------------------------------------- Iteration 1288( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4879.68331 -4324.64307 -4856.38876 346.60571 396.53808 -69.97046 + Hartree 3097.20311 3485.97992 3077.06111 216.06790 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--------------------------------------- +--------------------------------------- Iteration 1289( 6) --------------------------------------- +--------------------------------------- Iteration 1289( 7) --------------------------------------- +--------------------------------------- Iteration 1289( 8) --------------------------------------- +--------------------------------------- Iteration 1289( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4889.53980 -4297.72764 -4856.70095 345.40919 394.12147 -107.16419 + Hartree 3095.82554 3504.82351 3075.63159 216.63712 256.70206 -110.58556 + E(xc) -1798.13007 -1798.68911 -1798.18228 -0.15703 0.15311 -0.01469 + Local -3935.35427 -4926.61651 -3956.11192 -561.01549 -642.32743 217.73681 + n-local -420.72261 -404.77522 -418.37555 7.44257 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--------------------------------------- +--------------------------------------- Iteration 1290( 8) --------------------------------------- +--------------------------------------- Iteration 1290( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.67296 -4274.39763 -4854.46383 343.09617 393.36727 -140.43499 + Hartree 3090.61778 3520.30488 3076.78614 216.06197 259.31239 -130.10826 + E(xc) -1798.44807 -1798.95820 -1798.51481 -0.17524 0.17018 0.02331 + Local -3917.69594 -4965.06305 -3958.84733 -558.37705 -644.83491 269.39548 + n-local -421.02859 -404.96984 -417.89970 7.73857 3.81665 1.64908 + augment 216.04643 214.32931 216.28532 -0.43721 -1.15560 -0.24909 + Kinetic 7201.79114 7176.38230 7208.41129 -2.87708 -22.53303 -5.18908 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.11135718 eV + + energy without entropy= -554.11135718 energy(sigma->0) = -554.11135718 +--------------------------------------- Iteration 1291( 1) --------------------------------------- +--------------------------------------- Iteration 1291( 2) --------------------------------------- +--------------------------------------- Iteration 1291( 3) --------------------------------------- +--------------------------------------- Iteration 1291( 4) --------------------------------------- +--------------------------------------- Iteration 1291( 5) --------------------------------------- +--------------------------------------- Iteration 1291( 6) --------------------------------------- +--------------------------------------- Iteration 1291( 7) --------------------------------------- +--------------------------------------- Iteration 1291( 8) --------------------------------------- +--------------------------------------- Iteration 1291( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.38070 -4255.93614 -4850.13792 338.97979 394.92466 -168.64232 + Hartree 3081.91230 3531.81873 3079.87111 213.85794 261.64400 -147.05921 + E(xc) -1798.68153 -1799.11271 -1798.74413 -0.19141 0.16102 0.06120 + Local -3893.73805 -4994.99203 -3965.65414 -552.17007 -649.01428 313.70998 + n-local -421.01777 -405.19744 -417.07022 7.85363 3.86678 0.83129 + augment 216.14840 214.37307 216.28586 -0.43107 -1.14898 -0.20260 + Kinetic 7203.85736 7177.12727 7208.66900 -2.47315 -22.54727 -4.42552 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 26.87282 24.85355 29.99238 5.42565 -12.11407 -5.72717 + in kB 47.52287 43.95193 53.03963 9.59492 -21.42296 -10.12814 + external pressure = 48.17 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--------------------------------------- +--------------------------------------- Iteration 1292( 3) --------------------------------------- +--------------------------------------- Iteration 1292( 4) --------------------------------------- +--------------------------------------- Iteration 1292( 5) --------------------------------------- +--------------------------------------- Iteration 1292( 6) --------------------------------------- +--------------------------------------- Iteration 1292( 7) --------------------------------------- +--------------------------------------- Iteration 1292( 8) --------------------------------------- +--------------------------------------- Iteration 1292( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.99037 -4242.54378 -4844.42252 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--------------------------------------- +--------------------------------------- Iteration 1294( 8) --------------------------------------- +--------------------------------------- Iteration 1294( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.39024 -4228.62466 -4832.19297 313.70199 407.70886 -212.55787 + Hartree 3048.37974 3544.20613 3087.69725 196.32837 264.05052 -178.46090 + E(xc) -1798.83480 -1799.04147 -1798.85314 -0.18887 0.00725 0.11897 + Local -3806.91306 -5035.22435 -3989.60840 -509.05506 -663.10226 388.42351 + n-local -421.29137 -406.00786 -415.19390 7.60856 6.07113 -0.07491 + augment 216.26808 214.32053 216.00079 -0.49222 -1.23667 -0.16955 + Kinetic 7207.88745 7177.15886 7205.81744 -2.83074 -23.15733 -3.33927 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1296( 3) --------------------------------------- +--------------------------------------- Iteration 1296( 4) --------------------------------------- +--------------------------------------- Iteration 1296( 5) --------------------------------------- +--------------------------------------- Iteration 1296( 6) --------------------------------------- +--------------------------------------- Iteration 1296( 7) --------------------------------------- +--------------------------------------- Iteration 1296( 8) --------------------------------------- +--------------------------------------- Iteration 1296( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.87151 -4229.83684 -4824.55297 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Iteration 1298( 7) --------------------------------------- +--------------------------------------- Iteration 1298( 8) --------------------------------------- +--------------------------------------- Iteration 1298( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.55425 -4249.65363 -4823.62372 270.89331 389.11484 -162.18346 + Hartree 3029.11741 3526.29013 3058.50590 160.30645 238.96642 -162.52308 + E(xc) -1797.86898 -1798.03504 -1797.85203 -0.11415 -0.11293 0.01704 + Local -3737.94441 -4997.90093 -3965.07831 -428.52293 -618.48889 324.24767 + n-local -421.12368 -404.90255 -411.37491 6.56172 8.37500 2.80186 + augment 215.87320 213.80570 214.93163 -0.61804 -1.45267 -0.26316 + Kinetic 7207.45646 7175.07729 7194.89546 -6.08040 -25.76532 -3.55303 + Fock 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 1300( 2) --------------------------------------- +--------------------------------------- Iteration 1300( 3) --------------------------------------- +--------------------------------------- Iteration 1300( 4) --------------------------------------- +--------------------------------------- Iteration 1300( 5) --------------------------------------- +--------------------------------------- Iteration 1300( 6) --------------------------------------- +--------------------------------------- Iteration 1300( 7) --------------------------------------- +--------------------------------------- Iteration 1300( 8) --------------------------------------- +--------------------------------------- Iteration 1300( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1301( 3) --------------------------------------- +--------------------------------------- Iteration 1301( 4) --------------------------------------- +--------------------------------------- Iteration 1301( 5) --------------------------------------- +--------------------------------------- Iteration 1301( 6) --------------------------------------- +--------------------------------------- Iteration 1301( 7) --------------------------------------- +--------------------------------------- Iteration 1301( 8) --------------------------------------- +--------------------------------------- Iteration 1301( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.59031 -4309.22574 -4822.42837 256.67104 341.55110 -76.69427 + Hartree 3022.45308 3492.91684 3023.65528 138.39199 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--------------------------------------- +--------------------------------------- Iteration 1302( 6) --------------------------------------- +--------------------------------------- Iteration 1302( 7) --------------------------------------- +--------------------------------------- Iteration 1302( 8) --------------------------------------- +--------------------------------------- Iteration 1302( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.76566 -4330.08474 -4820.94941 252.83647 329.69812 -50.02674 + Hartree 3018.30990 3477.87958 3018.88207 132.85255 186.20126 -98.23628 + E(xc) -1796.07994 -1796.15958 -1796.25830 -0.21338 0.00741 -0.13819 + Local -3704.97192 -4874.92009 -3922.44019 -380.27427 -505.74317 150.87684 + n-local -420.54376 -406.62172 -405.55443 8.10072 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--------------------------------------- +--------------------------------------- Iteration 1303( 8) --------------------------------------- +--------------------------------------- Iteration 1303( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.59863 -4348.58500 -4819.65537 247.56859 323.18253 -27.04722 + Hartree 3013.06330 3461.69685 3018.95165 128.01477 176.35329 -80.27122 + E(xc) -1795.62865 -1795.75644 -1795.87739 -0.23579 0.02066 -0.11710 + Local -3695.15561 -4840.31811 -3923.70381 -370.34058 -488.53714 109.73772 + n-local -420.86578 -406.62698 -404.89219 8.28994 7.59639 6.38354 + augment 214.95938 213.19757 213.34076 -0.65281 -1.65920 -0.40084 + Kinetic 7199.66491 7169.79995 7179.20314 -6.14784 -30.50933 -3.78816 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1305( 3) --------------------------------------- +--------------------------------------- Iteration 1305( 4) --------------------------------------- +--------------------------------------- Iteration 1305( 5) --------------------------------------- +--------------------------------------- Iteration 1305( 6) --------------------------------------- +--------------------------------------- Iteration 1305( 7) --------------------------------------- +--------------------------------------- Iteration 1305( 8) --------------------------------------- +--------------------------------------- Iteration 1305( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.64359 -4376.93958 -4817.66915 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1307( 7) --------------------------------------- +--------------------------------------- Iteration 1307( 8) --------------------------------------- +--------------------------------------- Iteration 1307( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.95108 -4397.97766 -4811.62382 200.25416 344.54015 32.86743 + Hartree 2990.52728 3405.39432 3052.16260 110.69844 164.35707 -17.57263 + E(xc) -1794.33939 -1794.72965 -1794.79197 -0.26425 -0.10255 0.11691 + Local -3663.24056 -4731.49308 -3968.72863 -310.10067 -492.45290 -16.21736 + n-local -423.30051 -405.90456 -406.67561 6.99277 10.95658 2.99091 + augment 214.81165 212.90810 213.22549 -0.25775 -1.90590 -0.18576 + Kinetic 7194.84485 7164.78695 7174.95206 0.61415 -33.59648 -3.14453 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.16025687 eV + + energy without entropy= -554.16025687 energy(sigma->0) = -554.16025687 +--------------------------------------- Iteration 1308( 1) --------------------------------------- +--------------------------------------- Iteration 1308( 2) --------------------------------------- +--------------------------------------- Iteration 1308( 3) --------------------------------------- +--------------------------------------- Iteration 1308( 4) --------------------------------------- +--------------------------------------- Iteration 1308( 5) --------------------------------------- +--------------------------------------- Iteration 1308( 6) --------------------------------------- +--------------------------------------- Iteration 1308( 7) --------------------------------------- +--------------------------------------- Iteration 1308( 8) --------------------------------------- +--------------------------------------- Iteration 1308( 9) --------------------------------------- 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Iteration 1309( 2) --------------------------------------- +--------------------------------------- Iteration 1309( 3) --------------------------------------- +--------------------------------------- Iteration 1309( 4) --------------------------------------- +--------------------------------------- Iteration 1309( 5) --------------------------------------- +--------------------------------------- Iteration 1309( 6) --------------------------------------- +--------------------------------------- Iteration 1309( 7) --------------------------------------- +--------------------------------------- Iteration 1309( 8) --------------------------------------- +--------------------------------------- Iteration 1309( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5060.56087 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Iteration 1311( 6) --------------------------------------- +--------------------------------------- Iteration 1311( 7) --------------------------------------- +--------------------------------------- Iteration 1311( 8) --------------------------------------- +--------------------------------------- Iteration 1311( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.73270 -4453.09802 -4768.13228 126.28621 377.63547 47.58884 + Hartree 2985.18951 3367.76673 3099.03923 81.87511 187.23092 14.13224 + E(xc) -1794.31957 -1794.92795 -1794.99235 -0.25867 -0.05032 0.28629 + Local -3668.79349 -4637.16415 -4060.64447 -212.52462 -549.61389 -66.75481 + n-local -425.34828 -406.97672 -407.91042 4.63429 10.79211 -0.00369 + augment 215.23350 213.25549 213.66084 0.12302 -1.91711 0.04531 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.06375772 eV + + energy without entropy= -554.06375772 energy(sigma->0) = -554.06375772 +--------------------------------------- Iteration 1312( 1) --------------------------------------- +--------------------------------------- Iteration 1312( 2) --------------------------------------- +--------------------------------------- Iteration 1312( 3) --------------------------------------- +--------------------------------------- Iteration 1312( 4) --------------------------------------- +--------------------------------------- Iteration 1312( 5) --------------------------------------- +--------------------------------------- Iteration 1312( 6) --------------------------------------- +--------------------------------------- Iteration 1312( 7) --------------------------------------- +--------------------------------------- Iteration 1312( 8) --------------------------------------- +--------------------------------------- Iteration 1312( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5048.14918 -4472.44417 -4752.28588 112.78504 385.21689 41.93618 + Hartree 2985.52429 3358.28110 3109.89481 73.59794 194.83395 13.83293 + E(xc) -1794.43931 -1795.08619 -1795.14261 -0.28236 -0.01215 0.31577 + Local -3673.38857 -4608.43604 -4087.36596 -191.06437 -565.66351 -61.88827 + n-local -425.82587 -407.55098 -408.17422 4.63467 10.39627 -0.68373 + augment 215.36883 213.40620 213.80626 0.15679 -1.89957 0.08212 + Kinetic 7195.25212 7165.54419 7176.86620 7.12732 -33.16059 -0.70133 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1313( 1) --------------------------------------- +--------------------------------------- Iteration 1313( 2) --------------------------------------- +--------------------------------------- Iteration 1313( 3) --------------------------------------- +--------------------------------------- Iteration 1313( 4) --------------------------------------- +--------------------------------------- Iteration 1313( 5) --------------------------------------- +--------------------------------------- Iteration 1313( 6) --------------------------------------- +--------------------------------------- Iteration 1313( 7) --------------------------------------- +--------------------------------------- Iteration 1313( 8) --------------------------------------- +--------------------------------------- Iteration 1313( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1314( 3) --------------------------------------- +--------------------------------------- Iteration 1314( 4) --------------------------------------- +--------------------------------------- Iteration 1314( 5) --------------------------------------- +--------------------------------------- Iteration 1314( 6) --------------------------------------- +--------------------------------------- Iteration 1314( 7) --------------------------------------- +--------------------------------------- Iteration 1314( 8) --------------------------------------- +--------------------------------------- Iteration 1314( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.35462 -4515.77202 -4717.60638 101.19980 402.23861 22.87334 + Hartree 2984.48947 3339.39048 3130.81614 62.30676 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--------------------------------------- +--------------------------------------- Iteration 1315( 6) --------------------------------------- +--------------------------------------- Iteration 1315( 7) --------------------------------------- +--------------------------------------- Iteration 1315( 8) --------------------------------------- +--------------------------------------- Iteration 1315( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.01774 -4538.21053 -4699.12071 103.77798 411.41362 11.75858 + Hartree 2982.51022 3329.92114 3141.76118 61.26607 212.15847 -7.64188 + E(xc) -1794.92304 -1795.55168 -1795.65879 -0.41898 0.04970 0.32799 + Local -3680.61629 -4516.70052 -4171.69443 -168.14227 -609.65609 -11.58718 + n-local -425.52751 -410.03938 -408.03401 6.19328 10.36678 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--------------------------------------- +--------------------------------------- Iteration 1316( 8) --------------------------------------- +--------------------------------------- Iteration 1316( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.01120 -4560.11652 -4680.27070 110.90334 420.69310 1.12722 + Hartree 2979.51109 3319.90703 3153.64036 63.95478 215.58754 -19.22712 + E(xc) -1795.07449 -1795.67675 -1795.82127 -0.46042 0.06140 0.30483 + Local -3678.93369 -4485.83776 -4202.06910 -177.19124 -621.80398 10.97804 + n-local -425.44325 -410.77896 -407.69389 6.78570 10.48737 -0.85141 + augment 215.59914 213.91163 214.12918 0.12658 -1.95964 0.06523 + Kinetic 7195.74892 7169.51725 7179.78721 8.78184 -33.89966 -0.61933 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 1318( 3) --------------------------------------- +--------------------------------------- Iteration 1318( 4) --------------------------------------- +--------------------------------------- Iteration 1318( 5) --------------------------------------- +--------------------------------------- Iteration 1318( 6) --------------------------------------- +--------------------------------------- Iteration 1318( 7) --------------------------------------- +--------------------------------------- Iteration 1318( 8) --------------------------------------- +--------------------------------------- Iteration 1318( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.84059 -4599.13995 -4643.72509 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7) --------------------------------------- +--------------------------------------- Iteration 1320( 8) --------------------------------------- +--------------------------------------- Iteration 1320( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5040.18654 -4625.69844 -4613.94536 159.89762 458.88143 -33.54778 + Hartree 2962.52743 3271.85073 3210.43175 105.23694 225.71155 -65.37926 + E(xc) -1795.63927 -1796.22526 -1796.44858 -0.39056 0.11342 0.15314 + Local -3654.78368 -4373.41330 -4325.52659 -268.04659 -665.73317 95.05112 + n-local -425.03000 -411.13216 -406.06375 6.14973 11.56523 1.81179 + augment 215.55066 213.93629 214.22384 0.15414 -2.23313 -0.08830 + Kinetic 7196.23662 7171.14378 7185.22039 9.71596 -38.93706 -2.68512 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1322( 3) --------------------------------------- +--------------------------------------- Iteration 1322( 4) --------------------------------------- +--------------------------------------- Iteration 1322( 5) --------------------------------------- +--------------------------------------- Iteration 1322( 6) --------------------------------------- +--------------------------------------- Iteration 1322( 7) --------------------------------------- +--------------------------------------- Iteration 1322( 8) --------------------------------------- +--------------------------------------- Iteration 1322( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.39347 -4631.92975 -4599.92173 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Iteration 1324( 6) --------------------------------------- +--------------------------------------- Iteration 1324( 7) --------------------------------------- +--------------------------------------- Iteration 1324( 8) --------------------------------------- +--------------------------------------- Iteration 1324( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.95279 -4615.14371 -4606.52564 208.33658 500.92110 -68.86279 + Hartree 2948.64497 3241.74864 3250.35162 143.61023 253.93772 -93.36884 + E(xc) -1796.55420 -1797.15335 -1797.09430 -0.23461 0.22502 0.09221 + Local -3623.07917 -4348.50655 -4378.71185 -355.41715 -733.85560 159.89395 + n-local -423.20948 -406.32746 -408.34513 4.97225 11.34863 2.42404 + augment 215.60913 213.61626 214.51496 0.05782 -2.36166 -0.15129 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.06963501 eV + + energy without entropy= -555.06963501 energy(sigma->0) = -555.06963501 +--------------------------------------- Iteration 1325( 1) --------------------------------------- +--------------------------------------- Iteration 1325( 2) --------------------------------------- +--------------------------------------- Iteration 1325( 3) --------------------------------------- +--------------------------------------- Iteration 1325( 4) --------------------------------------- +--------------------------------------- Iteration 1325( 5) --------------------------------------- +--------------------------------------- Iteration 1325( 6) --------------------------------------- +--------------------------------------- Iteration 1325( 7) --------------------------------------- +--------------------------------------- Iteration 1325( 8) --------------------------------------- +--------------------------------------- Iteration 1325( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.65916 -4599.83483 -4615.60530 217.53914 508.59869 -74.22397 + Hartree 2946.46846 3242.47758 3250.79912 146.39581 263.51178 -96.43584 + E(xc) -1796.73990 -1797.34724 -1797.19377 -0.22759 0.27254 0.09096 + Local -3614.53514 -4362.76987 -4371.57137 -366.74223 -751.76275 168.61057 + n-local -423.40231 -405.38725 -409.66325 5.26339 10.74536 2.47092 + augment 215.71914 213.58924 214.63883 -0.02046 -2.31236 -0.17704 + Kinetic 7201.60898 7170.46424 7192.86274 6.18140 -40.49042 -4.47186 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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1328( 5) --------------------------------------- +--------------------------------------- Iteration 1328( 6) --------------------------------------- +--------------------------------------- Iteration 1328( 7) --------------------------------------- +--------------------------------------- Iteration 1328( 8) --------------------------------------- +--------------------------------------- Iteration 1328( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5087.56402 -4551.38429 -4643.25222 238.52817 519.72027 -67.74748 + Hartree 2944.07318 3256.33473 3233.93055 143.48769 283.29116 -95.91205 + E(xc) -1797.39991 -1798.01549 -1797.73637 -0.23787 0.36795 0.10196 + Local -3591.96591 -4421.48840 -4327.87115 -382.13570 -785.48065 163.33611 + n-local -423.74205 -403.12369 -411.01632 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--------------------------------------- +--------------------------------------- Iteration 1329( 8) --------------------------------------- +--------------------------------------- Iteration 1329( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.27350 -4542.98217 -4648.40039 245.18081 520.21616 -55.81508 + Hartree 2943.56835 3259.12126 3226.42199 142.22008 284.01646 -91.92419 + E(xc) -1797.61605 -1798.20823 -1797.93600 -0.23480 0.35044 0.09876 + Local -3585.89605 -4432.32673 -4314.46712 -386.77233 -787.07721 148.53036 + n-local -423.44840 -402.70671 -410.71810 7.43568 8.88470 3.53434 + augment 216.07934 213.55438 214.84901 -0.38851 -2.02952 -0.46873 + Kinetic 7208.05144 7171.48704 7195.48817 -0.28104 -36.26238 -9.19152 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.50662 -4541.50642 -4650.93929 252.78008 519.02400 -38.56221 + Hartree 2942.50389 3258.60459 3219.86045 142.34476 281.39633 -85.57364 + E(xc) -1797.78133 -1798.32629 -1798.07809 -0.22679 0.30764 0.08797 + Local -3580.58366 -4433.41674 -4304.38818 -393.87154 -783.27821 126.33713 + n-local -422.94193 -402.75262 -410.30240 7.68390 9.33593 4.23581 + augment 216.12013 213.57749 214.84639 -0.46243 -1.98753 -0.59161 + Kinetic 7209.31245 7171.91681 7195.55323 -1.68379 -35.13155 -11.09144 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.89576 24.86962 23.32492 6.56418 -10.33338 -5.15799 + in kB 42.25814 43.98035 41.24865 11.60834 -18.27393 -9.12158 + external pressure = 42.50 kB 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--------------------------------------- +--------------------------------------- Iteration 1331( 3) --------------------------------------- +--------------------------------------- Iteration 1331( 4) --------------------------------------- +--------------------------------------- Iteration 1331( 5) --------------------------------------- +--------------------------------------- Iteration 1331( 6) --------------------------------------- +--------------------------------------- Iteration 1331( 7) --------------------------------------- +--------------------------------------- Iteration 1331( 8) --------------------------------------- +--------------------------------------- Iteration 1331( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5102.62734 -4546.95904 -4651.43853 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+--------------------------------------- Iteration 1333( 7) --------------------------------------- +--------------------------------------- Iteration 1333( 8) --------------------------------------- +--------------------------------------- Iteration 1333( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.99917 -4573.25136 -4650.60789 283.11894 499.16215 39.53723 + Hartree 2935.20408 3239.11547 3209.19535 153.54634 258.95132 -52.26562 + E(xc) -1797.93017 -1798.19502 -1798.05534 -0.21041 0.15325 0.02294 + Local -3572.20489 -4385.12879 -4291.31967 -433.66691 -741.11539 20.17776 + n-local -421.00603 -404.63823 -409.90025 8.58980 10.99828 7.56104 + augment 216.01524 213.71497 214.78598 -0.61595 -1.85244 -1.05781 + Kinetic 7209.70657 7172.81191 7194.23593 -4.47081 -31.75216 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1335( 1) --------------------------------------- +--------------------------------------- Iteration 1335( 2) --------------------------------------- +--------------------------------------- Iteration 1335( 3) --------------------------------------- +--------------------------------------- Iteration 1335( 4) --------------------------------------- +--------------------------------------- Iteration 1335( 5) --------------------------------------- +--------------------------------------- Iteration 1335( 6) --------------------------------------- +--------------------------------------- Iteration 1335( 7) --------------------------------------- +--------------------------------------- Iteration 1335( 8) --------------------------------------- +--------------------------------------- Iteration 1335( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 1336( 4) --------------------------------------- +--------------------------------------- Iteration 1336( 5) --------------------------------------- +--------------------------------------- Iteration 1336( 6) --------------------------------------- +--------------------------------------- Iteration 1336( 7) --------------------------------------- +--------------------------------------- Iteration 1336( 8) --------------------------------------- +--------------------------------------- Iteration 1336( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5088.28260 -4625.86698 -4653.34629 311.74972 456.77249 120.88426 + Hartree 2924.93835 3211.92793 3203.27614 175.22653 231.25908 -10.28383 + 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--------------------------------------- +--------------------------------------- Iteration 1338( 8) --------------------------------------- +--------------------------------------- Iteration 1338( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5087.40680 -4657.27174 -4654.49190 320.75281 430.66410 149.73990 + Hartree 2920.99466 3196.79032 3193.22581 188.96848 219.45635 11.68951 + E(xc) -1797.23517 -1797.06313 -1797.03203 -0.15823 0.10643 -0.04535 + Local -3566.58227 -4266.95974 -4269.02875 -506.08950 -637.21030 -150.01614 + n-local -416.39832 -409.00492 -409.47246 7.97451 9.61037 10.96960 + augment 215.29342 213.94441 214.26380 -0.64152 -1.50347 -1.49407 + Kinetic 7201.84828 7175.78844 7187.44769 -5.57221 -26.50016 -22.89184 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1340( 3) --------------------------------------- +--------------------------------------- Iteration 1340( 4) --------------------------------------- +--------------------------------------- Iteration 1340( 5) --------------------------------------- +--------------------------------------- Iteration 1340( 6) --------------------------------------- +--------------------------------------- Iteration 1340( 7) --------------------------------------- +--------------------------------------- Iteration 1340( 8) --------------------------------------- +--------------------------------------- Iteration 1340( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5096.28782 -4680.24355 -4655.99761 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7) --------------------------------------- +--------------------------------------- Iteration 1342( 8) --------------------------------------- +--------------------------------------- Iteration 1342( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.49592 -4689.51157 -4667.86942 327.82759 404.82816 135.92506 + Hartree 2930.21332 3172.02857 3151.19039 200.31319 213.84613 29.82232 + E(xc) -1795.93871 -1795.89022 -1796.03066 -0.17888 0.13303 0.10087 + Local -3557.68813 -4211.35300 -4209.28635 -524.15582 -607.10656 -160.91026 + n-local -419.40121 -409.87653 -406.49215 7.80974 8.53419 7.26711 + augment 215.00740 213.81973 213.72546 -0.63951 -1.46228 -1.10721 + Kinetic 7196.13329 7173.81604 7180.09501 -5.04796 -26.25708 -18.17902 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.12280 -4688.35691 -4681.36071 330.39936 402.03341 126.95465 + Hartree 2935.42791 3166.68705 3137.40339 200.02084 213.48383 29.57736 + E(xc) -1795.63906 -1795.67414 -1795.81850 -0.21339 0.14154 0.14091 + Local -3560.60500 -4206.10719 -4181.60946 -525.82470 -603.79055 -153.26618 + n-local -420.63625 -409.33787 -406.53745 8.33811 8.37811 6.29066 + augment 215.00244 213.75107 213.72229 -0.64758 -1.50177 -1.00256 + Kinetic 7195.18574 7172.26723 7179.27122 -4.73738 -26.96416 -16.95847 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.38579 10.00205 21.84360 7.33527 -8.21958 -8.26363 + in kB 23.67192 17.68799 38.62902 12.97197 -14.53580 -14.61371 + external pressure = 26.66 kB 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Iteration 1344( 2) --------------------------------------- +--------------------------------------- Iteration 1344( 3) --------------------------------------- +--------------------------------------- Iteration 1344( 4) --------------------------------------- +--------------------------------------- Iteration 1344( 5) --------------------------------------- +--------------------------------------- Iteration 1344( 6) --------------------------------------- +--------------------------------------- Iteration 1344( 7) --------------------------------------- +--------------------------------------- Iteration 1344( 8) --------------------------------------- +--------------------------------------- Iteration 1344( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.65801 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--------------------------------------- +--------------------------------------- Iteration 1345( 5) --------------------------------------- +--------------------------------------- Iteration 1345( 6) --------------------------------------- +--------------------------------------- Iteration 1345( 7) --------------------------------------- +--------------------------------------- Iteration 1345( 8) --------------------------------------- +--------------------------------------- Iteration 1345( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5105.45936 -4677.10017 -4728.03736 334.81258 399.60242 114.75717 + Hartree 2947.84551 3157.48095 3108.39093 197.86315 210.13871 25.54741 + E(xc) -1795.18851 -1795.37749 -1795.45581 -0.28068 0.12899 0.19579 + Local -3581.33795 -4204.94732 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----------------------------------------------------------------------------------- + total drift: -0.109340 -0.283148 0.118777 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.25913575 eV + + energy without entropy= -555.25913575 energy(sigma->0) = -555.25913575 +--------------------------------------- Iteration 1346( 1) --------------------------------------- +--------------------------------------- Iteration 1346( 2) --------------------------------------- +--------------------------------------- Iteration 1346( 3) --------------------------------------- +--------------------------------------- Iteration 1346( 4) --------------------------------------- +--------------------------------------- Iteration 1346( 5) --------------------------------------- +--------------------------------------- Iteration 1346( 6) --------------------------------------- +--------------------------------------- Iteration 1346( 7) --------------------------------------- +--------------------------------------- Iteration 1346( 8) --------------------------------------- +--------------------------------------- Iteration 1346( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.62147 -4669.01635 -4760.77602 335.10178 400.14412 113.34650 + Hartree 2954.80043 3154.09335 3093.84447 196.44186 206.64097 22.42023 + E(xc) -1795.06055 -1795.29102 -1795.30888 -0.30356 0.09907 0.20884 + Local -3601.01653 -4207.86855 -4061.55859 -525.61021 -592.41959 -134.05988 + n-local -422.11272 -407.21015 -409.72752 9.46855 9.46916 4.95098 + augment 215.04191 213.55675 214.11349 -0.56967 -1.76496 -0.87557 + Kinetic 7192.42189 7166.46778 7180.57791 -2.87169 -30.48361 -15.64289 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.22578 11.50463 17.93768 11.65707 -8.31484 -9.65179 + in kB 14.54677 20.34520 31.72164 20.61479 -14.70427 -17.06857 + external pressure = 22.20 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -2.085360 -0.165507 1.897340 + 4.59911 4.78294 3.22858 1.101913 -1.686260 1.217970 + 4.82448 8.28856 6.92257 0.404315 -0.446485 0.665806 + -0.39543 1.60808 2.73299 2.897100 1.070914 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.29961819 eV + + energy without entropy= -555.29961819 energy(sigma->0) = -555.29961819 +--------------------------------------- Iteration 1347( 1) --------------------------------------- +--------------------------------------- Iteration 1347( 2) --------------------------------------- +--------------------------------------- Iteration 1347( 3) --------------------------------------- +--------------------------------------- Iteration 1347( 4) --------------------------------------- +--------------------------------------- Iteration 1347( 5) --------------------------------------- +--------------------------------------- Iteration 1347( 6) --------------------------------------- +--------------------------------------- Iteration 1347( 7) --------------------------------------- +--------------------------------------- Iteration 1347( 8) --------------------------------------- +--------------------------------------- Iteration 1347( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.25554 -4661.13753 -4797.73854 333.22151 401.63293 115.42172 + Hartree 2962.05766 3151.63035 3079.84346 194.99202 201.95045 19.05005 + E(xc) -1794.99268 -1795.22967 -1795.17987 -0.31616 0.05397 0.21064 + Local -3626.76779 -4211.66025 -4012.85813 -522.29860 -587.60625 -132.13177 + n-local -421.46380 -406.52576 -411.31793 9.49550 10.39293 5.19002 + augment 215.01857 213.50100 214.32624 -0.50486 -1.88621 -0.90338 + Kinetic 7191.38505 7164.64332 7182.04734 -1.90075 -31.90384 -16.13013 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.75426 11.99426 15.89538 12.68867 -7.36604 -9.29284 + in kB 15.48135 21.21109 28.10997 22.43910 -13.02637 -16.43380 + external pressure = 21.60 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.908989 -0.117522 1.896755 + 4.59423 4.77609 3.21223 1.074783 -2.043949 1.845593 + 4.82835 8.28190 6.92445 0.068825 0.197767 0.509281 + -0.39027 1.60147 2.73057 2.810404 1.020965 -0.643508 + 2.48314 2.44403 9.60796 0.730779 -0.576252 1.798027 + -3.58398 7.96086 9.48703 0.492485 -0.454314 -0.920125 + 7.42970 0.08457 4.72316 -0.840389 -0.329912 0.418320 + 3.06668 3.68525 5.37917 -0.194622 0.027214 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+--------------------------------------- Iteration 1348( 1) --------------------------------------- +--------------------------------------- Iteration 1348( 2) --------------------------------------- +--------------------------------------- Iteration 1348( 3) --------------------------------------- +--------------------------------------- Iteration 1348( 4) --------------------------------------- +--------------------------------------- Iteration 1348( 5) --------------------------------------- +--------------------------------------- Iteration 1348( 6) --------------------------------------- +--------------------------------------- Iteration 1348( 7) --------------------------------------- +--------------------------------------- Iteration 1348( 8) --------------------------------------- +--------------------------------------- Iteration 1348( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1350( 5) --------------------------------------- +--------------------------------------- Iteration 1350( 6) --------------------------------------- +--------------------------------------- Iteration 1350( 7) --------------------------------------- +--------------------------------------- Iteration 1350( 8) --------------------------------------- +--------------------------------------- Iteration 1350( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.67378 -4653.72001 -4905.77197 307.96649 401.91478 135.86170 + Hartree 2983.92225 3146.76636 3046.20856 190.10219 182.55037 12.00334 + E(xc) -1794.92089 -1795.00738 -1794.79044 -0.27122 -0.10875 0.17785 + Local -3725.00494 -4211.58655 -3879.19248 -494.36477 -563.45577 -141.73375 + n-local -417.58455 -406.27048 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.97154213 eV + + energy without entropy= -554.97154213 energy(sigma->0) = -554.97154213 +--------------------------------------- Iteration 1351( 1) --------------------------------------- +--------------------------------------- Iteration 1351( 2) --------------------------------------- +--------------------------------------- Iteration 1351( 3) --------------------------------------- +--------------------------------------- Iteration 1351( 4) --------------------------------------- +--------------------------------------- Iteration 1351( 5) --------------------------------------- +--------------------------------------- Iteration 1351( 6) --------------------------------------- +--------------------------------------- Iteration 1351( 7) --------------------------------------- +--------------------------------------- Iteration 1351( 8) --------------------------------------- +--------------------------------------- Iteration 1351( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.24573 -4660.28746 -4930.84535 291.76104 396.47965 143.76497 + Hartree 2991.10185 3144.19226 3039.27749 187.86825 174.90444 11.95939 + E(xc) -1794.86414 -1794.88539 -1794.64032 -0.22232 -0.14776 0.17527 + Local -3758.08863 -4202.41767 -3849.45166 -477.54536 -549.31719 -148.46787 + n-local -416.27031 -406.86588 -418.51356 6.50740 14.00719 7.27054 + augment 214.72253 213.39390 215.03990 -0.09574 -2.27114 -1.13637 + Kinetic 7185.48789 7159.88894 7187.68496 3.49361 -36.47083 -20.21388 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1353( 3) --------------------------------------- +--------------------------------------- Iteration 1353( 4) --------------------------------------- +--------------------------------------- Iteration 1353( 5) --------------------------------------- +--------------------------------------- Iteration 1353( 6) --------------------------------------- +--------------------------------------- Iteration 1353( 7) --------------------------------------- +--------------------------------------- Iteration 1353( 8) --------------------------------------- +--------------------------------------- Iteration 1353( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4916.73497 -4688.31369 -4952.86694 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7) --------------------------------------- +--------------------------------------- Iteration 1355( 8) --------------------------------------- +--------------------------------------- Iteration 1355( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.72213 -4728.78248 -4937.82992 208.79260 335.25863 159.57823 + Hartree 3019.33640 3125.49061 3026.70702 171.61172 142.52892 18.12904 + E(xc) -1794.22029 -1794.11909 -1794.03423 0.02314 -0.14786 0.21828 + Local -3847.68170 -4119.05933 -3831.29920 -385.91153 -457.17638 -168.33423 + n-local -415.86200 -410.79742 -418.24736 0.60311 12.57559 7.02428 + augment 214.66034 213.54667 215.09774 0.38048 -2.18482 -1.23873 + Kinetic 7180.58903 7158.92546 7184.46683 8.62057 -36.41296 -23.63977 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1357( 3) --------------------------------------- +--------------------------------------- Iteration 1357( 4) --------------------------------------- +--------------------------------------- Iteration 1357( 5) --------------------------------------- +--------------------------------------- Iteration 1357( 6) --------------------------------------- +--------------------------------------- Iteration 1357( 7) --------------------------------------- +--------------------------------------- Iteration 1357( 8) --------------------------------------- +--------------------------------------- Iteration 1357( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.52279 -4765.29230 -4897.24325 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--------------------------------------- +--------------------------------------- Iteration 1359( 8) --------------------------------------- +--------------------------------------- Iteration 1359( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.94970 -4786.50997 -4848.26671 180.53763 260.23376 152.85240 + Hartree 3045.03329 3115.59574 3023.15337 152.69593 116.92118 16.52101 + E(xc) -1793.67201 -1793.79405 -1794.13392 0.07187 -0.00872 0.22145 + Local -3858.47095 -4056.97472 -3907.12381 -338.86173 -363.16736 -158.48505 + n-local -422.16952 -414.02228 -409.21136 -0.32612 8.68903 7.32337 + augment 215.12538 213.77356 214.30331 0.33507 -1.84495 -1.41656 + Kinetic 7184.44590 7161.03163 7175.23618 7.10708 -32.98272 -26.39079 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1361( 3) --------------------------------------- +--------------------------------------- Iteration 1361( 4) --------------------------------------- +--------------------------------------- Iteration 1361( 5) --------------------------------------- +--------------------------------------- Iteration 1361( 6) --------------------------------------- +--------------------------------------- Iteration 1361( 7) --------------------------------------- +--------------------------------------- Iteration 1361( 8) --------------------------------------- +--------------------------------------- Iteration 1361( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.04678 -4794.43984 -4807.52538 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7) --------------------------------------- +--------------------------------------- Iteration 1363( 8) --------------------------------------- +--------------------------------------- Iteration 1363( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.01837 -4795.44485 -4781.55284 267.20977 246.51636 145.29521 + Hartree 3060.61327 3108.70696 3055.29307 154.63308 101.65282 5.79957 + E(xc) -1793.85114 -1794.27069 -1794.51311 -0.11009 0.00497 0.16279 + Local -3865.78529 -4041.36614 -4000.71877 -416.98376 -334.76014 -138.79052 + n-local -425.96942 -412.81628 -406.94289 6.12588 8.76983 8.71284 + augment 215.70734 213.88198 213.91656 -0.39988 -1.74669 -1.58283 + Kinetic 7191.59557 7164.13077 7169.62617 -2.14889 -31.75616 -28.22129 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.62544 -4793.90309 -4772.54269 300.20935 252.91119 141.58299 + Hartree 3062.03941 3108.00227 3069.01951 158.75098 99.93343 0.64371 + E(xc) -1793.99453 -1794.43494 -1794.58927 -0.18651 -0.01097 0.14331 + Local -3871.87354 -4041.74305 -4023.43865 -450.42221 -338.48253 -129.74175 + n-local -425.98497 -412.46845 -407.86859 8.39780 9.36192 9.08063 + augment 215.84397 213.93985 213.95228 -0.63008 -1.77784 -1.61253 + Kinetic 7193.18143 7164.98320 7168.88367 -4.79521 -32.03638 -28.44717 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.35914 1.14859 10.18907 11.32411 -10.10118 -8.35080 + in kB 23.62479 2.03122 18.01872 20.02598 -17.86329 -14.76787 + external pressure = 14.56 kB 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--------------------------------------- +--------------------------------------- Iteration 1365( 3) --------------------------------------- +--------------------------------------- Iteration 1365( 4) --------------------------------------- +--------------------------------------- Iteration 1365( 5) --------------------------------------- +--------------------------------------- Iteration 1365( 6) --------------------------------------- +--------------------------------------- Iteration 1365( 7) --------------------------------------- +--------------------------------------- Iteration 1365( 8) --------------------------------------- +--------------------------------------- Iteration 1365( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.17449 -4790.91040 -4764.55385 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Iteration 1367( 7) --------------------------------------- +--------------------------------------- Iteration 1367( 8) --------------------------------------- +--------------------------------------- Iteration 1367( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4911.18626 -4781.79562 -4747.36436 381.42512 271.55825 117.46715 + Hartree 3063.95536 3116.48165 3107.93111 176.22703 97.62994 -18.26394 + E(xc) -1794.48605 -1794.90908 -1794.85542 -0.34653 -0.02978 0.09791 + Local -3885.76167 -4061.21575 -4086.93051 -541.27632 -352.23399 -86.94274 + n-local -425.06849 -411.71531 -410.01637 13.61077 10.73612 9.55912 + augment 216.14804 214.05747 213.95063 -1.09108 -1.89062 -1.64450 + Kinetic 7198.47535 7167.59460 7167.18029 -10.10872 -33.11011 -28.08896 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1369( 3) --------------------------------------- +--------------------------------------- Iteration 1369( 4) --------------------------------------- +--------------------------------------- Iteration 1369( 5) --------------------------------------- +--------------------------------------- Iteration 1369( 6) --------------------------------------- +--------------------------------------- Iteration 1369( 7) --------------------------------------- +--------------------------------------- Iteration 1369( 8) --------------------------------------- +--------------------------------------- Iteration 1369( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.57414 -4774.28029 -4724.45946 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Iteration 1371( 7) --------------------------------------- +--------------------------------------- Iteration 1371( 8) --------------------------------------- +--------------------------------------- Iteration 1371( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.60487 -4773.82717 -4697.19116 372.44389 260.15110 50.82037 + Hartree 3063.21109 3122.59249 3129.01703 185.42324 96.28409 -39.33110 + E(xc) -1794.13615 -1794.73012 -1794.60024 -0.26128 0.09959 0.21317 + Local -3854.47733 -4073.93318 -4152.80096 -545.88178 -340.20986 -3.61406 + n-local -428.47851 -411.29533 -409.03668 11.50196 8.78781 6.22336 + augment 216.60214 213.97394 213.63007 -0.85834 -1.88073 -1.42858 + Kinetic 7204.16748 7165.89115 7160.81966 -7.52333 -33.54692 -25.55906 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1372( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.36337 -4776.20881 -4684.41421 350.38548 254.12782 34.42273 + Hartree 3061.71295 3118.59284 3129.71031 180.14780 97.19707 -43.74522 + E(xc) -1793.92390 -1794.57993 -1794.44403 -0.24043 0.15288 0.25673 + Local -3839.11520 -4067.18952 -4164.79693 -520.97257 -335.97312 16.14038 + n-local -429.64251 -411.06054 -408.23274 10.47317 7.92410 5.30544 + augment 216.69069 213.90300 213.52463 -0.72187 -1.86496 -1.36681 + Kinetic 7205.08008 7164.70358 7158.97518 -5.65275 -33.66234 -25.05264 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.21156 4.93344 7.09503 13.41883 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Iteration 1373( 1) --------------------------------------- +--------------------------------------- Iteration 1373( 2) --------------------------------------- +--------------------------------------- Iteration 1373( 3) --------------------------------------- +--------------------------------------- Iteration 1373( 4) --------------------------------------- +--------------------------------------- Iteration 1373( 5) --------------------------------------- +--------------------------------------- Iteration 1373( 6) --------------------------------------- +--------------------------------------- Iteration 1373( 7) --------------------------------------- +--------------------------------------- Iteration 1373( 8) --------------------------------------- +--------------------------------------- Iteration 1373( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 1374( 4) --------------------------------------- +--------------------------------------- Iteration 1374( 5) --------------------------------------- +--------------------------------------- Iteration 1374( 6) --------------------------------------- +--------------------------------------- Iteration 1374( 7) --------------------------------------- +--------------------------------------- Iteration 1374( 8) --------------------------------------- +--------------------------------------- Iteration 1374( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.98087 -4781.43675 -4667.44720 295.39432 247.58271 13.65469 + Hartree 3057.42809 3106.33915 3128.07118 161.06154 100.83448 -51.49191 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.50099 -4779.67652 -4662.18477 220.56548 257.86331 22.95886 + Hartree 3050.99261 3094.90797 3122.89180 126.93957 109.57891 -57.76873 + E(xc) -1793.36621 -1794.26570 -1793.75421 -0.22146 0.15228 0.30565 + Local -3777.15485 -4036.94641 -4179.73498 -347.11869 -353.01255 43.30066 + n-local -432.15306 -407.54107 -407.52604 6.76070 7.40843 4.90068 + augment 216.61139 213.26679 212.99325 -0.23299 -2.00222 -1.35782 + Kinetic 7207.48198 7161.14191 7154.44539 1.26470 -35.23026 -25.76005 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.68368 7.65977 3.90325 7.95730 -15.24209 -13.42075 + in kB 17.12498 13.54581 6.90265 14.07198 -26.95467 -23.73375 + external pressure = 12.52 kB 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1378( 2) --------------------------------------- +--------------------------------------- Iteration 1378( 3) --------------------------------------- +--------------------------------------- Iteration 1378( 4) --------------------------------------- +--------------------------------------- Iteration 1378( 5) --------------------------------------- +--------------------------------------- Iteration 1378( 6) --------------------------------------- +--------------------------------------- Iteration 1378( 7) --------------------------------------- +--------------------------------------- Iteration 1378( 8) --------------------------------------- +--------------------------------------- Iteration 1378( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.17627 -4777.97815 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1380( 7) --------------------------------------- +--------------------------------------- Iteration 1380( 8) --------------------------------------- +--------------------------------------- Iteration 1380( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.03477 -4778.09516 -4645.50425 192.08624 286.84889 69.53688 + Hartree 3041.78667 3111.84071 3124.08869 107.45794 121.02958 -51.10477 + E(xc) -1794.04422 -1794.76126 -1794.18307 -0.22578 0.00005 0.20621 + Local -3760.42822 -4058.43656 -4197.42689 -298.57913 -391.53697 -6.69597 + n-local -428.97772 -407.66183 -406.16692 6.84228 9.67914 7.82852 + augment 216.28043 213.26865 212.79239 -0.33726 -2.16245 -1.49800 + Kinetic 7208.69355 7165.70906 7156.22906 -0.59220 -37.08327 -27.00413 + Fock 0.00000 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.24022452 eV + + energy without entropy= -554.24022452 energy(sigma->0) = -554.24022452 +--------------------------------------- Iteration 1385( 1) --------------------------------------- +--------------------------------------- Iteration 1385( 2) --------------------------------------- +--------------------------------------- Iteration 1385( 3) --------------------------------------- +--------------------------------------- Iteration 1385( 4) --------------------------------------- +--------------------------------------- Iteration 1385( 5) --------------------------------------- +--------------------------------------- Iteration 1385( 6) --------------------------------------- +--------------------------------------- Iteration 1385( 7) --------------------------------------- +--------------------------------------- Iteration 1385( 8) --------------------------------------- +--------------------------------------- Iteration 1385( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.79566 -4756.69219 -4611.07506 231.06863 328.27700 128.80028 + Hartree 3021.34480 3189.21027 3142.31229 119.53859 134.99299 -6.07902 + E(xc) -1796.23277 -1796.32038 -1795.91992 -0.13290 -0.15982 0.22683 + Local -3754.41449 -4166.94670 -4249.05929 -344.23763 -443.30426 -114.66374 + n-local -420.61017 -412.58735 -405.36389 7.70362 12.80474 7.72187 + augment 215.87371 214.27158 213.10984 -0.82546 -2.43179 -1.39321 + Kinetic 7209.66228 7181.27333 7162.93535 -9.17686 -40.32210 -25.50212 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 29.60051 8.98137 13.71212 3.93799 -10.14325 -10.88910 + in kB 52.34661 15.88298 24.24902 6.96409 -17.93769 -19.25668 + external pressure = 30.83 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.566309 -1.909075 0.716426 + 4.62921 4.58758 2.97305 -1.462287 -1.079051 -1.029514 + 4.88603 8.28715 7.12422 -0.053762 0.796604 -2.264472 + -0.33955 1.45413 2.78084 -1.458871 1.333397 -1.585067 + 2.44545 2.39320 9.62552 0.791365 1.002934 0.208988 + -3.51696 7.98110 9.55221 0.055678 -1.784596 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--------------------------------------- +--------------------------------------- Iteration 1387( 3) --------------------------------------- +--------------------------------------- Iteration 1387( 4) --------------------------------------- +--------------------------------------- Iteration 1387( 5) --------------------------------------- +--------------------------------------- Iteration 1387( 6) --------------------------------------- +--------------------------------------- Iteration 1387( 7) --------------------------------------- +--------------------------------------- Iteration 1387( 8) --------------------------------------- +--------------------------------------- Iteration 1387( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.37028 -4717.99028 -4621.90651 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Iteration 1389( 7) --------------------------------------- +--------------------------------------- Iteration 1389( 8) --------------------------------------- +--------------------------------------- Iteration 1389( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.06528 -4676.93797 -4630.82935 300.93650 338.62779 110.35813 + Hartree 3012.10250 3233.74507 3156.87327 164.13318 159.87443 12.52321 + E(xc) -1797.53231 -1797.71101 -1796.98550 -0.07645 0.04070 0.31470 + Local -3742.72359 -4286.99871 -4248.56981 -457.57928 -480.99688 -119.66457 + n-local -418.22065 -409.48838 -409.04835 8.49022 9.53040 4.91744 + augment 215.77381 214.50717 213.62712 -1.03336 -2.23943 -1.27256 + Kinetic 7210.98948 7188.26769 7171.12104 -12.46215 -39.35518 -24.15495 + Fock 0.00000 0.00000 0.00000 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Iteration 1392( 4) --------------------------------------- +--------------------------------------- Iteration 1392( 5) --------------------------------------- +--------------------------------------- Iteration 1392( 6) --------------------------------------- +--------------------------------------- Iteration 1392( 7) --------------------------------------- +--------------------------------------- Iteration 1392( 8) --------------------------------------- +--------------------------------------- Iteration 1392( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.68420 -4646.88392 -4627.79920 348.92065 362.50262 108.52148 + Hartree 3013.06547 3239.58923 3171.48935 195.14717 190.54253 9.45058 + E(xc) -1798.17973 -1798.44621 -1797.66824 -0.14839 0.15174 0.20978 + Local 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Iteration 1393( 6) --------------------------------------- +--------------------------------------- Iteration 1393( 7) --------------------------------------- +--------------------------------------- Iteration 1393( 8) --------------------------------------- +--------------------------------------- Iteration 1393( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.61743 -4645.10690 -4625.61784 360.21211 373.05027 114.61055 + Hartree 3014.68325 3238.70737 3174.29144 202.81743 198.30875 7.35132 + E(xc) -1798.24492 -1798.51953 -1797.75621 -0.16879 0.15453 0.13285 + Local -3741.34807 -4319.82386 -4273.29156 -555.47885 -556.23443 -115.53570 + n-local -417.73231 -407.75109 -409.86550 9.82238 7.57683 6.99857 + augment 215.81271 214.59402 214.05793 -0.98463 -1.99559 -1.46497 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.07090904 eV + + energy without entropy= -554.07090904 energy(sigma->0) = -554.07090904 +--------------------------------------- Iteration 1394( 1) --------------------------------------- +--------------------------------------- Iteration 1394( 2) --------------------------------------- +--------------------------------------- Iteration 1394( 3) --------------------------------------- +--------------------------------------- Iteration 1394( 4) --------------------------------------- +--------------------------------------- Iteration 1394( 5) --------------------------------------- +--------------------------------------- Iteration 1394( 6) --------------------------------------- +--------------------------------------- Iteration 1394( 7) --------------------------------------- +--------------------------------------- Iteration 1394( 8) --------------------------------------- +--------------------------------------- Iteration 1394( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.43386 -4644.74235 -4624.10030 369.51207 383.53552 122.46017 + Hartree 3016.44578 3237.95184 3175.65959 209.87185 203.56503 5.02220 + E(xc) -1798.24043 -1798.52654 -1797.77751 -0.18211 0.14111 0.04253 + Local -3743.43782 -4318.95988 -4276.41285 -572.03284 -571.70178 -119.35712 + n-local -418.26763 -407.86965 -410.29053 9.91995 7.94118 8.43032 + augment 215.88020 214.62221 214.18875 -0.93686 -1.99914 -1.52499 + Kinetic 7211.87742 7189.65824 7179.23151 -9.51699 -36.31252 -25.32875 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1395( 1) --------------------------------------- +--------------------------------------- Iteration 1395( 2) --------------------------------------- +--------------------------------------- Iteration 1395( 3) --------------------------------------- +--------------------------------------- Iteration 1395( 4) --------------------------------------- +--------------------------------------- Iteration 1395( 5) --------------------------------------- +--------------------------------------- Iteration 1395( 6) --------------------------------------- +--------------------------------------- Iteration 1395( 7) --------------------------------------- +--------------------------------------- Iteration 1395( 8) --------------------------------------- +--------------------------------------- Iteration 1395( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1398( 7) --------------------------------------- +--------------------------------------- Iteration 1398( 8) --------------------------------------- +--------------------------------------- Iteration 1398( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.19659 -4637.05557 -4622.08064 398.15945 413.35514 135.28713 + Hartree 3014.70741 3246.91944 3171.50639 245.82004 204.28825 -8.06542 + E(xc) -1798.06502 -1798.39409 -1797.72300 -0.11304 0.02231 -0.27270 + Local -3730.81212 -4335.06098 -4274.63600 -638.90210 -598.91540 -114.67142 + n-local -420.12842 -408.24997 -410.43158 7.95802 10.89659 12.83206 + augment 216.11031 214.51838 214.46677 -0.64426 -2.21544 -1.54854 + Kinetic 7211.57542 7186.36319 7180.81598 -5.43985 -38.93451 -22.73836 + Fock 0.00000 0.00000 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Iteration 1401( 4) --------------------------------------- +--------------------------------------- Iteration 1401( 5) --------------------------------------- +--------------------------------------- Iteration 1401( 6) --------------------------------------- +--------------------------------------- Iteration 1401( 7) --------------------------------------- +--------------------------------------- Iteration 1401( 8) --------------------------------------- +--------------------------------------- Iteration 1401( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.81962 -4626.42076 -4627.03049 415.41149 416.44713 86.66555 + Hartree 2994.06270 3255.35796 3159.76690 278.88940 199.48050 -25.69302 + E(xc) -1797.55875 -1797.87979 -1797.40185 0.03384 0.03097 -0.26299 + Local 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Iteration 1402( 6) --------------------------------------- +--------------------------------------- Iteration 1402( 7) --------------------------------------- +--------------------------------------- Iteration 1402( 8) --------------------------------------- +--------------------------------------- Iteration 1402( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.15929 -4621.62983 -4632.15322 422.16394 414.21726 59.15242 + Hartree 2985.01361 3255.79104 3155.05184 287.60993 198.43712 -33.70798 + E(xc) -1797.25241 -1797.59341 -1797.15637 0.05778 0.05536 -0.21678 + Local -3656.75577 -4361.02466 -4247.15977 -708.74539 -593.14380 -18.37556 + n-local -422.26298 -408.82714 -408.10659 4.70263 11.25324 9.44808 + augment 216.06148 214.29745 214.21605 -0.43144 -2.35219 -1.06547 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.99092328 eV + + energy without entropy= -554.99092328 energy(sigma->0) = -554.99092328 +--------------------------------------- Iteration 1403( 1) --------------------------------------- +--------------------------------------- Iteration 1403( 2) --------------------------------------- +--------------------------------------- Iteration 1403( 3) --------------------------------------- +--------------------------------------- Iteration 1403( 4) --------------------------------------- +--------------------------------------- Iteration 1403( 5) --------------------------------------- +--------------------------------------- Iteration 1403( 6) --------------------------------------- +--------------------------------------- Iteration 1403( 7) --------------------------------------- +--------------------------------------- Iteration 1403( 8) --------------------------------------- +--------------------------------------- Iteration 1403( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.23613 -4615.57372 -4639.09706 430.65626 410.91531 28.81445 + Hartree 2976.33171 3255.33242 3150.44147 294.42205 197.73477 -42.64070 + E(xc) -1796.91031 -1797.29366 -1796.86600 0.05714 0.08368 -0.16294 + Local -3635.45820 -4366.33042 -4235.79082 -724.16416 -589.32892 18.57597 + n-local -422.99449 -408.42170 -407.95429 5.00622 10.80453 7.95708 + augment 216.00479 214.18943 214.10692 -0.45383 -2.35647 -0.89924 + Kinetic 7207.98186 7178.86078 7177.13351 -4.03505 -41.48580 -12.52067 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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1405( 3) --------------------------------------- +--------------------------------------- Iteration 1405( 4) --------------------------------------- +--------------------------------------- Iteration 1405( 5) --------------------------------------- +--------------------------------------- Iteration 1405( 6) --------------------------------------- +--------------------------------------- Iteration 1405( 7) --------------------------------------- +--------------------------------------- Iteration 1405( 8) --------------------------------------- +--------------------------------------- Iteration 1405( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.94600 -4602.47591 -4655.01318 454.54335 402.58854 -30.79862 + Hartree 2962.69807 3253.24824 3142.07586 302.23135 197.34885 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--------------------------------------- +--------------------------------------- Iteration 1406( 6) --------------------------------------- +--------------------------------------- Iteration 1406( 7) --------------------------------------- +--------------------------------------- Iteration 1406( 8) --------------------------------------- +--------------------------------------- Iteration 1406( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.37824 -4598.62971 -4661.63265 469.49789 398.44046 -55.53348 + Hartree 2958.09081 3251.93021 3138.37204 303.40832 197.73833 -70.78428 + E(xc) -1795.86646 -1796.41374 -1795.95005 -0.09575 0.16631 -0.01837 + Local -3589.82511 -4377.59918 -4202.18429 -768.61737 -577.50714 125.27643 + n-local -424.60310 -406.13522 -407.23888 8.44787 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--------------------------------------- +--------------------------------------- Iteration 1407( 8) --------------------------------------- +--------------------------------------- Iteration 1407( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.07845 -4598.37762 -4666.51944 484.93719 395.03796 -74.21538 + Hartree 2954.73297 3250.51229 3134.86222 302.79176 198.51923 -78.61122 + E(xc) -1795.52129 -1796.07664 -1795.64252 -0.18309 0.18774 0.00930 + Local -3582.12834 -4376.09682 -4193.82908 -781.33985 -575.16472 150.75783 + n-local -424.84384 -405.87851 -406.74448 10.36275 9.03989 2.78012 + augment 215.69421 213.49813 213.50480 -0.83876 -2.34166 -0.37532 + Kinetic 7204.99307 7171.03179 7171.49635 -7.32881 -41.41167 -5.47738 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.82763433 eV + + energy without entropy= -554.82763433 energy(sigma->0) = -554.82763433 +--------------------------------------- Iteration 1408( 1) --------------------------------------- +--------------------------------------- Iteration 1408( 2) --------------------------------------- +--------------------------------------- Iteration 1408( 3) --------------------------------------- +--------------------------------------- Iteration 1408( 4) --------------------------------------- +--------------------------------------- Iteration 1408( 5) --------------------------------------- +--------------------------------------- Iteration 1408( 6) --------------------------------------- +--------------------------------------- Iteration 1408( 7) --------------------------------------- +--------------------------------------- Iteration 1408( 8) --------------------------------------- +--------------------------------------- Iteration 1408( 9) --------------------------------------- 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Iteration 1409( 2) --------------------------------------- +--------------------------------------- Iteration 1409( 3) --------------------------------------- +--------------------------------------- Iteration 1409( 4) --------------------------------------- +--------------------------------------- Iteration 1409( 5) --------------------------------------- +--------------------------------------- Iteration 1409( 6) --------------------------------------- +--------------------------------------- Iteration 1409( 7) --------------------------------------- +--------------------------------------- Iteration 1409( 8) --------------------------------------- +--------------------------------------- Iteration 1409( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.46372 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--------------------------------------- +--------------------------------------- Iteration 1410( 5) --------------------------------------- +--------------------------------------- Iteration 1410( 6) --------------------------------------- +--------------------------------------- Iteration 1410( 7) --------------------------------------- +--------------------------------------- Iteration 1410( 8) --------------------------------------- +--------------------------------------- Iteration 1410( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5114.66819 -4615.00505 -4673.37609 513.83828 394.72292 -83.22946 + Hartree 2949.06778 3247.01052 3124.73033 289.95783 201.49497 -88.51712 + E(xc) -1794.53425 -1794.92104 -1794.70013 -0.41397 0.18307 -0.00034 + Local -3574.62024 -4357.27603 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Iteration 1411( 6) --------------------------------------- +--------------------------------------- Iteration 1411( 7) --------------------------------------- +--------------------------------------- Iteration 1411( 8) --------------------------------------- +--------------------------------------- Iteration 1411( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5114.37735 -4620.38232 -4674.75673 511.44609 398.04565 -71.11527 + Hartree 2948.07690 3246.87700 3121.40251 282.55219 201.57538 -86.31192 + E(xc) -1794.28658 -1794.60583 -1794.44743 -0.44625 0.14657 -0.02710 + Local -3573.76426 -4352.38865 -4170.85206 -780.64505 -581.33545 157.25424 + n-local -424.48990 -408.49300 -405.14650 15.50065 9.54975 3.32808 + augment 215.60523 213.11491 212.94464 -1.16044 -2.32555 -0.40609 + 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--------------------------------------- +--------------------------------------- Iteration 1412( 8) --------------------------------------- +--------------------------------------- Iteration 1412( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5116.15014 -4622.22008 -4676.24720 501.26778 401.68227 -53.94383 + Hartree 2947.29507 3247.49121 3118.08558 274.28845 200.57251 -81.71622 + E(xc) -1794.09504 -1794.37608 -1794.25638 -0.44658 0.09751 -0.05766 + Local -3571.34328 -4351.51406 -4165.51230 -761.95766 -583.48746 136.96207 + n-local -424.48059 -409.01155 -404.97157 15.30098 10.35129 4.24298 + augment 215.62656 213.04308 212.87190 -1.16057 -2.32653 -0.48058 + Kinetic 7203.72919 7160.72515 7162.96262 -11.49169 -41.12331 -6.84922 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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energy TOTEN = -554.92696028 eV + + energy without entropy= -554.92696028 energy(sigma->0) = -554.92696028 +--------------------------------------- Iteration 1413( 1) --------------------------------------- +--------------------------------------- Iteration 1413( 2) --------------------------------------- +--------------------------------------- Iteration 1413( 3) --------------------------------------- +--------------------------------------- Iteration 1413( 4) --------------------------------------- +--------------------------------------- Iteration 1413( 5) --------------------------------------- +--------------------------------------- Iteration 1413( 6) --------------------------------------- +--------------------------------------- Iteration 1413( 7) --------------------------------------- +--------------------------------------- Iteration 1413( 8) --------------------------------------- +--------------------------------------- Iteration 1413( 9) 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--------------------------------------- +--------------------------------------- Iteration 1414( 2) --------------------------------------- +--------------------------------------- Iteration 1414( 3) --------------------------------------- +--------------------------------------- Iteration 1414( 4) --------------------------------------- +--------------------------------------- Iteration 1414( 5) --------------------------------------- +--------------------------------------- Iteration 1414( 6) --------------------------------------- +--------------------------------------- Iteration 1414( 7) --------------------------------------- +--------------------------------------- Iteration 1414( 8) --------------------------------------- +--------------------------------------- Iteration 1414( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1416( 5) --------------------------------------- +--------------------------------------- Iteration 1416( 6) --------------------------------------- +--------------------------------------- Iteration 1416( 7) --------------------------------------- +--------------------------------------- Iteration 1416( 8) --------------------------------------- +--------------------------------------- Iteration 1416( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.54886 -4585.01034 -4686.48690 398.00631 396.24212 15.11373 + Hartree 2946.35404 3252.80965 3108.93741 245.50134 185.06454 -54.16446 + E(xc) -1793.74852 -1794.30368 -1794.06723 -0.15253 -0.04881 -0.09720 + Local -3542.43486 -4390.94640 -4144.57812 -637.41376 -562.00847 44.26679 + n-local -428.83153 -406.64192 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--------------------------------------- +--------------------------------------- Iteration 1417( 8) --------------------------------------- +--------------------------------------- Iteration 1417( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5154.50544 -4568.61463 -4690.65003 367.06033 387.76829 23.63726 + Hartree 2948.69004 3254.60431 3109.46271 241.44804 179.61378 -48.34324 + E(xc) -1793.87188 -1794.54490 -1794.23671 -0.04409 -0.06124 -0.07842 + Local -3539.99871 -4407.57569 -4141.17375 -605.56651 -548.54182 29.91939 + n-local -430.03327 -405.27036 -407.06109 6.07160 11.97101 6.45338 + augment 216.19955 212.84668 213.19526 -0.64274 -2.22302 -0.75176 + Kinetic 7207.69756 7155.18699 7163.32316 -7.61989 -39.44477 -11.41421 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1419( 3) --------------------------------------- +--------------------------------------- Iteration 1419( 4) --------------------------------------- +--------------------------------------- Iteration 1419( 5) --------------------------------------- +--------------------------------------- Iteration 1419( 6) --------------------------------------- +--------------------------------------- Iteration 1419( 7) --------------------------------------- +--------------------------------------- Iteration 1419( 8) --------------------------------------- +--------------------------------------- Iteration 1419( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5146.55644 -4539.49901 -4702.06988 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Iteration 1421( 7) --------------------------------------- +--------------------------------------- Iteration 1421( 8) --------------------------------------- +--------------------------------------- Iteration 1421( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.69090 -4527.13104 -4718.18339 308.04184 335.32720 15.58439 + Hartree 2982.01292 3264.47699 3119.16703 237.19990 160.74849 -39.37013 + E(xc) -1795.26689 -1796.04923 -1795.57422 0.15822 -0.03662 0.02483 + Local -3618.36159 -4455.53057 -4127.14078 -548.86900 -480.09494 26.03689 + n-local -429.35279 -402.13761 -410.10533 1.33808 10.08115 4.63213 + augment 216.48411 213.10305 214.01902 -0.30570 -2.07812 -0.64537 + Kinetic 7211.54961 7159.53085 7173.47467 -3.90296 -37.00951 -10.75301 + Fock 0.00000 0.00000 0.00000 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Iteration 1424( 4) --------------------------------------- +--------------------------------------- Iteration 1424( 5) --------------------------------------- +--------------------------------------- Iteration 1424( 6) --------------------------------------- +--------------------------------------- Iteration 1424( 7) --------------------------------------- +--------------------------------------- Iteration 1424( 8) --------------------------------------- +--------------------------------------- Iteration 1424( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.41096 -4545.13252 -4740.89614 362.82936 299.87701 -25.32747 + Hartree 3024.64433 3271.92515 3121.11487 243.48756 151.62071 -52.78103 + E(xc) -1796.29805 -1796.76002 -1796.39377 -0.06234 0.07572 0.06215 + Local 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Iteration 1425( 6) --------------------------------------- +--------------------------------------- Iteration 1425( 7) --------------------------------------- +--------------------------------------- Iteration 1425( 8) --------------------------------------- +--------------------------------------- Iteration 1425( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.40191 -4556.41336 -4745.21228 391.81844 295.77027 -43.71668 + Hartree 3038.39722 3275.53291 3119.42569 246.37211 149.72928 -61.21400 + E(xc) -1796.60542 -1796.93273 -1796.63774 -0.17301 0.09639 0.07247 + Local -3790.30526 -4441.73471 -4103.62947 -632.06860 -431.89259 102.71914 + n-local -424.35366 -407.21562 -412.79851 8.52994 7.35947 2.32376 + augment 216.60509 213.93931 214.79570 -0.82800 -1.99822 -0.36180 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.30577872 eV + + energy without entropy= -555.30577872 energy(sigma->0) = -555.30577872 +--------------------------------------- Iteration 1426( 1) --------------------------------------- +--------------------------------------- Iteration 1426( 2) --------------------------------------- +--------------------------------------- Iteration 1426( 3) --------------------------------------- +--------------------------------------- Iteration 1426( 4) --------------------------------------- +--------------------------------------- Iteration 1426( 5) --------------------------------------- +--------------------------------------- Iteration 1426( 6) --------------------------------------- +--------------------------------------- Iteration 1426( 7) --------------------------------------- +--------------------------------------- Iteration 1426( 8) --------------------------------------- +--------------------------------------- Iteration 1426( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.25392 -4567.79528 -4747.33142 420.00512 297.21712 -63.22492 + Hartree 3049.88740 3279.95978 3116.34638 248.81975 148.74115 -70.98652 + E(xc) -1796.87253 -1797.06258 -1796.85254 -0.28284 0.09369 0.08607 + Local -3826.08983 -4436.64751 -4098.30108 -659.35105 -431.85173 130.90653 + n-local -422.73748 -408.54772 -412.44499 10.97063 7.48279 1.58888 + augment 216.53444 214.10749 214.80724 -1.02167 -2.02398 -0.26682 + Kinetic 7210.27466 7169.42495 7181.47898 -10.70637 -37.08570 -5.23977 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 30.51555 10.21195 14.47538 8.43356 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Iteration 1427( 1) --------------------------------------- +--------------------------------------- Iteration 1427( 2) --------------------------------------- +--------------------------------------- Iteration 1427( 3) --------------------------------------- +--------------------------------------- Iteration 1427( 4) --------------------------------------- +--------------------------------------- Iteration 1427( 5) --------------------------------------- +--------------------------------------- Iteration 1427( 6) --------------------------------------- +--------------------------------------- Iteration 1427( 7) --------------------------------------- +--------------------------------------- Iteration 1427( 8) --------------------------------------- +--------------------------------------- Iteration 1427( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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1429( 5) --------------------------------------- +--------------------------------------- Iteration 1429( 6) --------------------------------------- +--------------------------------------- Iteration 1429( 7) --------------------------------------- +--------------------------------------- Iteration 1429( 8) --------------------------------------- +--------------------------------------- Iteration 1429( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.43018 -4592.20414 -4739.88874 462.85738 328.39759 -115.01039 + Hartree 3060.36874 3292.58707 3099.91665 248.16954 152.68439 -100.91514 + E(xc) -1797.04484 -1796.91796 -1797.00151 -0.49347 -0.03357 0.12689 + Local -3858.62131 -4430.62909 -4085.88980 -695.54318 -463.11817 210.15356 + n-local -419.93716 -412.36664 -409.41354 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--------------------------------------- +--------------------------------------- Iteration 1430( 8) --------------------------------------- +--------------------------------------- Iteration 1430( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.93037 -4594.41292 -4733.57713 456.12370 341.63919 -125.41239 + Hartree 3055.28023 3294.72412 3093.24751 244.53689 155.87154 -108.36926 + E(xc) -1796.81226 -1796.65810 -1796.83038 -0.49360 -0.08524 0.13117 + Local -3841.04009 -4432.00278 -4083.58809 -685.47759 -478.23762 227.66839 + n-local -420.46701 -413.14989 -408.26091 15.42337 11.50272 -0.30295 + augment 216.12060 214.44919 214.24812 -1.37080 -2.18989 0.11832 + Kinetic 7207.76601 7175.62958 7176.52787 -13.58925 -37.46799 -0.01022 + Fock 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.27644 -4592.68023 -4726.67575 438.99657 352.49104 -130.31360 + Hartree 3047.52004 3295.86621 3086.76566 239.15814 159.26193 -113.16840 + E(xc) -1796.48688 -1796.35160 -1796.59766 -0.45735 -0.12498 0.12852 + Local -3813.54452 -4435.89151 -4081.94490 -664.47049 -491.53007 237.32470 + n-local -421.54179 -413.39833 -407.03556 14.37461 12.38963 -0.33477 + augment 216.05214 214.44366 214.03035 -1.28879 -2.20125 0.17619 + Kinetic 7206.45231 7175.75142 7173.96373 -12.52150 -37.15075 0.91943 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 26.94768 4.51243 19.27867 13.79118 -6.86446 -5.26792 + in kB 47.65526 7.97995 34.09311 24.38883 -12.13936 -9.31598 + external pressure = 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1432( 2) --------------------------------------- +--------------------------------------- Iteration 1432( 3) --------------------------------------- +--------------------------------------- Iteration 1432( 4) --------------------------------------- +--------------------------------------- Iteration 1432( 5) --------------------------------------- +--------------------------------------- Iteration 1432( 6) --------------------------------------- +--------------------------------------- Iteration 1432( 7) --------------------------------------- +--------------------------------------- Iteration 1432( 8) --------------------------------------- +--------------------------------------- Iteration 1432( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4993.36126 -4586.65139 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--------------------------------------- +--------------------------------------- Iteration 1433( 5) --------------------------------------- +--------------------------------------- Iteration 1433( 6) --------------------------------------- +--------------------------------------- Iteration 1433( 7) --------------------------------------- +--------------------------------------- Iteration 1433( 8) --------------------------------------- +--------------------------------------- Iteration 1433( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5017.80355 -4576.40454 -4717.47733 382.62589 359.17397 -121.01170 + Hartree 3030.64563 3298.33163 3075.40649 222.94348 164.49546 -112.86352 + E(xc) -1795.89661 -1795.88977 -1796.21274 -0.33036 -0.13982 0.10374 + Local -3750.75902 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Iteration 1434( 6) --------------------------------------- +--------------------------------------- Iteration 1434( 7) --------------------------------------- +--------------------------------------- Iteration 1434( 8) --------------------------------------- +--------------------------------------- Iteration 1434( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.37187 -4562.62420 -4719.03893 349.53826 352.51720 -106.72441 + Hartree 3024.04473 3300.98065 3069.98897 212.38824 165.46573 -107.66761 + E(xc) -1795.71794 -1795.79128 -1796.10556 -0.27100 -0.10556 0.08011 + Local -3724.96147 -4471.24601 -4068.70177 -556.13181 -498.61595 210.00709 + n-local -424.38925 -410.93382 -403.50216 8.98461 11.60729 1.17912 + augment 215.75212 214.07670 213.38101 -0.77166 -2.04319 0.15859 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+--------------------------------------- Iteration 1437( 3) --------------------------------------- +--------------------------------------- Iteration 1437( 4) --------------------------------------- +--------------------------------------- Iteration 1437( 5) --------------------------------------- +--------------------------------------- Iteration 1437( 6) --------------------------------------- +--------------------------------------- Iteration 1437( 7) --------------------------------------- +--------------------------------------- Iteration 1437( 8) --------------------------------------- +--------------------------------------- Iteration 1437( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.32749 -4516.24350 -4756.61165 263.56217 299.68481 -37.88802 + Hartree 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5) --------------------------------------- +--------------------------------------- Iteration 1438( 6) --------------------------------------- +--------------------------------------- Iteration 1438( 7) --------------------------------------- +--------------------------------------- Iteration 1438( 8) --------------------------------------- +--------------------------------------- Iteration 1438( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.76181 -4505.66082 -4775.34339 245.44747 279.34501 -12.62861 + Hartree 3015.35363 3315.59742 3043.02868 169.10265 159.20248 -65.05547 + E(xc) -1795.09488 -1795.35070 -1795.45665 -0.21932 0.21840 -0.04905 + Local -3692.57506 -4538.44294 -3989.35410 -415.55344 -428.48562 79.22247 + n-local -424.57631 -406.92182 -405.45214 4.75705 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--------------------------------------- +--------------------------------------- Iteration 1439( 8) --------------------------------------- +--------------------------------------- Iteration 1439( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.00682 -4500.07804 -4792.92381 234.06744 262.81213 10.34494 + Hartree 3017.89015 3316.28316 3037.72181 162.92140 157.13337 -52.25084 + E(xc) -1794.94311 -1795.19133 -1795.26941 -0.24887 0.28982 -0.05244 + Local -3702.22845 -4543.46407 -3968.22618 -398.55717 -411.99686 44.53862 + n-local -424.36069 -407.11625 -406.65826 4.68721 2.49780 5.79623 + augment 215.38632 213.51639 213.39053 -0.01576 -1.31161 -0.27255 + Kinetic 7198.04767 7169.54576 7171.91176 3.70496 -26.87134 -2.56078 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1441( 3) --------------------------------------- +--------------------------------------- Iteration 1441( 4) --------------------------------------- +--------------------------------------- Iteration 1441( 5) --------------------------------------- +--------------------------------------- Iteration 1441( 6) --------------------------------------- +--------------------------------------- Iteration 1441( 7) --------------------------------------- +--------------------------------------- Iteration 1441( 8) --------------------------------------- +--------------------------------------- Iteration 1441( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.65359 -4506.83101 -4816.90101 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+--------------------------------------- Iteration 1442( 5) --------------------------------------- +--------------------------------------- Iteration 1442( 6) --------------------------------------- +--------------------------------------- Iteration 1442( 7) --------------------------------------- +--------------------------------------- Iteration 1442( 8) --------------------------------------- +--------------------------------------- Iteration 1442( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.32219 -4519.05258 -4821.38747 235.20022 254.83015 55.38535 + Hartree 3034.62594 3300.76849 3040.76702 165.19887 154.66491 -18.15429 + E(xc) -1794.93131 -1795.05455 -1795.15772 -0.33856 0.33784 0.04878 + Local -3762.97436 -4505.95687 -3947.63576 -402.69877 -403.11756 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Iteration 1443( 7) --------------------------------------- +--------------------------------------- Iteration 1443( 8) --------------------------------------- +--------------------------------------- Iteration 1443( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.47643 -4535.78003 -4820.68079 243.45663 266.37176 62.89283 + Hartree 3040.83518 3289.63951 3049.16315 172.23946 155.16161 -8.91565 + E(xc) -1795.05479 -1795.11729 -1795.24361 -0.34666 0.30036 0.10030 + Local -3787.03961 -4477.46516 -3958.08916 -418.26200 -414.09358 -50.76714 + n-local -422.28195 -409.47042 -409.97773 5.47978 2.10708 4.41290 + augment 215.39729 213.62211 214.06744 0.18685 -1.17375 -0.38064 + Kinetic 7194.81743 7164.02301 7180.34772 8.84196 -25.08819 -5.05034 + Fock 0.00000 0.00000 0.00000 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= -554.85925187 eV + + energy without entropy= -554.85925187 energy(sigma->0) = -554.85925187 +--------------------------------------- Iteration 1444( 1) --------------------------------------- +--------------------------------------- Iteration 1444( 2) --------------------------------------- +--------------------------------------- Iteration 1444( 3) --------------------------------------- +--------------------------------------- Iteration 1444( 4) --------------------------------------- +--------------------------------------- Iteration 1444( 5) --------------------------------------- +--------------------------------------- Iteration 1444( 6) --------------------------------------- +--------------------------------------- Iteration 1444( 7) --------------------------------------- +--------------------------------------- Iteration 1444( 8) --------------------------------------- +--------------------------------------- Iteration 1444( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.85923 -4555.02009 -4815.25066 253.42215 282.44639 68.32612 + Hartree 3046.03455 3276.70122 3060.73340 181.07456 156.10817 -0.17635 + E(xc) -1795.20675 -1795.21271 -1795.35952 -0.34429 0.24667 0.15474 + Local -3808.92063 -4444.81445 -3976.25971 -437.28711 -429.55544 -65.39062 + n-local -421.49921 -410.22874 -410.49636 5.51221 3.39438 3.60821 + augment 215.41191 213.68627 214.26227 0.19882 -1.24939 -0.36142 + Kinetic 7194.47021 7163.34852 7182.85566 9.39849 -25.79669 -5.13769 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.20365 5.23282 17.25790 11.97485 -14.40591 1.02298 + in kB 26.88669 9.25392 30.51950 21.17675 -25.47594 1.80907 + external pressure = 22.22 kB 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--------------------------------------- +--------------------------------------- Iteration 1445( 3) --------------------------------------- +--------------------------------------- Iteration 1445( 4) --------------------------------------- +--------------------------------------- Iteration 1445( 5) --------------------------------------- +--------------------------------------- Iteration 1445( 6) --------------------------------------- +--------------------------------------- Iteration 1445( 7) --------------------------------------- +--------------------------------------- Iteration 1445( 8) --------------------------------------- +--------------------------------------- Iteration 1445( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.96071 -4574.52076 -4805.68998 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Iteration 1447( 7) --------------------------------------- +--------------------------------------- Iteration 1447( 8) --------------------------------------- +--------------------------------------- Iteration 1447( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.29976 -4605.29353 -4778.25712 287.43720 334.17271 86.18744 + Hartree 3051.74492 3239.56195 3107.93798 208.01112 159.52561 31.96681 + E(xc) -1795.70866 -1795.65910 -1795.80091 -0.33973 0.06176 0.34609 + Local -3845.14365 -4356.07447 -4063.11909 -497.19236 -479.23745 -118.20939 + n-local -420.01993 -411.06362 -411.96088 5.98750 7.95268 0.62066 + augment 215.47445 213.80052 214.75957 0.09961 -1.57184 -0.20583 + Kinetic 7194.65526 7162.55827 7189.43717 8.81533 -28.77790 -4.37724 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1449( 3) --------------------------------------- +--------------------------------------- Iteration 1449( 4) --------------------------------------- +--------------------------------------- Iteration 1449( 5) --------------------------------------- +--------------------------------------- Iteration 1449( 6) --------------------------------------- +--------------------------------------- Iteration 1449( 7) --------------------------------------- +--------------------------------------- Iteration 1449( 8) --------------------------------------- +--------------------------------------- Iteration 1449( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.32924 -4616.09413 -4747.06610 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+--------------------------------------- Iteration 1452( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.40601 -4598.69110 -4711.54282 322.08549 324.93930 185.23771 + Hartree 3037.48921 3243.92787 3165.81490 202.31608 154.67350 123.08268 + E(xc) -1795.98839 -1796.32206 -1796.49432 -0.41695 0.05240 0.52795 + Local -3811.39668 -4365.19548 -4188.12923 -518.91412 -464.32445 -311.87044 + n-local -422.88920 -409.77523 -411.01168 9.23436 7.95138 -1.48914 + augment 215.69615 213.83537 215.19118 -0.46387 -1.61941 -0.02175 + Kinetic 7195.09956 7162.69507 7195.85275 0.86258 -29.51174 -3.66080 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.37745 7.24727 26.45359 14.70357 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1453( 1) --------------------------------------- +--------------------------------------- Iteration 1453( 2) --------------------------------------- +--------------------------------------- Iteration 1453( 3) --------------------------------------- +--------------------------------------- Iteration 1453( 4) --------------------------------------- +--------------------------------------- Iteration 1453( 5) --------------------------------------- +--------------------------------------- Iteration 1453( 6) --------------------------------------- +--------------------------------------- Iteration 1453( 7) --------------------------------------- +--------------------------------------- Iteration 1453( 8) --------------------------------------- +--------------------------------------- Iteration 1453( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1456( 7) --------------------------------------- +--------------------------------------- Iteration 1456( 8) --------------------------------------- +--------------------------------------- Iteration 1456( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4954.39260 -4555.84514 -4733.44810 287.42715 271.23840 263.26077 + Hartree 3027.73490 3288.77184 3161.00586 150.82074 136.84894 144.66800 + E(xc) -1795.70674 -1796.13626 -1796.40930 -0.54571 0.11404 0.35512 + Local -3803.40775 -4453.92480 -4163.49099 -428.43893 -396.27366 -406.09672 + n-local -422.63733 -409.35736 -411.87161 11.81568 5.59475 2.98051 + augment 215.41064 213.63756 215.52063 -0.73098 -1.37501 -0.35142 + Kinetic 7189.62379 7160.85884 7200.67276 -3.36093 -27.13658 -7.48662 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.64799607 eV + + energy without entropy= -554.64799607 energy(sigma->0) = -554.64799607 +--------------------------------------- Iteration 1457( 1) --------------------------------------- +--------------------------------------- Iteration 1457( 2) --------------------------------------- +--------------------------------------- Iteration 1457( 3) --------------------------------------- +--------------------------------------- Iteration 1457( 4) --------------------------------------- +--------------------------------------- Iteration 1457( 5) --------------------------------------- +--------------------------------------- Iteration 1457( 6) --------------------------------------- +--------------------------------------- Iteration 1457( 7) --------------------------------------- +--------------------------------------- Iteration 1457( 8) --------------------------------------- +--------------------------------------- Iteration 1457( 9) --------------------------------------- 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1458( 2) --------------------------------------- +--------------------------------------- Iteration 1458( 3) --------------------------------------- +--------------------------------------- Iteration 1458( 4) --------------------------------------- +--------------------------------------- Iteration 1458( 5) --------------------------------------- +--------------------------------------- Iteration 1458( 6) --------------------------------------- +--------------------------------------- Iteration 1458( 7) --------------------------------------- +--------------------------------------- Iteration 1458( 8) --------------------------------------- +--------------------------------------- Iteration 1458( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.92913 -4526.29733 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--------------------------------------- +--------------------------------------- Iteration 1459( 5) --------------------------------------- +--------------------------------------- Iteration 1459( 6) --------------------------------------- +--------------------------------------- Iteration 1459( 7) --------------------------------------- +--------------------------------------- Iteration 1459( 8) --------------------------------------- +--------------------------------------- Iteration 1459( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.74707 -4506.26190 -4806.76340 222.24048 265.82459 244.57409 + Hartree 3022.44550 3308.46784 3149.94545 117.64127 129.57638 103.81752 + E(xc) -1795.37934 -1795.82674 -1795.92852 -0.53652 -0.00209 0.28361 + Local -3819.96646 -4518.90554 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Iteration 1460( 6) --------------------------------------- +--------------------------------------- Iteration 1460( 7) --------------------------------------- +--------------------------------------- Iteration 1460( 8) --------------------------------------- +--------------------------------------- Iteration 1460( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.90247 -4482.67480 -4838.63687 196.67152 269.20842 226.84291 + Hartree 3021.93784 3313.61908 3146.71916 109.58012 131.04558 86.85660 + E(xc) -1795.34274 -1795.83113 -1795.82705 -0.51925 -0.03382 0.27276 + Local -3828.87739 -4544.89058 -4054.65558 -301.85346 -387.96659 -308.29877 + n-local -419.36395 -404.94221 -418.72097 9.33447 7.22505 5.18715 + augment 214.81462 212.84371 216.16723 -0.44741 -1.39508 -0.58819 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.32847567 eV + + energy without entropy= -554.32847567 energy(sigma->0) = -554.32847567 +--------------------------------------- Iteration 1461( 1) --------------------------------------- +--------------------------------------- Iteration 1461( 2) --------------------------------------- +--------------------------------------- Iteration 1461( 3) --------------------------------------- +--------------------------------------- Iteration 1461( 4) --------------------------------------- +--------------------------------------- Iteration 1461( 5) --------------------------------------- +--------------------------------------- Iteration 1461( 6) --------------------------------------- +--------------------------------------- Iteration 1461( 7) --------------------------------------- +--------------------------------------- Iteration 1461( 8) --------------------------------------- +--------------------------------------- Iteration 1461( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.39322 -4456.70262 -4872.67131 170.14423 274.16341 206.31772 + Hartree 3021.91031 3319.49499 3143.06355 102.76520 134.51394 70.47806 + E(xc) -1795.31749 -1795.84745 -1795.73240 -0.49213 -0.05823 0.25932 + Local -3838.92299 -4573.87163 -4020.33469 -270.73514 -396.50053 -271.54622 + n-local -418.49916 -403.15097 -420.86014 8.19253 7.63006 5.31656 + augment 214.65752 212.60871 216.32779 -0.33024 -1.41707 -0.58438 + Kinetic 7182.21651 7151.26110 7213.28080 1.53719 -26.45552 -10.28146 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1462( 1) --------------------------------------- +--------------------------------------- Iteration 1462( 2) --------------------------------------- +--------------------------------------- Iteration 1462( 3) --------------------------------------- +--------------------------------------- Iteration 1462( 4) --------------------------------------- +--------------------------------------- Iteration 1462( 5) --------------------------------------- +--------------------------------------- Iteration 1462( 6) --------------------------------------- +--------------------------------------- Iteration 1462( 7) --------------------------------------- +--------------------------------------- Iteration 1462( 8) --------------------------------------- +--------------------------------------- Iteration 1462( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1463( 3) --------------------------------------- +--------------------------------------- Iteration 1463( 4) --------------------------------------- +--------------------------------------- Iteration 1463( 5) --------------------------------------- +--------------------------------------- Iteration 1463( 6) --------------------------------------- +--------------------------------------- Iteration 1463( 7) --------------------------------------- +--------------------------------------- Iteration 1463( 8) --------------------------------------- +--------------------------------------- Iteration 1463( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.87137 -4404.68446 -4939.60805 117.59702 286.64220 161.34420 + Hartree 3022.46325 3336.09587 3133.47039 91.79243 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--------------------------------------- +--------------------------------------- Iteration 1465( 8) --------------------------------------- +--------------------------------------- Iteration 1465( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.36619 -4363.05692 -4986.84423 75.11068 300.44928 114.11267 + Hartree 3022.75156 3360.34744 3122.28071 83.61164 162.37930 17.45341 + E(xc) -1795.36525 -1795.89055 -1795.49545 -0.29504 -0.03085 0.21242 + Local -3876.23436 -4703.33212 -3895.19383 -165.24130 -452.55624 -129.96432 + n-local -415.20587 -399.95132 -427.41125 2.53104 7.64725 4.36249 + augment 214.21264 212.31291 216.82465 0.14154 -1.53660 -0.36856 + Kinetic 7177.77445 7149.56786 7219.81125 6.32183 -28.06782 -6.11667 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1468( 6) --------------------------------------- +--------------------------------------- Iteration 1468( 7) --------------------------------------- +--------------------------------------- Iteration 1468( 8) --------------------------------------- +--------------------------------------- Iteration 1468( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4869.14585 -4343.19219 -4975.57766 62.63018 325.43528 45.88948 + Hartree 3020.76457 3399.57761 3113.95925 78.89753 185.06931 -17.07984 + E(xc) -1795.92773 -1796.52492 -1796.18616 -0.22537 0.05182 0.20786 + Local -3871.52815 -4767.45591 -3894.84189 -148.99644 -501.03352 -30.48848 + n-local -414.75909 -400.44357 -424.76731 1.08791 7.10605 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--------------------------------------- +--------------------------------------- Iteration 1469( 8) --------------------------------------- +--------------------------------------- Iteration 1469( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.98223 -4353.01129 -4946.91359 76.76731 335.71733 26.83572 + Hartree 3018.09788 3408.30108 3115.82155 80.42777 190.68312 -29.43384 + E(xc) -1796.14563 -1796.77256 -1796.54079 -0.26474 0.06960 0.18176 + Local -3859.42952 -4769.59245 -3921.67582 -163.05265 -516.63718 0.71504 + n-local -415.43121 -401.46554 -421.81406 2.15500 7.26219 2.87322 + augment 214.21485 213.05929 216.23452 0.10048 -1.65764 -0.15286 + Kinetic 7179.39192 7165.20345 7214.22888 4.37996 -30.86151 -2.98570 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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eV + + energy without entropy= -553.69792176 energy(sigma->0) = -553.69792176 +--------------------------------------- Iteration 1470( 1) --------------------------------------- +--------------------------------------- Iteration 1470( 2) --------------------------------------- +--------------------------------------- Iteration 1470( 3) --------------------------------------- +--------------------------------------- Iteration 1470( 4) --------------------------------------- +--------------------------------------- Iteration 1470( 5) --------------------------------------- +--------------------------------------- Iteration 1470( 6) --------------------------------------- +--------------------------------------- Iteration 1470( 7) --------------------------------------- +--------------------------------------- Iteration 1470( 8) --------------------------------------- +--------------------------------------- Iteration 1470( 9) --------------------------------------- + FORCE on cell 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--------------------------------------- +--------------------------------------- Iteration 1471( 3) --------------------------------------- +--------------------------------------- Iteration 1471( 4) --------------------------------------- +--------------------------------------- Iteration 1471( 5) --------------------------------------- +--------------------------------------- Iteration 1471( 6) --------------------------------------- +--------------------------------------- Iteration 1471( 7) --------------------------------------- +--------------------------------------- Iteration 1471( 8) --------------------------------------- +--------------------------------------- Iteration 1471( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.78817 -4396.46438 -4866.03771 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Iteration 1473( 7) --------------------------------------- +--------------------------------------- Iteration 1473( 8) --------------------------------------- +--------------------------------------- Iteration 1473( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.84348 -4452.57651 -4779.89356 185.74744 376.91161 -27.02807 + Hartree 2995.95222 3400.29842 3147.29750 104.19755 195.61423 -75.45209 + E(xc) -1796.64989 -1797.18370 -1797.50779 -0.51689 -0.01220 0.02643 + Local -3780.91817 -4676.33414 -4102.17434 -286.31640 -558.25025 102.80687 + n-local -418.61091 -408.74579 -410.95282 9.03034 10.05414 4.22657 + augment 214.65342 214.18439 215.03405 -0.44800 -1.89548 -0.26465 + Kinetic 7186.07825 7180.92185 7198.89017 -1.76818 -33.81806 -4.21441 + Fock 0.00000 0.00000 0.00000 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Iteration 1476( 4) --------------------------------------- +--------------------------------------- Iteration 1476( 5) --------------------------------------- +--------------------------------------- Iteration 1476( 6) --------------------------------------- +--------------------------------------- Iteration 1476( 7) --------------------------------------- +--------------------------------------- Iteration 1476( 8) --------------------------------------- +--------------------------------------- Iteration 1476( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.52001 -4497.43648 -4699.20329 241.66004 367.00665 -42.95503 + Hartree 2980.17217 3379.15416 3170.48131 120.58363 182.37425 -81.83893 + E(xc) -1797.05344 -1797.37382 -1797.88000 -0.50460 -0.07071 0.07245 + Local 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Iteration 1477( 6) --------------------------------------- +--------------------------------------- Iteration 1477( 7) --------------------------------------- +--------------------------------------- Iteration 1477( 8) --------------------------------------- +--------------------------------------- Iteration 1477( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.11375 -4491.50296 -4694.26671 245.57447 351.47573 -38.09589 + Hartree 2975.63072 3378.93374 3170.02804 120.87439 176.52118 -74.59458 + E(xc) -1797.16178 -1797.39287 -1797.91793 -0.46092 -0.04301 0.09163 + Local -3708.15285 -4619.79533 -4201.87003 -359.63891 -513.45040 111.67898 + n-local -418.21408 -410.37162 -405.60603 10.86006 10.20314 2.94359 + augment 214.93546 214.18079 214.24924 -0.75081 -1.83577 -0.32880 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.53785131 eV + + energy without entropy= -554.53785131 energy(sigma->0) = -554.53785131 +--------------------------------------- Iteration 1478( 1) --------------------------------------- +--------------------------------------- Iteration 1478( 2) --------------------------------------- +--------------------------------------- Iteration 1478( 3) --------------------------------------- +--------------------------------------- Iteration 1478( 4) --------------------------------------- +--------------------------------------- Iteration 1478( 5) --------------------------------------- +--------------------------------------- Iteration 1478( 6) --------------------------------------- +--------------------------------------- Iteration 1478( 7) --------------------------------------- +--------------------------------------- Iteration 1478( 8) --------------------------------------- +--------------------------------------- Iteration 1478( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.76745 -4473.20381 -4701.45008 242.23199 332.10158 -26.71922 + Hartree 2970.98313 3384.11814 3164.14974 117.98929 170.48109 -62.62195 + E(xc) -1797.22389 -1797.37803 -1797.88745 -0.40782 0.00402 0.10235 + Local -3689.19994 -4642.22663 -4188.75910 -353.56757 -489.64783 88.03022 + n-local -418.13466 -409.97085 -405.81678 10.37955 9.13441 2.89251 + augment 215.05701 214.07603 214.23329 -0.76002 -1.74164 -0.35900 + Kinetic 7198.37720 7180.62838 7191.92323 -6.30301 -32.23043 -6.13203 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1480( 3) --------------------------------------- +--------------------------------------- Iteration 1480( 4) --------------------------------------- +--------------------------------------- Iteration 1480( 5) --------------------------------------- +--------------------------------------- Iteration 1480( 6) --------------------------------------- +--------------------------------------- Iteration 1480( 7) --------------------------------------- +--------------------------------------- Iteration 1480( 8) --------------------------------------- +--------------------------------------- Iteration 1480( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.90556 -4403.56982 -4747.08742 218.57223 291.81463 10.12577 + Hartree 2962.49012 3410.44780 3137.94038 104.72325 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--------------------------------------- +--------------------------------------- Iteration 1481( 6) --------------------------------------- +--------------------------------------- Iteration 1481( 7) --------------------------------------- +--------------------------------------- Iteration 1481( 8) --------------------------------------- +--------------------------------------- Iteration 1481( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.11708 -4358.30014 -4780.61643 201.46323 275.87264 30.63864 + Hartree 2959.88627 3429.01366 3119.95372 96.39666 152.11015 -12.74481 + E(xc) -1797.15446 -1797.28540 -1797.49691 -0.22027 0.14410 0.14632 + Local -3633.23646 -4794.22355 -4069.94932 -292.87205 -419.75846 -19.63495 + n-local -419.82326 -406.23082 -410.14867 7.54427 5.84238 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--------------------------------------- +--------------------------------------- Iteration 1482( 8) --------------------------------------- +--------------------------------------- Iteration 1482( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.33947 -4312.65959 -4817.06638 183.18154 264.78610 48.79823 + Hartree 2959.29592 3447.93435 3100.60194 88.60746 145.83339 0.67876 + E(xc) -1797.06352 -1797.25315 -1797.32065 -0.14519 0.15418 0.16643 + Local -3621.25868 -4855.28834 -4016.54425 -267.91162 -402.83250 -51.12412 + n-local -420.78440 -404.15932 -412.07288 6.14066 5.64166 3.14119 + augment 215.70121 213.41789 214.77394 -0.58021 -1.50075 -0.48430 + Kinetic 7204.71326 7167.74076 7193.74283 -5.56278 -29.68324 -7.29395 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1484( 3) --------------------------------------- +--------------------------------------- Iteration 1484( 4) --------------------------------------- +--------------------------------------- Iteration 1484( 5) --------------------------------------- +--------------------------------------- Iteration 1484( 6) --------------------------------------- +--------------------------------------- Iteration 1484( 7) --------------------------------------- +--------------------------------------- Iteration 1484( 8) --------------------------------------- +--------------------------------------- Iteration 1484( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.85267 -4241.81183 -4886.11442 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7) --------------------------------------- +--------------------------------------- Iteration 1486( 8) --------------------------------------- +--------------------------------------- Iteration 1486( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5077.78689 -4223.01968 -4934.57816 137.21974 260.65123 63.94113 + Hartree 2977.31954 3475.87459 3034.82454 77.91974 120.98302 -5.90712 + E(xc) -1796.02585 -1796.38961 -1796.19041 0.08217 0.05373 0.12478 + Local -3636.58186 -4963.37882 -3840.74870 -216.46470 -369.76088 -56.82068 + n-local -424.52251 -400.88551 -417.35883 1.57583 8.17058 4.71371 + augment 216.02137 212.91481 215.36506 -0.18505 -1.76460 -0.59219 + Kinetic 7202.37961 7154.33908 7196.19520 -1.75802 -31.92093 -9.19616 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1488( 3) --------------------------------------- +--------------------------------------- Iteration 1488( 4) --------------------------------------- +--------------------------------------- Iteration 1488( 5) --------------------------------------- +--------------------------------------- Iteration 1488( 6) --------------------------------------- +--------------------------------------- Iteration 1488( 7) --------------------------------------- +--------------------------------------- Iteration 1488( 8) --------------------------------------- +--------------------------------------- Iteration 1488( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.78531 -4259.47323 -4954.18180 146.01172 267.81131 37.66257 + Hartree 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1489( 5) --------------------------------------- +--------------------------------------- Iteration 1489( 6) --------------------------------------- +--------------------------------------- Iteration 1489( 7) --------------------------------------- +--------------------------------------- Iteration 1489( 8) --------------------------------------- +--------------------------------------- Iteration 1489( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.96128 -4292.78699 -4953.50710 157.42368 270.49164 21.03936 + Hartree 3005.52240 3425.76413 3017.65290 90.38231 110.58273 -50.14603 + E(xc) -1794.91649 -1795.24372 -1795.10716 -0.00995 0.00621 0.06127 + Local -3706.44338 -4843.77152 -3806.24411 -249.30413 -365.04997 31.33182 + n-local -425.73724 -403.73633 -418.63225 3.02234 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--------------------------------------- +--------------------------------------- Iteration 1490( 8) --------------------------------------- +--------------------------------------- Iteration 1490( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.49050 -4332.23408 -4947.08887 171.88716 271.47142 4.29421 + Hartree 3016.65893 3402.87003 3016.26880 96.53307 109.70775 -62.92118 + E(xc) -1794.65561 -1794.96638 -1794.86463 -0.06522 0.00961 0.05183 + Local -3736.25403 -4782.57998 -3810.80729 -269.38450 -364.35472 60.58146 + n-local -425.32336 -404.78306 -418.02169 3.93184 9.68265 5.23443 + augment 215.70425 213.04139 215.36259 -0.18721 -1.95269 -0.57712 + Kinetic 7192.69684 7150.06055 7192.22854 0.44773 -35.15499 -9.91055 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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1492( 2) --------------------------------------- +--------------------------------------- Iteration 1492( 3) --------------------------------------- +--------------------------------------- Iteration 1492( 4) --------------------------------------- +--------------------------------------- Iteration 1492( 5) --------------------------------------- +--------------------------------------- Iteration 1492( 6) --------------------------------------- +--------------------------------------- Iteration 1492( 7) --------------------------------------- +--------------------------------------- Iteration 1492( 8) --------------------------------------- +--------------------------------------- Iteration 1492( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.25400 -4418.38141 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--------------------------------------- +--------------------------------------- Iteration 1493( 5) --------------------------------------- +--------------------------------------- Iteration 1493( 6) --------------------------------------- +--------------------------------------- Iteration 1493( 7) --------------------------------------- +--------------------------------------- Iteration 1493( 8) --------------------------------------- +--------------------------------------- Iteration 1493( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.23626 -4459.71338 -4909.45242 220.54438 259.91232 -39.69449 + Hartree 3048.10010 3346.92433 3007.77542 114.98873 111.19937 -86.84104 + E(xc) -1794.13756 -1794.29143 -1794.44669 -0.22869 0.06163 0.02940 + Local -3822.78347 -4606.37128 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Iteration 1494( 6) --------------------------------------- +--------------------------------------- Iteration 1494( 7) --------------------------------------- +--------------------------------------- Iteration 1494( 8) --------------------------------------- +--------------------------------------- Iteration 1494( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.14359 -4496.01179 -4896.43211 235.03809 251.26188 -52.20597 + Hartree 3056.66648 3337.38998 3001.62640 120.14462 111.57826 -91.49946 + E(xc) -1794.03989 -1794.10829 -1794.37392 -0.27454 0.07543 0.02298 + Local -3846.78230 -4563.72886 -3839.25350 -352.61189 -347.87610 144.00545 + n-local -423.03091 -412.10440 -412.79824 8.38552 7.30569 4.17568 + augment 215.20789 213.61888 214.70948 -0.47674 -1.70496 -0.52067 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.99454290 eV + + energy without entropy= -554.99454290 energy(sigma->0) = -554.99454290 +--------------------------------------- Iteration 1495( 1) --------------------------------------- +--------------------------------------- Iteration 1495( 2) --------------------------------------- +--------------------------------------- Iteration 1495( 3) --------------------------------------- +--------------------------------------- Iteration 1495( 4) --------------------------------------- +--------------------------------------- Iteration 1495( 5) --------------------------------------- +--------------------------------------- Iteration 1495( 6) --------------------------------------- +--------------------------------------- Iteration 1495( 7) --------------------------------------- +--------------------------------------- Iteration 1495( 8) --------------------------------------- +--------------------------------------- Iteration 1495( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.21981 -4524.59790 -4885.62490 247.77387 241.14119 -64.11367 + Hartree 3064.42755 3333.42259 2994.18907 124.70281 111.44336 -95.60050 + E(xc) -1794.00928 -1793.99751 -1794.35042 -0.31202 0.07927 0.02200 + Local -3867.91317 -4534.16498 -3840.32918 -368.91736 -339.13816 159.68436 + n-local -422.79118 -414.13855 -411.65468 9.23539 6.71519 3.90290 + augment 215.17184 213.82821 214.56509 -0.56123 -1.59190 -0.51983 + Kinetic 7184.95028 7159.82755 7180.43049 -2.91521 -30.79593 -8.88885 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1498( 5) --------------------------------------- +--------------------------------------- Iteration 1498( 6) --------------------------------------- +--------------------------------------- Iteration 1498( 7) --------------------------------------- +--------------------------------------- Iteration 1498( 8) --------------------------------------- +--------------------------------------- Iteration 1498( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.92819 -4553.71421 -4870.15028 275.98377 214.15577 -97.46680 + Hartree 3086.56322 3346.93324 2972.02145 137.01231 109.78483 -109.44922 + E(xc) -1794.50315 -1794.37041 -1794.77038 -0.35413 0.01508 0.05252 + Local -3917.07249 -4523.76874 -3828.82400 -407.33693 -315.68319 206.10847 + n-local -421.27863 -416.24846 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--------------------------------------- +--------------------------------------- Iteration 1499( 8) --------------------------------------- +--------------------------------------- Iteration 1499( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.93898 -4546.78193 -4869.60988 283.42017 210.28910 -107.37750 + Hartree 3093.79131 3354.55862 2966.91781 141.62849 110.14356 -115.44045 + E(xc) -1794.81310 -1794.69250 -1795.05081 -0.34985 -0.03217 0.05867 + Local -3927.95675 -4538.49540 -3823.32841 -419.04722 -313.59896 222.03254 + n-local -421.20767 -415.82101 -408.66330 10.87350 5.91611 2.63583 + augment 215.39809 214.25853 214.19343 -0.84048 -1.13294 -0.55192 + Kinetic 7190.45796 7168.99710 7174.89117 -6.80460 -21.59093 -10.45797 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1501( 3) --------------------------------------- +--------------------------------------- Iteration 1501( 4) --------------------------------------- +--------------------------------------- Iteration 1501( 5) --------------------------------------- +--------------------------------------- Iteration 1501( 6) --------------------------------------- +--------------------------------------- Iteration 1501( 7) --------------------------------------- +--------------------------------------- Iteration 1501( 8) --------------------------------------- +--------------------------------------- Iteration 1501( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.80572 -4518.44857 -4871.57087 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1505( 1) --------------------------------------- +--------------------------------------- Iteration 1505( 2) --------------------------------------- +--------------------------------------- Iteration 1505( 3) --------------------------------------- +--------------------------------------- Iteration 1505( 4) --------------------------------------- +--------------------------------------- Iteration 1505( 5) --------------------------------------- +--------------------------------------- Iteration 1505( 6) --------------------------------------- +--------------------------------------- Iteration 1505( 7) --------------------------------------- +--------------------------------------- Iteration 1505( 8) --------------------------------------- +--------------------------------------- Iteration 1505( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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1507( 5) --------------------------------------- +--------------------------------------- Iteration 1507( 6) --------------------------------------- +--------------------------------------- Iteration 1507( 7) --------------------------------------- +--------------------------------------- Iteration 1507( 8) --------------------------------------- +--------------------------------------- Iteration 1507( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.09657 -4408.87935 -4876.65772 355.00161 269.22548 -183.64578 + Hartree 3102.51410 3357.04835 2996.71226 203.98201 157.04736 -165.28631 + E(xc) -1796.58330 -1797.37592 -1796.73768 -0.37474 -0.24145 0.08686 + Local -3870.78299 -4662.45605 -3849.54724 -554.66080 -420.00430 346.68197 + n-local -428.53856 -402.27739 -413.43668 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--------------------------------------- +--------------------------------------- Iteration 1508( 8) --------------------------------------- +--------------------------------------- Iteration 1508( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.17279 -4403.30707 -4876.79514 359.38605 281.97914 -192.16788 + Hartree 3097.22652 3357.80249 3001.10799 209.96754 165.08181 -167.95725 + E(xc) -1796.66965 -1797.50165 -1796.77975 -0.39351 -0.18693 0.08913 + Local -3860.10359 -4668.13285 -3854.62800 -565.48399 -440.03127 357.31807 + n-local -428.20214 -401.37252 -413.89374 11.51975 8.70416 0.71585 + augment 216.77952 213.85087 214.88674 -0.83778 -1.28232 -0.39885 + Kinetic 7210.05350 7169.56110 7182.69137 -6.93257 -20.85371 -8.95408 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1510( 2) --------------------------------------- +--------------------------------------- Iteration 1510( 3) --------------------------------------- +--------------------------------------- Iteration 1510( 4) --------------------------------------- +--------------------------------------- Iteration 1510( 5) --------------------------------------- +--------------------------------------- Iteration 1510( 6) --------------------------------------- +--------------------------------------- Iteration 1510( 7) --------------------------------------- +--------------------------------------- Iteration 1510( 8) --------------------------------------- +--------------------------------------- Iteration 1510( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.89124 -4418.08321 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--------------------------------------- +--------------------------------------- Iteration 1511( 5) --------------------------------------- +--------------------------------------- Iteration 1511( 6) --------------------------------------- +--------------------------------------- Iteration 1511( 7) --------------------------------------- +--------------------------------------- Iteration 1511( 8) --------------------------------------- +--------------------------------------- Iteration 1511( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.61008 -4437.34995 -4869.21146 347.42165 345.63507 -215.27625 + Hartree 3077.74003 3363.08091 2999.27366 216.89017 186.54152 -176.89039 + E(xc) -1796.20950 -1796.83903 -1796.22317 -0.37929 -0.10265 0.09270 + Local -3842.75072 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Iteration 1512( 6) --------------------------------------- +--------------------------------------- Iteration 1512( 7) --------------------------------------- +--------------------------------------- Iteration 1512( 8) --------------------------------------- +--------------------------------------- Iteration 1512( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.61252 -4462.01110 -4861.49399 336.03327 377.31100 -220.10885 + Hartree 3071.40436 3363.61696 2997.46094 215.88946 193.54604 -180.70242 + E(xc) -1795.91232 -1796.43332 -1795.91889 -0.33646 -0.12230 0.09922 + Local -3841.48577 -4623.83211 -3864.23498 -551.40768 -555.16538 397.28095 + n-local -424.65371 -407.42825 -412.94346 9.33147 12.12327 -0.36674 + augment 216.14692 214.20798 214.57698 -0.60926 -2.09983 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.14404999 eV + + energy without entropy= -555.14404999 energy(sigma->0) = -555.14404999 +--------------------------------------- Iteration 1513( 1) --------------------------------------- +--------------------------------------- Iteration 1513( 2) --------------------------------------- +--------------------------------------- Iteration 1513( 3) --------------------------------------- +--------------------------------------- Iteration 1513( 4) --------------------------------------- +--------------------------------------- Iteration 1513( 5) --------------------------------------- +--------------------------------------- Iteration 1513( 6) --------------------------------------- +--------------------------------------- Iteration 1513( 7) --------------------------------------- +--------------------------------------- Iteration 1513( 8) --------------------------------------- +--------------------------------------- Iteration 1513( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.97627 -4490.08333 -4850.42002 323.48065 412.32179 -221.28747 + Hartree 3065.85315 3362.15113 2997.47777 213.74614 200.74544 -184.60283 + E(xc) -1795.60861 -1796.04220 -1795.62812 -0.27977 -0.16120 0.09736 + Local -3841.85744 -4597.46906 -3873.89390 -537.80642 -594.14503 402.85343 + n-local -423.55697 -409.40161 -411.87465 8.24032 14.15090 -0.11873 + augment 215.83610 214.26086 214.34404 -0.54080 -2.34238 -0.26941 + Kinetic 7197.32705 7174.80314 7174.67801 -2.72322 -37.52686 -6.75236 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.78982 14.99173 11.45595 4.11690 -6.95735 -10.08001 + in kB 27.92329 26.51193 20.25911 7.28048 -12.30364 -17.82585 + external pressure = 24.90 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.688724 -1.066112 0.792460 + 4.80042 4.73741 3.17945 -0.126149 1.167632 -0.283938 + -4.76029 8.48638 6.80163 0.497432 -0.379242 -0.361995 + -0.08737 1.92745 2.75874 -1.857732 -0.947572 -0.798117 + 2.49821 2.49943 9.77971 0.858307 1.766323 -0.225556 + -3.40646 8.05096 9.53662 -0.701313 1.924385 1.216249 + 7.62529 0.43707 4.76871 -0.391804 1.090188 -1.476641 + 3.00083 3.89827 5.34309 0.266964 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+--------------------------------------- Iteration 1514( 1) --------------------------------------- +--------------------------------------- Iteration 1514( 2) --------------------------------------- +--------------------------------------- Iteration 1514( 3) --------------------------------------- +--------------------------------------- Iteration 1514( 4) --------------------------------------- +--------------------------------------- Iteration 1514( 5) --------------------------------------- +--------------------------------------- Iteration 1514( 6) --------------------------------------- +--------------------------------------- Iteration 1514( 7) --------------------------------------- +--------------------------------------- Iteration 1514( 8) --------------------------------------- +--------------------------------------- Iteration 1514( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.75730787 eV + + energy without entropy= -553.75730787 energy(sigma->0) = -553.75730787 +--------------------------------------- Iteration 1517( 1) --------------------------------------- +--------------------------------------- Iteration 1517( 2) --------------------------------------- +--------------------------------------- Iteration 1517( 3) --------------------------------------- +--------------------------------------- Iteration 1517( 4) --------------------------------------- +--------------------------------------- Iteration 1517( 5) --------------------------------------- +--------------------------------------- Iteration 1517( 6) --------------------------------------- +--------------------------------------- Iteration 1517( 7) --------------------------------------- +--------------------------------------- Iteration 1517( 8) --------------------------------------- +--------------------------------------- Iteration 1517( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.37800 -4613.89455 -4788.11163 312.18777 522.84164 -167.84455 + Hartree 3050.93552 3327.08819 3019.31866 204.90448 225.34171 -185.35091 + E(xc) -1794.27536 -1794.57234 -1794.47082 -0.13986 -0.30739 -0.08554 + Local -3847.48663 -4448.66176 -3952.37951 -517.68903 -720.75543 356.82040 + n-local -420.08097 -414.06432 -406.66682 6.32641 20.19870 4.80605 + augment 214.62426 214.21300 213.34614 -0.50758 -2.91843 -0.65995 + Kinetic 7184.85709 7179.25866 7167.20460 -3.74369 -45.23784 -11.12670 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1519( 3) --------------------------------------- +--------------------------------------- Iteration 1519( 4) --------------------------------------- +--------------------------------------- Iteration 1519( 5) --------------------------------------- +--------------------------------------- Iteration 1519( 6) --------------------------------------- +--------------------------------------- Iteration 1519( 7) --------------------------------------- +--------------------------------------- Iteration 1519( 8) --------------------------------------- +--------------------------------------- Iteration 1519( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.08077 -4662.47132 -4767.28493 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Iteration 1521( 7) --------------------------------------- +--------------------------------------- Iteration 1521( 8) --------------------------------------- +--------------------------------------- Iteration 1521( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.00473 -4676.71398 -4765.96611 418.32263 479.86133 -60.94954 + Hartree 3049.97880 3283.19244 3041.97034 225.69084 220.14911 -144.33912 + E(xc) -1793.12835 -1793.55241 -1793.43382 -0.34717 -0.14584 -0.17882 + Local -3857.37588 -4343.88014 -3997.38025 -636.09642 -678.02189 213.97693 + n-local -420.82770 -414.78118 -407.43677 12.66640 16.62135 9.14836 + augment 214.24386 214.08787 213.20950 -0.92566 -2.54416 -1.11633 + Kinetic 7176.28146 7175.92579 7164.93748 -7.67082 -40.25090 -17.60716 + Fock 0.00000 0.00000 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+--------------------------------------- Iteration 1525( 6) --------------------------------------- +--------------------------------------- Iteration 1525( 7) --------------------------------------- +--------------------------------------- Iteration 1525( 8) --------------------------------------- +--------------------------------------- Iteration 1525( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.56897 -4602.49401 -4819.85678 518.18893 348.64669 8.59086 + Hartree 3060.40419 3293.07663 3035.43143 265.48417 189.90388 -96.63699 + E(xc) -1793.08976 -1793.93440 -1793.46074 -0.50703 0.28978 -0.03817 + Local -3863.38056 -4418.31029 -3942.89706 -771.33135 -528.05890 97.31453 + n-local -423.98663 -408.47516 -412.13406 17.53316 6.28700 9.37443 + augment 214.64630 213.68056 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--------------------------------------- +--------------------------------------- Iteration 1526( 8) --------------------------------------- +--------------------------------------- Iteration 1526( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.92667 -4579.04455 -4838.38293 519.78427 327.77017 17.77209 + Hartree 3061.95629 3300.48817 3031.59856 270.24150 183.45458 -87.37327 + E(xc) -1793.15751 -1794.04758 -1793.50592 -0.47801 0.34988 0.00327 + Local -3865.82074 -4446.79538 -3922.30709 -778.73932 -502.05103 78.91858 + n-local -424.40044 -407.64332 -413.68677 17.04196 4.74005 9.23749 + augment 214.77473 213.65240 214.11505 -1.09436 -1.64331 -1.50072 + Kinetic 7178.56420 7168.16380 7172.61672 -6.70463 -31.09344 -24.44804 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1528( 3) --------------------------------------- +--------------------------------------- Iteration 1528( 4) --------------------------------------- +--------------------------------------- Iteration 1528( 5) --------------------------------------- +--------------------------------------- Iteration 1528( 6) --------------------------------------- +--------------------------------------- Iteration 1528( 7) --------------------------------------- +--------------------------------------- Iteration 1528( 8) --------------------------------------- +--------------------------------------- Iteration 1528( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.72211 -4545.86618 -4870.03623 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drift: -0.290205 0.105041 0.189182 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.00169507 eV + + energy without entropy= -554.00169507 energy(sigma->0) = -554.00169507 +--------------------------------------- Iteration 1530( 1) --------------------------------------- +--------------------------------------- Iteration 1530( 2) --------------------------------------- +--------------------------------------- Iteration 1530( 3) --------------------------------------- +--------------------------------------- Iteration 1530( 4) --------------------------------------- +--------------------------------------- Iteration 1530( 5) --------------------------------------- +--------------------------------------- Iteration 1530( 6) --------------------------------------- +--------------------------------------- Iteration 1530( 7) --------------------------------------- +--------------------------------------- Iteration 1530( 8) --------------------------------------- +--------------------------------------- Iteration 1530( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.98374 -4536.93938 -4885.23289 423.46361 333.24458 34.30036 + Hartree 3065.57742 3316.25444 3028.98330 253.94973 173.09155 -57.01467 + E(xc) -1793.49638 -1794.20052 -1793.65944 -0.14380 0.26287 0.22938 + Local -3894.41582 -4500.67013 -3877.71317 -676.71989 -494.06561 30.62401 + n-local -422.80992 -408.55907 -417.38660 9.60164 6.35331 6.61079 + augment 214.98736 213.71792 214.65977 -0.50632 -1.76969 -1.52193 + Kinetic 7180.39336 7164.71882 7176.65568 0.38664 -32.74118 -26.81648 + Fock 0.00000 0.00000 0.00000 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1533( 4) --------------------------------------- +--------------------------------------- Iteration 1533( 5) --------------------------------------- +--------------------------------------- Iteration 1533( 6) --------------------------------------- +--------------------------------------- Iteration 1533( 7) --------------------------------------- +--------------------------------------- Iteration 1533( 8) --------------------------------------- +--------------------------------------- Iteration 1533( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4883.53166 -4561.16978 -4863.70369 314.52608 387.30506 56.48178 + Hartree 3070.88537 3304.93296 3044.88136 224.14700 172.36524 -37.49804 + E(xc) -1793.86594 -1794.30244 -1793.97792 0.17371 0.00989 0.35040 + Local -3918.35399 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Iteration 1534( 6) --------------------------------------- +--------------------------------------- Iteration 1534( 7) --------------------------------------- +--------------------------------------- Iteration 1534( 8) --------------------------------------- +--------------------------------------- Iteration 1534( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.00502 -4573.32192 -4847.07744 289.13259 402.37280 70.67834 + Hartree 3072.28426 3300.20902 3050.63493 214.78178 170.35823 -31.29445 + E(xc) -1793.95656 -1794.31795 -1794.09509 0.23257 -0.07738 0.35025 + Local -3919.84153 -4450.41187 -3935.10371 -513.84524 -551.87702 -30.74594 + n-local -419.99380 -411.12201 -414.45257 0.33530 13.89423 5.64883 + augment 214.90222 213.68230 214.44032 0.23334 -2.36734 -1.58403 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.64992079 eV + + energy without entropy= -553.64992079 energy(sigma->0) = -553.64992079 +--------------------------------------- Iteration 1535( 1) --------------------------------------- +--------------------------------------- Iteration 1535( 2) --------------------------------------- +--------------------------------------- Iteration 1535( 3) --------------------------------------- +--------------------------------------- Iteration 1535( 4) --------------------------------------- +--------------------------------------- Iteration 1535( 5) --------------------------------------- +--------------------------------------- Iteration 1535( 6) --------------------------------------- +--------------------------------------- Iteration 1535( 7) --------------------------------------- +--------------------------------------- Iteration 1535( 8) --------------------------------------- +--------------------------------------- Iteration 1535( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4888.39166 -4583.24742 -4829.15848 271.87099 412.60799 87.85267 + Hartree 3073.27739 3297.10372 3055.10423 205.49336 166.84560 -25.13553 + E(xc) -1794.02755 -1794.33658 -1794.20956 0.24645 -0.15535 0.33514 + Local -3917.21796 -4438.39642 -3955.89829 -487.86316 -556.70966 -52.73887 + n-local -420.42232 -412.13114 -413.39878 -0.35531 15.46918 6.37685 + augment 214.94739 213.72808 214.36403 0.31508 -2.49758 -1.65767 + Kinetic 7185.28995 7166.50195 7176.04820 8.89030 -40.60794 -29.88582 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1537( 3) --------------------------------------- +--------------------------------------- Iteration 1537( 4) --------------------------------------- +--------------------------------------- Iteration 1537( 5) --------------------------------------- +--------------------------------------- Iteration 1537( 6) --------------------------------------- +--------------------------------------- Iteration 1537( 7) --------------------------------------- +--------------------------------------- Iteration 1537( 8) --------------------------------------- +--------------------------------------- Iteration 1537( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.04994 -4585.08916 -4800.40911 257.79809 413.23368 127.31476 + Hartree 3074.90471 3300.34043 3057.42410 185.34228 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total drift: -0.136515 -0.151573 0.133735 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.02173586 eV + + energy without entropy= -555.02173586 energy(sigma->0) = -555.02173586 +--------------------------------------- Iteration 1543( 1) --------------------------------------- +--------------------------------------- Iteration 1543( 2) --------------------------------------- +--------------------------------------- Iteration 1543( 3) --------------------------------------- +--------------------------------------- Iteration 1543( 4) --------------------------------------- +--------------------------------------- Iteration 1543( 5) --------------------------------------- +--------------------------------------- Iteration 1543( 6) --------------------------------------- +--------------------------------------- Iteration 1543( 7) --------------------------------------- +--------------------------------------- Iteration 1543( 8) --------------------------------------- +--------------------------------------- Iteration 1543( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.56736 -4407.16239 -4883.66176 245.52269 264.68703 191.81955 + Hartree 3077.76166 3400.30805 3000.78387 120.29070 104.73922 8.12143 + E(xc) -1795.74616 -1796.25178 -1795.99475 -0.41055 0.02312 0.27601 + Local -3866.57888 -4712.57843 -3848.66470 -362.97139 -353.15572 -182.06459 + n-local -424.23365 -406.74458 -412.75125 10.26909 9.36876 9.95376 + augment 215.86119 213.63281 214.61968 -0.35943 -2.07328 -1.85808 + Kinetic 7198.85659 7166.22059 7185.21504 2.33781 -36.69892 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1545( 1) --------------------------------------- +--------------------------------------- Iteration 1545( 2) --------------------------------------- +--------------------------------------- Iteration 1545( 3) --------------------------------------- +--------------------------------------- Iteration 1545( 4) --------------------------------------- +--------------------------------------- Iteration 1545( 5) --------------------------------------- +--------------------------------------- Iteration 1545( 6) --------------------------------------- +--------------------------------------- Iteration 1545( 7) --------------------------------------- +--------------------------------------- Iteration 1545( 8) --------------------------------------- +--------------------------------------- Iteration 1545( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 1546( 4) --------------------------------------- +--------------------------------------- Iteration 1546( 5) --------------------------------------- +--------------------------------------- Iteration 1546( 6) --------------------------------------- +--------------------------------------- Iteration 1546( 7) --------------------------------------- +--------------------------------------- Iteration 1546( 8) --------------------------------------- +--------------------------------------- Iteration 1546( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.39275 -4320.73439 -4951.88257 201.91948 200.75944 155.50276 + Hartree 3082.55246 3452.66323 2972.20712 84.03165 89.88587 -0.75675 + 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--------------------------------------- +--------------------------------------- Iteration 1548( 8) --------------------------------------- +--------------------------------------- Iteration 1548( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.02472 -4317.88832 -4963.07296 155.46815 198.45344 119.69443 + Hartree 3087.86957 3461.32342 2966.96232 55.41215 88.99822 -8.09573 + E(xc) -1797.37272 -1797.69092 -1797.41224 -0.37760 0.11634 0.44719 + Local -3908.92059 -4861.11395 -3739.28391 -204.68672 -276.56224 -101.41036 + n-local -420.50066 -405.07350 -414.49164 9.39984 6.05885 5.13945 + augment 216.01125 213.78219 215.20646 -0.58575 -1.76577 -1.29418 + Kinetic 7205.11866 7170.16153 7194.16523 -2.46555 -32.68176 -25.18507 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.95361 20.27326 18.84608 12.16452 -17.38293 -10.70426 + in kB 44.12887 35.85198 33.32809 21.51218 -30.74060 -18.92980 + external pressure = 37.77 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.412726 -0.673097 1.767350 + 4.66887 4.68824 2.93305 0.580554 1.236853 2.186243 + 0.07256 0.04283 7.04563 -1.062225 0.032961 0.440471 + -0.37312 1.56271 2.86313 0.815017 2.977329 0.866331 + 2.68048 2.61213 9.71426 0.747659 0.729181 -0.387865 + -3.41244 8.15761 9.52777 -0.550272 -1.076517 -0.214036 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--------------------------------------- +--------------------------------------- Iteration 1550( 3) --------------------------------------- +--------------------------------------- Iteration 1550( 4) --------------------------------------- +--------------------------------------- Iteration 1550( 5) --------------------------------------- +--------------------------------------- Iteration 1550( 6) --------------------------------------- +--------------------------------------- Iteration 1550( 7) --------------------------------------- +--------------------------------------- Iteration 1550( 8) --------------------------------------- +--------------------------------------- Iteration 1550( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4889.61562 -4356.21253 -4952.90594 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+--------------------------------------- Iteration 1551( 5) --------------------------------------- +--------------------------------------- Iteration 1551( 6) --------------------------------------- +--------------------------------------- Iteration 1551( 7) --------------------------------------- +--------------------------------------- Iteration 1551( 8) --------------------------------------- +--------------------------------------- Iteration 1551( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4876.39419 -4383.44487 -4945.03510 92.24367 240.96543 85.57630 + Hartree 3098.45498 3431.26840 2975.91706 23.99047 95.49544 -7.41684 + E(xc) -1797.29934 -1797.40672 -1797.36481 -0.23602 -0.06621 0.57970 + Local -3954.92987 -4769.49332 -3764.77653 -111.09159 -321.64489 -73.45690 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Iteration 1552( 7) --------------------------------------- +--------------------------------------- Iteration 1552( 8) --------------------------------------- +--------------------------------------- Iteration 1552( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4863.48308 -4411.56143 -4937.38476 80.93283 259.33300 85.94215 + Hartree 3103.06912 3414.43628 2980.78941 20.33062 97.82702 -3.30875 + E(xc) -1797.14609 -1797.23443 -1797.20632 -0.19606 -0.12412 0.59293 + Local -3971.88577 -4725.36138 -3777.17024 -96.61576 -340.58497 -78.79619 + n-local -418.58987 -410.06144 -413.63931 5.35270 11.30286 0.93582 + augment 215.80973 214.08421 215.18557 -0.38475 -2.10888 -0.79780 + Kinetic 7201.54521 7170.88759 7192.72896 -2.01651 -35.56004 -19.34739 + Fock 0.00000 0.00000 0.00000 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TOTEN = -555.49744743 eV + + energy without entropy= -555.49744743 energy(sigma->0) = -555.49744743 +--------------------------------------- Iteration 1553( 1) --------------------------------------- +--------------------------------------- Iteration 1553( 2) --------------------------------------- +--------------------------------------- Iteration 1553( 3) --------------------------------------- +--------------------------------------- Iteration 1553( 4) --------------------------------------- +--------------------------------------- Iteration 1553( 5) --------------------------------------- +--------------------------------------- Iteration 1553( 6) --------------------------------------- +--------------------------------------- Iteration 1553( 7) --------------------------------------- +--------------------------------------- Iteration 1553( 8) --------------------------------------- +--------------------------------------- Iteration 1553( 9) --------------------------------------- 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1554( 2) --------------------------------------- +--------------------------------------- Iteration 1554( 3) --------------------------------------- +--------------------------------------- Iteration 1554( 4) --------------------------------------- +--------------------------------------- Iteration 1554( 5) --------------------------------------- +--------------------------------------- Iteration 1554( 6) --------------------------------------- +--------------------------------------- Iteration 1554( 7) --------------------------------------- +--------------------------------------- Iteration 1554( 8) --------------------------------------- +--------------------------------------- Iteration 1554( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.98776 -4461.15757 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--------------------------------------- +--------------------------------------- Iteration 1555( 5) --------------------------------------- +--------------------------------------- Iteration 1555( 6) --------------------------------------- +--------------------------------------- Iteration 1555( 7) --------------------------------------- +--------------------------------------- Iteration 1555( 8) --------------------------------------- +--------------------------------------- Iteration 1555( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4838.08995 -4480.32634 -4916.53382 81.78300 302.78423 118.26082 + Hartree 3116.17661 3364.91033 2995.01880 28.91394 103.21240 15.62960 + E(xc) -1796.56798 -1796.74716 -1796.61612 -0.15053 -0.22601 0.48716 + Local -4009.93523 -4607.90936 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Iteration 1556( 6) --------------------------------------- +--------------------------------------- Iteration 1556( 7) --------------------------------------- +--------------------------------------- Iteration 1556( 8) --------------------------------------- +--------------------------------------- Iteration 1556( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4838.36696 -4495.33183 -4907.64226 89.65355 309.71344 132.22372 + Hartree 3118.43234 3351.44444 2999.79610 36.02173 105.07303 22.10643 + E(xc) -1796.34098 -1796.58514 -1796.41153 -0.14916 -0.22537 0.43744 + Local -4012.41775 -4579.51631 -3825.19689 -121.90211 -392.82179 -148.38857 + n-local -418.14266 -408.84599 -413.39852 4.21221 14.72816 3.08978 + augment 215.46876 213.83691 214.77805 -0.19570 -2.42552 -0.79483 + 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1558( 1) --------------------------------------- +--------------------------------------- Iteration 1558( 2) --------------------------------------- +--------------------------------------- Iteration 1558( 3) --------------------------------------- +--------------------------------------- Iteration 1558( 4) --------------------------------------- +--------------------------------------- Iteration 1558( 5) --------------------------------------- +--------------------------------------- Iteration 1558( 6) --------------------------------------- +--------------------------------------- Iteration 1558( 7) --------------------------------------- +--------------------------------------- Iteration 1558( 8) --------------------------------------- +--------------------------------------- Iteration 1558( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1559( 3) --------------------------------------- +--------------------------------------- Iteration 1559( 4) --------------------------------------- +--------------------------------------- Iteration 1559( 5) --------------------------------------- +--------------------------------------- Iteration 1559( 6) --------------------------------------- +--------------------------------------- Iteration 1559( 7) --------------------------------------- +--------------------------------------- Iteration 1559( 8) --------------------------------------- +--------------------------------------- Iteration 1559( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.00206 -4517.99249 -4865.52065 116.05402 299.10558 157.77160 + Hartree 3116.32298 3323.09113 3017.83506 60.41047 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--------------------------------------- +--------------------------------------- Iteration 1560( 6) --------------------------------------- +--------------------------------------- Iteration 1560( 7) --------------------------------------- +--------------------------------------- Iteration 1560( 8) --------------------------------------- +--------------------------------------- Iteration 1560( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.32169 -4519.48282 -4847.70222 124.09861 286.59188 160.33123 + Hartree 3113.62246 3318.02005 3025.64320 67.99288 114.69453 34.71083 + E(xc) -1795.50386 -1796.07229 -1795.89980 -0.07264 0.02056 0.35095 + Local -3965.86075 -4521.91535 -3905.39684 -189.95852 -383.42928 -187.92231 + n-local -423.63247 -407.34871 -410.88539 3.22845 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--------------------------------------- +--------------------------------------- Iteration 1561( 8) --------------------------------------- +--------------------------------------- Iteration 1561( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.16189 -4518.70061 -4830.32476 132.40580 272.05549 161.36193 + Hartree 3110.54029 3315.08649 3034.29647 74.81758 116.68264 33.90544 + E(xc) -1795.42265 -1796.02792 -1795.90992 -0.04129 0.10220 0.33881 + Local -3948.60578 -4519.71330 -3929.82381 -205.38792 -373.13301 -187.88755 + n-local -424.94185 -407.00064 -409.80598 2.99066 8.27593 5.28570 + augment 215.97857 213.57701 214.26218 -0.19141 -2.01739 -1.10886 + Kinetic 7201.44353 7165.11492 7179.05565 -1.16832 -35.95955 -21.49482 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1563( 2) --------------------------------------- +--------------------------------------- Iteration 1563( 3) --------------------------------------- +--------------------------------------- Iteration 1563( 4) --------------------------------------- +--------------------------------------- Iteration 1563( 5) --------------------------------------- +--------------------------------------- Iteration 1563( 6) --------------------------------------- +--------------------------------------- Iteration 1563( 7) --------------------------------------- +--------------------------------------- Iteration 1563( 8) --------------------------------------- +--------------------------------------- Iteration 1563( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.00747 -4512.74608 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--------------------------------------- +--------------------------------------- Iteration 1564( 5) --------------------------------------- +--------------------------------------- Iteration 1564( 6) --------------------------------------- +--------------------------------------- Iteration 1564( 7) --------------------------------------- +--------------------------------------- Iteration 1564( 8) --------------------------------------- +--------------------------------------- Iteration 1564( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.78554 -4509.42843 -4798.58570 167.82396 236.31028 164.76478 + Hartree 3100.35738 3313.77333 3061.47541 90.12321 120.12433 27.46955 + E(xc) -1795.29178 -1795.82898 -1795.84970 -0.00777 0.20265 0.28348 + Local -3909.51313 -4526.21023 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Iteration 1565( 6) --------------------------------------- +--------------------------------------- Iteration 1565( 7) --------------------------------------- +--------------------------------------- Iteration 1565( 8) --------------------------------------- +--------------------------------------- Iteration 1565( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.48285 -4506.93148 -4797.36617 184.38586 231.37782 167.71134 + Hartree 3096.28029 3313.25535 3069.55818 93.51069 120.76740 25.71552 + E(xc) -1795.18899 -1795.66249 -1795.69821 -0.03416 0.18205 0.26816 + Local -3901.12735 -4527.19153 -3998.47122 -272.61804 -343.34819 -182.98849 + n-local -426.40655 -407.23811 -410.29084 4.60991 5.06398 7.30028 + augment 216.30714 213.32190 214.42675 -0.57511 -1.54355 -1.46943 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.47324203 eV + + energy without entropy= -555.47324203 energy(sigma->0) = -555.47324203 +--------------------------------------- Iteration 1566( 1) --------------------------------------- +--------------------------------------- Iteration 1566( 2) --------------------------------------- +--------------------------------------- Iteration 1566( 3) --------------------------------------- +--------------------------------------- Iteration 1566( 4) --------------------------------------- +--------------------------------------- Iteration 1566( 5) --------------------------------------- +--------------------------------------- Iteration 1566( 6) --------------------------------------- +--------------------------------------- Iteration 1566( 7) --------------------------------------- +--------------------------------------- Iteration 1566( 8) --------------------------------------- +--------------------------------------- Iteration 1566( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.00640 -4505.56990 -4800.14267 202.33573 230.64232 171.83706 + Hartree 3091.73662 3311.78820 3076.46503 96.17214 121.23533 24.76307 + E(xc) -1795.06460 -1795.46905 -1795.50788 -0.07821 0.13886 0.25550 + Local -3894.09467 -4525.94685 -4004.34377 -291.09578 -343.75696 -185.29923 + n-local -426.03313 -407.56157 -411.37344 5.98593 5.41856 7.69646 + augment 216.33186 213.27580 214.56704 -0.73538 -1.49024 -1.53708 + Kinetic 7204.35453 7157.05139 7178.86275 -10.05520 -27.30170 -26.47697 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1567( 1) --------------------------------------- +--------------------------------------- Iteration 1567( 2) --------------------------------------- +--------------------------------------- Iteration 1567( 3) --------------------------------------- +--------------------------------------- Iteration 1567( 4) --------------------------------------- +--------------------------------------- Iteration 1567( 5) --------------------------------------- +--------------------------------------- Iteration 1567( 6) --------------------------------------- +--------------------------------------- Iteration 1567( 7) --------------------------------------- +--------------------------------------- Iteration 1567( 8) --------------------------------------- +--------------------------------------- Iteration 1567( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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1568( 3) --------------------------------------- +--------------------------------------- Iteration 1568( 4) --------------------------------------- +--------------------------------------- Iteration 1568( 5) --------------------------------------- +--------------------------------------- Iteration 1568( 6) --------------------------------------- +--------------------------------------- Iteration 1568( 7) --------------------------------------- +--------------------------------------- Iteration 1568( 8) --------------------------------------- +--------------------------------------- Iteration 1568( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.64207 -4506.12428 -4812.91639 235.57627 239.24467 183.15948 + Hartree 3080.84582 3305.39034 3085.72466 99.30671 121.30583 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Iteration 1574( 7) --------------------------------------- +--------------------------------------- Iteration 1574( 8) --------------------------------------- +--------------------------------------- Iteration 1574( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.81121 -4511.47471 -4834.19223 183.48732 234.34921 187.95850 + Hartree 3005.34224 3266.35381 3089.78314 63.43526 107.94193 35.62138 + E(xc) -1793.88861 -1794.00361 -1793.90791 -0.26582 -0.12688 0.06584 + Local -3710.42269 -4470.06522 -3990.28771 -236.54021 -332.56634 -213.55817 + n-local -426.83352 -408.55894 -418.47736 9.02079 8.70993 9.37533 + augment 216.53151 213.23821 215.08380 -0.93331 -1.39441 -1.47802 + Kinetic 7200.22807 7147.24254 7173.96129 -11.97208 -23.70605 -25.88566 + Fock 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.30391 -4506.78220 -4828.73886 149.74657 219.60313 175.71957 + Hartree 2985.14222 3262.11398 3090.50043 48.28189 103.27251 35.73764 + E(xc) -1793.67854 -1793.81975 -1793.70159 -0.22962 -0.06566 0.08935 + Local -3657.46313 -4470.73640 -3995.52012 -190.07258 -313.80895 -203.78554 + n-local -427.72004 -408.33582 -418.39278 7.87669 7.50067 8.33271 + augment 216.56951 213.25484 214.99344 -0.78594 -1.34032 -1.36667 + Kinetic 7199.84920 7147.36774 7171.56455 -9.99257 -23.46736 -24.34049 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.16813 -0.16481 -2.52211 4.82445 -8.30598 -9.61343 + in kB 26.82387 -0.29146 -4.46019 8.53173 -14.68859 -17.00074 + external pressure = 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--------------------------------------- +--------------------------------------- Iteration 1576( 3) --------------------------------------- +--------------------------------------- Iteration 1576( 4) --------------------------------------- +--------------------------------------- Iteration 1576( 5) --------------------------------------- +--------------------------------------- Iteration 1576( 6) --------------------------------------- +--------------------------------------- Iteration 1576( 7) --------------------------------------- +--------------------------------------- Iteration 1576( 8) --------------------------------------- +--------------------------------------- Iteration 1576( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.74324 -4500.42415 -4819.97675 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7) --------------------------------------- +--------------------------------------- Iteration 1578( 8) --------------------------------------- +--------------------------------------- Iteration 1578( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5176.25306 -4489.88430 -4792.54981 50.37407 170.32695 133.23862 + Hartree 2919.60819 3261.04692 3095.79776 -1.55752 84.69899 31.13721 + E(xc) -1793.27293 -1793.46558 -1793.35853 -0.18482 0.09092 0.18707 + Local -3482.46543 -4488.64575 -4032.52074 -46.71558 -247.25067 -163.19865 + n-local -429.63077 -407.00125 -415.50979 5.16904 4.39091 5.43036 + augment 216.46424 213.20049 214.35203 -0.44905 -1.22936 -1.03543 + Kinetic 7199.49284 7150.55074 7164.76006 -4.45793 -23.36097 -19.97960 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1580( 3) --------------------------------------- +--------------------------------------- Iteration 1580( 4) --------------------------------------- +--------------------------------------- Iteration 1580( 5) --------------------------------------- +--------------------------------------- Iteration 1580( 6) --------------------------------------- +--------------------------------------- Iteration 1580( 7) --------------------------------------- +--------------------------------------- Iteration 1580( 8) --------------------------------------- +--------------------------------------- Iteration 1580( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5246.28417 -4496.24993 -4750.71514 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--------------------------------------- +--------------------------------------- Iteration 1582( 8) --------------------------------------- +--------------------------------------- Iteration 1582( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5296.82224 -4525.91693 -4701.63745 -2.09922 139.98943 127.62093 + Hartree 2846.66276 3257.87050 3105.15318 -46.44470 59.01914 27.98245 + E(xc) -1792.76329 -1792.73383 -1793.15037 -0.36306 0.04120 0.15243 + Local -3292.06863 -4456.68650 -4122.69579 50.97828 -189.51662 -154.16415 + n-local -430.65536 -410.60272 -407.17267 6.98468 4.79444 5.59577 + augment 216.10471 213.33928 213.32748 -0.39746 -1.30244 -0.99085 + Kinetic 7197.19063 7155.11953 7157.43271 -1.80380 -24.91828 -18.74998 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1585( 6) --------------------------------------- +--------------------------------------- Iteration 1585( 7) --------------------------------------- +--------------------------------------- Iteration 1585( 8) --------------------------------------- +--------------------------------------- Iteration 1585( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5302.90788 -4591.58912 -4660.10101 21.00975 157.96186 150.27734 + Hartree 2834.37085 3232.83207 3111.67925 -54.80334 56.16296 31.04893 + E(xc) -1792.88759 -1792.60691 -1793.35167 -0.56750 -0.07318 0.05253 + Local -3274.44793 -4369.67731 -4166.29865 40.99367 -203.20003 -176.29142 + n-local -429.31653 -414.11465 -403.90020 10.57033 7.01321 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--------------------------------------- +--------------------------------------- Iteration 1586( 8) --------------------------------------- +--------------------------------------- Iteration 1586( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5283.70066 -4610.79394 -4664.15250 33.21874 169.18478 154.83131 + Hartree 2839.41939 3222.40114 3112.53611 -53.21506 58.81060 31.32797 + E(xc) -1793.10230 -1792.74779 -1793.48514 -0.61375 -0.11718 0.01633 + Local -3297.99347 -4340.33440 -4163.58319 28.66057 -216.50337 -180.16783 + n-local -427.93171 -414.61632 -404.39214 11.47540 8.06079 8.34195 + augment 215.72649 213.59587 213.10827 -0.63445 -1.46404 -1.23628 + Kinetic 7195.25915 7159.25848 7158.73810 -3.70552 -26.63438 -20.41146 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-553.85343247 eV + + energy without entropy= -553.85343247 energy(sigma->0) = -553.85343247 +--------------------------------------- Iteration 1587( 1) --------------------------------------- +--------------------------------------- Iteration 1587( 2) --------------------------------------- +--------------------------------------- Iteration 1587( 3) --------------------------------------- +--------------------------------------- Iteration 1587( 4) --------------------------------------- +--------------------------------------- Iteration 1587( 5) --------------------------------------- +--------------------------------------- Iteration 1587( 6) --------------------------------------- +--------------------------------------- Iteration 1587( 7) --------------------------------------- +--------------------------------------- Iteration 1587( 8) --------------------------------------- +--------------------------------------- Iteration 1587( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5255.65340 -4625.63395 -4677.87090 44.45696 181.08404 156.40641 + Hartree 2847.69278 3213.17977 3112.36784 -49.71348 62.73068 30.58399 + E(xc) -1793.39750 -1792.97620 -1793.65081 -0.63813 -0.15798 -0.02390 + Local -3333.01966 -4316.20534 -4151.15544 14.91690 -231.72132 -180.21748 + n-local -426.03601 -414.73855 -405.86719 12.17822 8.93435 9.03892 + augment 215.62612 213.67379 213.27064 -0.69699 -1.50840 -1.28552 + Kinetic 7194.78571 7160.48981 7160.86699 -4.33064 -26.87786 -20.37924 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 6.77085 -5.43785 14.73395 16.17284 -7.51650 -5.87683 + in kB 11.97381 -9.61649 26.05605 28.60064 -13.29245 -10.39280 + external pressure = 9.47 kB 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--------------------------------------- +--------------------------------------- Iteration 1588( 3) --------------------------------------- +--------------------------------------- Iteration 1588( 4) --------------------------------------- +--------------------------------------- Iteration 1588( 5) --------------------------------------- +--------------------------------------- Iteration 1588( 6) --------------------------------------- +--------------------------------------- Iteration 1588( 7) --------------------------------------- +--------------------------------------- Iteration 1588( 8) --------------------------------------- +--------------------------------------- Iteration 1588( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5221.27626 -4635.01456 -4699.52079 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Iteration 1590( 7) --------------------------------------- +--------------------------------------- Iteration 1590( 8) --------------------------------------- +--------------------------------------- Iteration 1590( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5146.89417 -4636.09727 -4754.54720 59.36213 206.81937 138.98894 + Hartree 2879.38386 3204.53204 3108.85537 -30.59735 78.45720 20.61557 + E(xc) -1794.60170 -1794.00981 -1794.32668 -0.57093 -0.15053 -0.13324 + Local -3466.46165 -4296.29465 -4078.98294 -20.09829 -272.72485 -152.10550 + n-local -419.34440 -413.91629 -411.99543 11.31476 9.50145 10.06738 + augment 215.32934 213.97380 214.08210 -0.76204 -1.56870 -1.30761 + Kinetic 7192.80786 7165.15651 7170.31997 -4.87538 -27.79054 -18.42735 + Fock 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.98622 -4628.36647 -4780.83776 57.46347 210.29034 125.84456 + Hartree 2888.74974 3208.80201 3108.76329 -22.27591 83.70349 14.95134 + E(xc) -1795.03356 -1794.41942 -1794.59640 -0.50932 -0.09731 -0.15159 + Local -3506.00948 -4307.97818 -4055.59256 -28.16237 -281.77851 -133.70972 + n-local -417.28679 -413.18016 -414.27579 10.21107 8.86946 9.82253 + augment 215.24878 214.06743 214.37643 -0.72088 -1.56757 -1.25615 + Kinetic 7192.27140 7166.92578 7173.87469 -4.42175 -28.28275 -17.20571 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.72667 2.62382 8.48472 11.58431 -8.86285 -1.70475 + in kB 36.65380 4.64005 15.00469 20.48611 -15.67339 -3.01474 + external pressure = 18.77 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--------------------------------------- +--------------------------------------- Iteration 1592( 3) --------------------------------------- +--------------------------------------- Iteration 1592( 4) --------------------------------------- +--------------------------------------- Iteration 1592( 5) --------------------------------------- +--------------------------------------- Iteration 1592( 6) --------------------------------------- +--------------------------------------- Iteration 1592( 7) --------------------------------------- +--------------------------------------- Iteration 1592( 8) --------------------------------------- +--------------------------------------- Iteration 1592( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5088.26256 -4616.43215 -4801.58481 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-554.01061925 eV + + energy without entropy= -554.01061925 energy(sigma->0) = -554.01061925 +--------------------------------------- Iteration 1595( 1) --------------------------------------- +--------------------------------------- Iteration 1595( 2) --------------------------------------- +--------------------------------------- Iteration 1595( 3) --------------------------------------- +--------------------------------------- Iteration 1595( 4) --------------------------------------- +--------------------------------------- Iteration 1595( 5) --------------------------------------- +--------------------------------------- Iteration 1595( 6) --------------------------------------- +--------------------------------------- Iteration 1595( 7) --------------------------------------- +--------------------------------------- Iteration 1595( 8) --------------------------------------- +--------------------------------------- Iteration 1595( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.41817 -4568.70524 -4808.68809 55.86201 222.30144 54.52189 + Hartree 2911.40696 3241.75268 3123.67062 20.85774 100.35255 -8.87472 + E(xc) -1796.35202 -1796.06172 -1795.82079 -0.24427 0.13586 -0.09130 + Local -3568.38748 -4398.17101 -4048.57558 -77.80617 -310.20503 -43.26820 + n-local -416.56566 -408.80181 -418.11337 5.00868 6.41177 6.19029 + augment 215.35855 214.16631 215.08034 -0.36456 -1.63831 -0.74967 + Kinetic 7194.94433 7172.58632 7184.53720 -0.33257 -30.94792 -10.04954 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 26.75932 13.53836 8.86314 2.98085 -13.58963 -2.32125 + in kB 47.32215 23.94172 15.67389 5.27144 -24.03240 -4.10499 + external pressure = 28.98 kB 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--------------------------------------- +--------------------------------------- Iteration 1596( 3) --------------------------------------- +--------------------------------------- Iteration 1596( 4) --------------------------------------- +--------------------------------------- Iteration 1596( 5) --------------------------------------- +--------------------------------------- Iteration 1596( 6) --------------------------------------- +--------------------------------------- Iteration 1596( 7) --------------------------------------- +--------------------------------------- Iteration 1596( 8) --------------------------------------- +--------------------------------------- Iteration 1596( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5082.69431 -4552.93379 -4792.51532 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Iteration 1598( 7) --------------------------------------- +--------------------------------------- Iteration 1598( 8) --------------------------------------- +--------------------------------------- Iteration 1598( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5117.74546 -4527.54597 -4746.35911 98.61929 256.00510 10.59110 + Hartree 2921.50943 3261.90943 3144.69446 57.81733 117.86077 -16.24768 + E(xc) -1796.82816 -1796.99699 -1796.84464 -0.23705 0.25489 0.02345 + Local -3538.81324 -4456.80103 -4127.34629 -158.82746 -359.73518 3.19118 + n-local -423.37404 -406.04311 -413.64250 4.93148 5.77472 2.69591 + augment 216.00530 214.06924 215.01357 -0.18225 -1.73324 -0.27647 + Kinetic 7202.88446 7173.38129 7186.79128 2.65171 -32.85020 -3.49040 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1600( 3) --------------------------------------- +--------------------------------------- Iteration 1600( 4) --------------------------------------- +--------------------------------------- Iteration 1600( 5) --------------------------------------- +--------------------------------------- Iteration 1600( 6) --------------------------------------- +--------------------------------------- Iteration 1600( 7) --------------------------------------- +--------------------------------------- Iteration 1600( 8) --------------------------------------- +--------------------------------------- Iteration 1600( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.78229 -4516.22113 -4701.68900 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--------------------------------------- +--------------------------------------- Iteration 1604( 3) --------------------------------------- +--------------------------------------- Iteration 1604( 4) --------------------------------------- +--------------------------------------- Iteration 1604( 5) --------------------------------------- +--------------------------------------- Iteration 1604( 6) --------------------------------------- +--------------------------------------- Iteration 1604( 7) --------------------------------------- +--------------------------------------- Iteration 1604( 8) --------------------------------------- +--------------------------------------- Iteration 1604( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5137.65864 -4541.18461 -4657.01998 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--------------------------------------- +--------------------------------------- Iteration 1606( 8) --------------------------------------- +--------------------------------------- Iteration 1606( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5125.88867 -4561.00317 -4650.18058 148.08279 313.91308 -4.39646 + Hartree 2930.11431 3220.00606 3226.40512 67.56437 151.11016 -21.56435 + E(xc) -1797.20835 -1797.42665 -1797.11603 -0.28244 0.10832 0.05559 + Local -3545.36188 -4374.22292 -4306.53740 -214.70071 -450.46052 21.29656 + n-local -424.03014 -403.99661 -414.75595 6.68519 7.78040 1.73277 + augment 216.59184 213.59958 215.08728 -0.30812 -1.53290 0.14983 + Kinetic 7212.78321 7165.51233 7188.58883 0.90547 -27.60852 3.14415 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 1608( 3) --------------------------------------- +--------------------------------------- Iteration 1608( 4) --------------------------------------- +--------------------------------------- Iteration 1608( 5) --------------------------------------- +--------------------------------------- Iteration 1608( 6) --------------------------------------- +--------------------------------------- Iteration 1608( 7) --------------------------------------- +--------------------------------------- Iteration 1608( 8) --------------------------------------- +--------------------------------------- Iteration 1608( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.14744 -4574.07757 -4649.23218 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1610( 7) --------------------------------------- +--------------------------------------- Iteration 1610( 8) --------------------------------------- +--------------------------------------- Iteration 1610( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.64632 -4580.88171 -4651.65985 146.63318 243.59818 9.87525 + Hartree 2906.70082 3219.31023 3227.32258 72.65178 129.19261 -23.12546 + E(xc) -1796.30202 -1796.61255 -1796.24821 -0.17420 0.14233 0.03037 + Local -3509.77185 -4357.12403 -4308.10830 -217.30503 -364.63181 10.92459 + n-local -424.13829 -404.56674 -415.86988 5.28965 4.81974 2.53845 + augment 216.32937 213.54724 215.05606 -0.44729 -1.09386 0.08831 + Kinetic 7205.68758 7163.37283 7185.54666 -2.63669 -21.05730 1.69029 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1612( 3) --------------------------------------- +--------------------------------------- Iteration 1612( 4) --------------------------------------- +--------------------------------------- Iteration 1612( 5) --------------------------------------- +--------------------------------------- Iteration 1612( 6) --------------------------------------- +--------------------------------------- Iteration 1612( 7) --------------------------------------- +--------------------------------------- Iteration 1612( 8) --------------------------------------- +--------------------------------------- Iteration 1612( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.24564 -4589.77630 -4652.86411 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--------------------------------------- +--------------------------------------- Iteration 1614( 8) --------------------------------------- +--------------------------------------- Iteration 1614( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5145.85639 -4606.35918 -4651.85741 174.62480 216.58046 16.89788 + Hartree 2908.12848 3209.74838 3202.46700 74.24499 116.21100 -14.97161 + E(xc) -1794.94495 -1795.48286 -1795.23533 -0.23303 0.14504 0.08373 + Local -3497.16510 -4325.67442 -4280.90404 -241.84335 -326.25356 -5.38983 + n-local -426.99842 -404.90554 -412.68718 7.37244 4.04677 1.80247 + augment 215.97232 213.26902 214.52976 -0.66388 -1.05880 0.15779 + Kinetic 7200.16783 7160.40202 7179.23953 -6.31946 -20.85837 2.34304 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 1616( 3) --------------------------------------- +--------------------------------------- Iteration 1616( 4) --------------------------------------- +--------------------------------------- Iteration 1616( 5) --------------------------------------- +--------------------------------------- Iteration 1616( 6) --------------------------------------- +--------------------------------------- Iteration 1616( 7) --------------------------------------- +--------------------------------------- Iteration 1616( 8) --------------------------------------- +--------------------------------------- Iteration 1616( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5133.57827 -4628.29044 -4652.37059 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--------------------------------------- +--------------------------------------- Iteration 1618( 8) --------------------------------------- +--------------------------------------- Iteration 1618( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.22351 -4648.79522 -4660.24974 193.56586 279.40056 25.36192 + Hartree 2947.27149 3178.17439 3186.73110 68.73384 129.89526 -4.86427 + E(xc) -1794.29749 -1794.84997 -1794.59575 -0.28743 -0.02512 0.09519 + Local -3577.86314 -4251.11639 -4255.75999 -252.73279 -396.64652 -24.79055 + n-local -427.26640 -405.56445 -411.51162 9.19508 8.50035 1.92163 + augment 215.75280 213.03302 214.02686 -0.77133 -1.58096 0.16774 + Kinetic 7199.96542 7158.19275 7174.44311 -8.25523 -27.63444 2.92907 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1620( 3) --------------------------------------- +--------------------------------------- Iteration 1620( 4) --------------------------------------- +--------------------------------------- Iteration 1620( 5) --------------------------------------- +--------------------------------------- Iteration 1620( 6) --------------------------------------- +--------------------------------------- Iteration 1620( 7) --------------------------------------- +--------------------------------------- Iteration 1620( 8) --------------------------------------- +--------------------------------------- Iteration 1620( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5071.17483 -4657.52340 -4675.35052 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+--------------------------------------- Iteration 1621( 5) --------------------------------------- +--------------------------------------- Iteration 1621( 6) --------------------------------------- +--------------------------------------- Iteration 1621( 7) --------------------------------------- +--------------------------------------- Iteration 1621( 8) --------------------------------------- +--------------------------------------- Iteration 1621( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.94358 -4654.34593 -4682.98206 202.63752 341.20392 20.59893 + Hartree 2978.90921 3180.29639 3175.43828 76.44435 143.36237 -5.56219 + E(xc) -1794.64020 -1794.88644 -1794.63848 -0.29731 -0.17538 0.17491 + Local -3660.03289 -4248.05390 -4222.31562 -269.81447 -466.34771 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7) --------------------------------------- +--------------------------------------- Iteration 1622( 8) --------------------------------------- +--------------------------------------- Iteration 1622( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5042.42031 -4645.30681 -4688.71994 207.40569 354.73350 17.70466 + Hartree 2988.95941 3189.39162 3170.98972 84.53894 144.52653 -6.75680 + E(xc) -1794.92366 -1795.09861 -1794.86259 -0.27571 -0.22062 0.21763 + Local -3682.77082 -4266.31121 -4211.84033 -283.45738 -479.49573 -15.19566 + n-local -423.36175 -407.83698 -412.35955 8.97779 13.93980 0.90625 + augment 215.84962 213.26138 213.98816 -0.70574 -2.21859 0.00653 + Kinetic 7203.51296 7160.28747 7173.68454 -7.23826 -35.64642 -0.02651 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1624( 3) --------------------------------------- +--------------------------------------- Iteration 1624( 4) --------------------------------------- +--------------------------------------- Iteration 1624( 5) --------------------------------------- +--------------------------------------- Iteration 1624( 6) --------------------------------------- +--------------------------------------- Iteration 1624( 7) --------------------------------------- +--------------------------------------- Iteration 1624( 8) --------------------------------------- +--------------------------------------- Iteration 1624( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.49637 -4612.08327 -4690.92660 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Iteration 1626( 7) --------------------------------------- +--------------------------------------- Iteration 1626( 8) --------------------------------------- +--------------------------------------- Iteration 1626( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.33099 -4570.25938 -4681.31455 245.87198 351.46081 12.30501 + Hartree 3020.34143 3244.16268 3156.65888 140.15284 131.58970 -20.05295 + E(xc) -1796.02568 -1796.42034 -1796.20812 -0.07534 -0.23353 0.26476 + Local -3715.33410 -4394.26351 -4200.98639 -382.54372 -461.62206 5.94309 + n-local -425.94010 -405.13670 -408.57650 5.54232 14.99890 1.45364 + augment 216.26386 213.31945 213.86473 -0.47680 -2.44591 -0.30160 + Kinetic 7211.73695 7165.31617 7177.22754 -4.35326 -39.74316 -5.44221 + Fock 0.00000 0.00000 0.00000 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Iteration 1629( 5) --------------------------------------- +--------------------------------------- Iteration 1629( 6) --------------------------------------- +--------------------------------------- Iteration 1629( 7) --------------------------------------- +--------------------------------------- Iteration 1629( 8) --------------------------------------- +--------------------------------------- Iteration 1629( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.92663 -4524.31336 -4656.03535 301.57659 319.04149 14.16231 + Hartree 3037.09454 3276.44058 3156.98596 184.78626 123.79758 -41.62801 + E(xc) -1796.67973 -1797.39858 -1797.24743 -0.00223 -0.05922 0.15543 + Local -3718.80383 -4471.41278 -4223.45298 -483.94705 -424.63338 29.88649 + n-local -430.08822 -403.90245 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1632( 2) --------------------------------------- +--------------------------------------- Iteration 1632( 3) --------------------------------------- +--------------------------------------- Iteration 1632( 4) --------------------------------------- +--------------------------------------- Iteration 1632( 5) --------------------------------------- +--------------------------------------- Iteration 1632( 6) --------------------------------------- +--------------------------------------- Iteration 1632( 7) --------------------------------------- +--------------------------------------- Iteration 1632( 8) --------------------------------------- +--------------------------------------- Iteration 1632( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.32369 -4528.79907 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--------------------------------------- +--------------------------------------- Iteration 1633( 5) --------------------------------------- +--------------------------------------- Iteration 1633( 6) --------------------------------------- +--------------------------------------- Iteration 1633( 7) --------------------------------------- +--------------------------------------- Iteration 1633( 8) --------------------------------------- +--------------------------------------- Iteration 1633( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.93362 -4541.70153 -4643.75430 381.95505 295.65782 17.04237 + Hartree 3059.93486 3283.70602 3170.20106 211.34976 132.46921 -69.48535 + E(xc) -1797.69594 -1798.48269 -1798.47296 -0.21721 0.06165 0.05009 + Local -3790.15418 -4464.08112 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Iteration 1634( 6) --------------------------------------- +--------------------------------------- Iteration 1634( 7) --------------------------------------- +--------------------------------------- Iteration 1634( 8) --------------------------------------- +--------------------------------------- Iteration 1634( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.08656 -4558.05224 -4649.44084 390.29627 290.32029 15.44508 + Hartree 3064.18565 3278.50494 3174.03541 210.18364 137.15750 -74.00129 + E(xc) -1797.80389 -1798.54071 -1798.52996 -0.27092 0.10841 0.04843 + Local -3816.47194 -4443.41355 -4249.91407 -591.82567 -414.15035 65.20079 + n-local -427.17918 -405.61447 -404.98418 11.29871 7.74124 7.22364 + augment 216.52198 214.11378 214.65886 -0.74602 -1.74827 -0.84851 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.73227060 eV + + energy without entropy= -554.73227060 energy(sigma->0) = -554.73227060 +--------------------------------------- Iteration 1635( 1) --------------------------------------- +--------------------------------------- Iteration 1635( 2) --------------------------------------- +--------------------------------------- Iteration 1635( 3) --------------------------------------- +--------------------------------------- Iteration 1635( 4) --------------------------------------- +--------------------------------------- Iteration 1635( 5) --------------------------------------- +--------------------------------------- Iteration 1635( 6) --------------------------------------- +--------------------------------------- Iteration 1635( 7) --------------------------------------- +--------------------------------------- Iteration 1635( 8) --------------------------------------- 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1636( 1) --------------------------------------- +--------------------------------------- Iteration 1636( 2) --------------------------------------- +--------------------------------------- Iteration 1636( 3) --------------------------------------- +--------------------------------------- Iteration 1636( 4) --------------------------------------- +--------------------------------------- Iteration 1636( 5) --------------------------------------- +--------------------------------------- Iteration 1636( 6) --------------------------------------- +--------------------------------------- Iteration 1636( 7) --------------------------------------- +--------------------------------------- Iteration 1636( 8) --------------------------------------- +--------------------------------------- Iteration 1636( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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1637( 3) --------------------------------------- +--------------------------------------- Iteration 1637( 4) --------------------------------------- +--------------------------------------- Iteration 1637( 5) --------------------------------------- +--------------------------------------- Iteration 1637( 6) --------------------------------------- +--------------------------------------- Iteration 1637( 7) --------------------------------------- +--------------------------------------- Iteration 1637( 8) --------------------------------------- +--------------------------------------- Iteration 1637( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.64667 -4612.23599 -4680.86939 373.75179 270.73552 -3.33326 + Hartree 3073.59038 3258.81631 3180.87188 197.80926 148.38917 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--------------------------------------- +--------------------------------------- Iteration 1639( 8) --------------------------------------- +--------------------------------------- Iteration 1639( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4869.76081 -4645.05284 -4704.31270 351.65912 259.92120 -24.72104 + Hartree 3075.49374 3246.82338 3176.58797 190.37655 147.88235 -78.53586 + E(xc) -1797.15056 -1797.43640 -1797.32549 -0.09858 0.33104 0.27190 + Local -3931.34648 -4328.80668 -4206.66953 -536.57462 -400.56121 104.88021 + n-local -417.73678 -409.63647 -411.83479 8.57354 2.87883 3.63551 + augment 215.33841 214.23695 215.02974 -0.58770 -1.40280 -0.73551 + Kinetic 7196.67804 7176.02544 7194.77852 -5.13571 -28.90536 -13.94928 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1641( 3) --------------------------------------- +--------------------------------------- Iteration 1641( 4) --------------------------------------- +--------------------------------------- Iteration 1641( 5) --------------------------------------- +--------------------------------------- Iteration 1641( 6) --------------------------------------- +--------------------------------------- Iteration 1641( 7) --------------------------------------- +--------------------------------------- Iteration 1641( 8) --------------------------------------- +--------------------------------------- Iteration 1641( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.80829 -4672.10844 -4718.23096 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7) --------------------------------------- +--------------------------------------- Iteration 1643( 8) --------------------------------------- +--------------------------------------- Iteration 1643( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.76796 -4689.50476 -4716.83980 339.66282 265.57820 -42.83632 + Hartree 3062.27338 3219.14903 3156.35409 184.41515 140.03226 -74.06756 + E(xc) -1795.35540 -1795.40638 -1795.46240 -0.00763 0.33301 0.38081 + Local -3905.62874 -4258.57185 -4172.40001 -517.83280 -395.91840 117.05371 + n-local -417.65344 -412.46444 -412.20859 7.62510 3.49473 1.35800 + augment 214.97375 213.95799 214.59952 -0.70704 -1.56209 -0.78110 + Kinetic 7189.45312 7168.12623 7185.52961 -7.12550 -30.27047 -15.27948 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1645( 3) --------------------------------------- +--------------------------------------- Iteration 1645( 4) --------------------------------------- +--------------------------------------- Iteration 1645( 5) --------------------------------------- +--------------------------------------- Iteration 1645( 6) --------------------------------------- +--------------------------------------- Iteration 1645( 7) --------------------------------------- +--------------------------------------- Iteration 1645( 8) --------------------------------------- +--------------------------------------- Iteration 1645( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.33735 -4693.55270 -4703.90422 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Iteration 1647( 7) --------------------------------------- +--------------------------------------- Iteration 1647( 8) --------------------------------------- +--------------------------------------- Iteration 1647( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4993.45196 -4684.77006 -4690.67476 337.51123 320.65620 20.09827 + Hartree 3027.45086 3185.82153 3152.07391 172.86377 147.32248 -70.12515 + E(xc) -1793.29399 -1793.62369 -1793.80398 -0.00394 0.17948 0.11799 + Local -3769.89204 -4225.19381 -4189.53693 -500.90663 -450.48072 57.88329 + n-local -424.96854 -410.53770 -409.04803 8.32536 7.53329 7.05514 + augment 215.06762 213.10111 213.88433 -1.03345 -1.91810 -1.16628 + Kinetic 7188.18294 7154.93805 7177.06188 -12.96257 -34.51268 -19.31345 + Fock 0.00000 0.00000 0.00000 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1650( 4) --------------------------------------- +--------------------------------------- Iteration 1650( 5) --------------------------------------- +--------------------------------------- Iteration 1650( 6) --------------------------------------- +--------------------------------------- Iteration 1650( 7) --------------------------------------- +--------------------------------------- Iteration 1650( 8) --------------------------------------- +--------------------------------------- Iteration 1650( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.44705 -4654.35594 -4693.48667 331.88633 346.44089 97.28609 + Hartree 3009.28151 3177.68875 3150.28701 169.83856 153.21946 -54.21385 + E(xc) -1792.60396 -1793.14420 -1793.21952 0.00580 0.08522 -0.14616 + Local -3696.19410 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Iteration 1651( 6) --------------------------------------- +--------------------------------------- Iteration 1651( 7) --------------------------------------- +--------------------------------------- Iteration 1651( 8) --------------------------------------- +--------------------------------------- Iteration 1651( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.02221 -4641.49106 -4701.94488 332.57302 344.53118 120.79410 + Hartree 3009.17987 3179.98474 3147.09383 173.56789 152.49331 -46.13201 + E(xc) -1792.67712 -1793.24562 -1793.27680 0.02526 0.06616 -0.22440 + Local -3690.98086 -4255.70276 -4175.01694 -496.79204 -476.91296 -59.20150 + n-local -428.75475 -406.40093 -410.19880 7.99464 9.42394 13.69102 + augment 215.35611 212.47498 213.84298 -1.19961 -1.98822 -1.43004 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.28234028 eV + + energy without entropy= -554.28234028 energy(sigma->0) = -554.28234028 +--------------------------------------- Iteration 1652( 1) --------------------------------------- +--------------------------------------- Iteration 1652( 2) --------------------------------------- +--------------------------------------- Iteration 1652( 3) --------------------------------------- +--------------------------------------- Iteration 1652( 4) --------------------------------------- +--------------------------------------- Iteration 1652( 5) --------------------------------------- +--------------------------------------- Iteration 1652( 6) --------------------------------------- +--------------------------------------- Iteration 1652( 7) --------------------------------------- +--------------------------------------- Iteration 1652( 8) --------------------------------------- +--------------------------------------- Iteration 1652( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.59487 -4628.27402 -4713.61840 336.41806 336.68382 139.97144 + Hartree 3011.98771 3184.46948 3142.13446 180.32435 150.16768 -37.14868 + E(xc) -1792.87218 -1793.44849 -1793.44690 0.05021 0.05352 -0.28405 + Local -3695.31133 -4272.36571 -4159.20928 -508.08070 -467.43621 -86.45518 + n-local -428.38473 -405.35291 -410.30321 7.64041 9.33728 14.62404 + augment 215.42790 212.40443 213.88868 -1.19927 -1.93753 -1.45392 + Kinetic 7193.51407 7144.92055 7177.07196 -16.82544 -34.19583 -21.51354 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 3.53939 -0.87385 13.29011 -1.67238 -7.32727 7.74011 + in kB 6.25919 -1.54535 23.50271 -2.95750 -12.95781 13.68789 + external pressure = 9.41 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.740534 0.527635 0.224674 + 4.84530 5.00075 3.10292 -2.143360 -0.731516 1.824273 + -4.88737 8.49786 7.01491 0.294631 -1.996254 -0.230649 + -0.33397 1.74199 2.83443 -0.192829 -2.110777 2.157209 + 2.65497 2.54628 9.53026 -2.005057 0.333335 0.916905 + -3.41890 8.09398 9.42739 -1.074863 -0.880610 2.230419 + 7.51886 0.17084 4.85380 -0.878988 0.257303 -0.918099 + 3.23282 3.87806 5.32193 -0.554047 1.129878 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5.40085 0.21132 0.993290 -0.948648 -1.312241 + 7.24048 4.13299 8.24124 1.268624 0.078908 -0.298611 + 5.71065 1.99385 3.47478 -0.443557 -0.059411 -1.652921 + 7.52276 0.11483 10.43969 0.800875 1.222992 -1.480963 + 6.02884 0.65913 5.54117 1.255199 -0.917570 -0.594624 + 1.81345 3.50642 10.62427 0.000581 -0.272900 0.186352 + 4.76289 5.12316 8.59755 -0.524929 0.983298 -1.092593 + 0.62498 8.14423 8.87872 0.076387 0.232711 -0.344610 + 1.69715 3.18267 5.41084 1.180546 1.239348 -0.240041 + 4.46095 1.42395 1.04560 -0.195029 -0.757703 -0.031206 + ----------------------------------------------------------------------------------- + total drift: -0.218486 0.003424 -0.106582 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.17966583 eV + + energy without entropy= -554.17966583 energy(sigma->0) = -554.17966583 +--------------------------------------- Iteration 1653( 1) --------------------------------------- +--------------------------------------- Iteration 1653( 2) --------------------------------------- +--------------------------------------- Iteration 1653( 3) --------------------------------------- +--------------------------------------- Iteration 1653( 4) --------------------------------------- +--------------------------------------- Iteration 1653( 5) --------------------------------------- +--------------------------------------- Iteration 1653( 6) --------------------------------------- +--------------------------------------- Iteration 1653( 7) --------------------------------------- +--------------------------------------- Iteration 1653( 8) --------------------------------------- +--------------------------------------- Iteration 1653( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.60006 -4615.39323 -4727.73744 344.44171 323.41207 153.11760 + Hartree 3016.72076 3190.67085 3135.61917 190.13745 146.61913 -27.61607 + E(xc) -1793.14661 -1793.70964 -1793.68967 0.07691 0.05221 -0.31601 + Local -3706.79577 -4290.92113 -4139.32230 -526.63346 -451.85398 -108.97142 + n-local -427.93134 -404.99888 -410.67635 7.24739 8.89016 14.94225 + augment 215.51301 212.38066 213.95378 -1.18928 -1.85927 -1.44499 + Kinetic 7195.40347 7145.05213 7178.20943 -16.82125 -32.78367 -21.09475 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.93628 -0.14643 13.12943 -2.74053 -7.52335 8.61662 + in kB 10.49793 -0.25896 23.21856 -4.84646 -13.30457 15.23794 + external pressure = 11.15 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors 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6.01836 0.63322 5.55273 1.372058 -0.531496 -0.904873 + 1.81346 3.51459 10.62342 -0.034226 -0.209694 0.270267 + 4.75049 5.11199 8.59181 -0.488146 1.053616 -1.260964 + 0.61812 8.14846 8.88744 0.153928 0.195848 -0.468706 + 1.70089 3.19137 5.42890 1.128362 1.187163 -0.509607 + 4.46311 1.42070 1.03533 -0.239458 -0.662006 -0.004203 + ----------------------------------------------------------------------------------- + total drift: -0.107037 0.128713 -0.050966 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.16232348 eV + + energy without entropy= -554.16232348 energy(sigma->0) = -554.16232348 +--------------------------------------- Iteration 1654( 1) --------------------------------------- +--------------------------------------- Iteration 1654( 2) --------------------------------------- +--------------------------------------- Iteration 1654( 3) --------------------------------------- +--------------------------------------- Iteration 1654( 4) --------------------------------------- +--------------------------------------- Iteration 1654( 5) --------------------------------------- +--------------------------------------- Iteration 1654( 6) --------------------------------------- +--------------------------------------- Iteration 1654( 7) --------------------------------------- +--------------------------------------- Iteration 1654( 8) --------------------------------------- +--------------------------------------- Iteration 1654( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.94841 -4602.99742 -4743.15977 357.28073 306.02473 159.20278 + Hartree 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+--------------------------------------- Iteration 1655( 5) --------------------------------------- +--------------------------------------- Iteration 1655( 6) --------------------------------------- +--------------------------------------- Iteration 1655( 7) --------------------------------------- +--------------------------------------- Iteration 1655( 8) --------------------------------------- +--------------------------------------- Iteration 1655( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.72852 -4590.75318 -4758.32078 375.14722 286.48086 158.04972 + Hartree 3027.02798 3207.60880 3120.96493 217.60728 138.53361 -8.16775 + E(xc) -1793.84428 -1794.32305 -1794.29430 0.11843 0.09685 -0.27843 + Local -3738.45034 -4332.95911 -4095.51886 -585.82098 -410.79100 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Iteration 1656( 7) --------------------------------------- +--------------------------------------- Iteration 1656( 8) --------------------------------------- +--------------------------------------- Iteration 1656( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.91937 -4578.11518 -4771.39191 397.72578 267.26428 150.18391 + Hartree 3030.64175 3218.37300 3115.04994 233.95489 135.35529 1.09003 + E(xc) -1794.27134 -1794.69350 -1794.65975 0.12347 0.13768 -0.21006 + Local -3752.67686 -4357.10345 -4077.30220 -624.81967 -390.75144 -139.42107 + n-local -426.10542 -404.94985 -412.12299 7.15897 5.84365 12.01412 + augment 215.82166 212.62082 214.26161 -1.16001 -1.51279 -1.15881 + Kinetic 7200.35807 7148.63945 7181.98220 -16.64603 -27.69875 -17.37839 + Fock 0.00000 0.00000 0.00000 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Iteration 1659( 4) --------------------------------------- +--------------------------------------- Iteration 1659( 5) --------------------------------------- +--------------------------------------- Iteration 1659( 6) --------------------------------------- +--------------------------------------- Iteration 1659( 7) --------------------------------------- +--------------------------------------- Iteration 1659( 8) --------------------------------------- +--------------------------------------- Iteration 1659( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.62076 -4536.72095 -4784.29025 482.84905 236.85487 100.75142 + Hartree 3032.24125 3258.15264 3111.96108 281.69496 133.24860 23.15185 + E(xc) -1795.84333 -1796.15817 -1796.08983 0.02703 0.21465 0.13812 + Local 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Iteration 1660( 6) --------------------------------------- +--------------------------------------- Iteration 1660( 7) --------------------------------------- +--------------------------------------- Iteration 1660( 8) --------------------------------------- +--------------------------------------- Iteration 1660( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.60736 -4524.33961 -4778.67048 510.53355 240.80932 82.82247 + Hartree 3030.87371 3271.92419 3115.16308 293.83393 134.73065 28.05050 + E(xc) -1796.38160 -1796.68229 -1796.63138 -0.03279 0.20080 0.26626 + Local -3769.65832 -4467.99398 -4072.01090 -793.79745 -367.80763 -113.01334 + n-local -423.15369 -404.48541 -411.81030 10.90456 3.90186 1.71527 + augment 215.92442 213.21830 214.72896 -1.28460 -1.32404 -0.36081 + 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--------------------------------------- +--------------------------------------- Iteration 1661( 8) --------------------------------------- +--------------------------------------- Iteration 1661( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.30507 -4514.50965 -4769.51898 533.86210 251.91604 68.19500 + Hartree 3029.72524 3284.38068 3119.13252 302.99522 136.94223 31.80784 + E(xc) -1796.86968 -1797.15966 -1797.15450 -0.08892 0.16828 0.37309 + Local -3767.26643 -4491.35940 -4084.70720 -825.01528 -379.95014 -105.15154 + n-local -422.71933 -404.59575 -410.77405 12.08610 4.73272 -0.51697 + augment 215.91462 213.37183 214.78801 -1.32282 -1.40768 -0.18834 + Kinetic 7207.10246 7165.12403 7191.72801 -17.31572 -26.41871 -6.87299 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1663( 2) --------------------------------------- +--------------------------------------- Iteration 1663( 3) --------------------------------------- +--------------------------------------- Iteration 1663( 4) --------------------------------------- +--------------------------------------- Iteration 1663( 5) --------------------------------------- +--------------------------------------- Iteration 1663( 6) --------------------------------------- +--------------------------------------- Iteration 1663( 7) --------------------------------------- +--------------------------------------- Iteration 1663( 8) --------------------------------------- +--------------------------------------- Iteration 1663( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.61682 -4504.25000 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--------------------------------------- +--------------------------------------- Iteration 1664( 5) --------------------------------------- +--------------------------------------- Iteration 1664( 6) --------------------------------------- +--------------------------------------- Iteration 1664( 7) --------------------------------------- +--------------------------------------- Iteration 1664( 8) --------------------------------------- +--------------------------------------- Iteration 1664( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.01514 -4503.75937 -4740.84050 563.58143 312.42718 59.63096 + Hartree 3034.29906 3305.10641 3126.42625 313.59372 146.36805 39.71948 + E(xc) -1797.75138 -1798.08311 -1798.22735 -0.16141 0.01241 0.48288 + Local -3770.46055 -4525.06039 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Iteration 1665( 6) --------------------------------------- +--------------------------------------- Iteration 1665( 7) --------------------------------------- +--------------------------------------- Iteration 1665( 8) --------------------------------------- +--------------------------------------- Iteration 1665( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.06773 -4506.05839 -4737.02373 560.50022 334.19839 69.97841 + Hartree 3039.18806 3305.83376 3125.06531 313.44773 149.81161 42.61899 + E(xc) -1797.81848 -1798.19184 -1798.33487 -0.15410 -0.04194 0.45895 + Local -3778.69228 -4523.56627 -4120.83244 -861.32811 -466.22776 -121.21435 + n-local -423.03277 -405.28051 -406.76129 12.94669 10.78005 -1.96933 + augment 215.85294 213.75217 214.76173 -1.24490 -1.99241 0.00056 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.87297079 eV + + energy without entropy= -554.87297079 energy(sigma->0) = -554.87297079 +--------------------------------------- Iteration 1666( 1) --------------------------------------- +--------------------------------------- Iteration 1666( 2) --------------------------------------- +--------------------------------------- Iteration 1666( 3) --------------------------------------- +--------------------------------------- Iteration 1666( 4) --------------------------------------- +--------------------------------------- Iteration 1666( 5) --------------------------------------- +--------------------------------------- Iteration 1666( 6) --------------------------------------- +--------------------------------------- Iteration 1666( 7) --------------------------------------- +--------------------------------------- Iteration 1666( 8) --------------------------------------- +--------------------------------------- Iteration 1666( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.35213 -4510.86480 -4737.88303 552.97087 352.67451 86.47664 + Hartree 3045.15285 3304.45728 3120.99766 312.64541 152.95568 46.01252 + E(xc) -1797.78209 -1798.19621 -1798.31210 -0.13646 -0.08599 0.41206 + Local -3790.62486 -4517.28147 -4116.00780 -853.83216 -485.97790 -140.07526 + n-local -423.10735 -405.19353 -406.44241 12.38310 12.10788 -0.78351 + augment 215.79025 213.75496 214.69220 -1.16355 -2.11421 -0.08479 + Kinetic 7207.10642 7175.66880 7195.86171 -14.51791 -35.18481 -4.64419 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.95589 19.11784 29.67904 8.34929 -5.62484 -12.68654 + in kB 44.13290 33.80868 52.48549 14.76519 -9.94717 -22.43533 + external pressure = 43.48 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.038645 1.618420 2.215964 + 4.77785 4.93147 3.21660 0.594347 -0.872281 -2.018384 + 4.96019 8.37927 7.00321 -2.037521 0.488876 -0.728204 + -0.35550 1.77620 2.85257 1.162789 -1.636031 0.366901 + 2.55201 2.65073 9.72389 -0.043129 -3.448520 -0.941465 + -3.45335 8.05364 9.51948 0.087249 -0.126843 -0.377071 + 7.49861 0.23538 4.78656 1.092894 0.261982 2.128825 + 3.25293 3.96688 5.31115 -0.587742 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+--------------------------------------- Iteration 1667( 1) --------------------------------------- +--------------------------------------- Iteration 1667( 2) --------------------------------------- +--------------------------------------- Iteration 1667( 3) --------------------------------------- +--------------------------------------- Iteration 1667( 4) --------------------------------------- +--------------------------------------- Iteration 1667( 5) --------------------------------------- +--------------------------------------- Iteration 1667( 6) --------------------------------------- +--------------------------------------- Iteration 1667( 7) --------------------------------------- +--------------------------------------- Iteration 1667( 8) --------------------------------------- +--------------------------------------- Iteration 1667( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1668( 3) --------------------------------------- +--------------------------------------- Iteration 1668( 4) --------------------------------------- +--------------------------------------- Iteration 1668( 5) --------------------------------------- +--------------------------------------- Iteration 1668( 6) --------------------------------------- +--------------------------------------- Iteration 1668( 7) --------------------------------------- +--------------------------------------- Iteration 1668( 8) --------------------------------------- +--------------------------------------- Iteration 1668( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.51524 -4527.28024 -4752.30017 530.18016 373.17792 132.96013 + Hartree 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1669( 5) --------------------------------------- +--------------------------------------- Iteration 1669( 6) --------------------------------------- +--------------------------------------- Iteration 1669( 7) --------------------------------------- +--------------------------------------- Iteration 1669( 8) --------------------------------------- +--------------------------------------- Iteration 1669( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.01210 -4538.54884 -4763.34543 517.09600 373.96746 158.35251 + Hartree 3060.85390 3294.67683 3092.73545 309.01008 157.70474 54.69148 + E(xc) -1797.23010 -1797.66817 -1797.71118 -0.03851 -0.09665 0.14235 + Local -3833.08566 -4480.37362 -4062.89332 -817.62534 -510.62781 -213.30344 + n-local -421.74914 -405.46416 -406.53166 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--------------------------------------- +--------------------------------------- Iteration 1672( 3) --------------------------------------- +--------------------------------------- Iteration 1672( 4) --------------------------------------- +--------------------------------------- Iteration 1672( 5) --------------------------------------- +--------------------------------------- Iteration 1672( 6) --------------------------------------- +--------------------------------------- Iteration 1672( 7) --------------------------------------- +--------------------------------------- Iteration 1672( 8) --------------------------------------- +--------------------------------------- Iteration 1672( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.21757 -4580.89839 -4793.54641 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7) --------------------------------------- +--------------------------------------- Iteration 1674( 8) --------------------------------------- +--------------------------------------- Iteration 1674( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.44656 -4607.82393 -4802.39625 454.97724 321.77851 194.55500 + Hartree 3046.16820 3261.97205 3034.31770 285.64192 141.09028 26.34882 + E(xc) -1795.62124 -1795.97046 -1796.19243 0.12609 0.09018 -0.20689 + Local -3816.99867 -4382.87494 -3961.83231 -734.53393 -447.25270 -208.41876 + n-local -420.58336 -408.41877 -404.35871 6.05194 9.47518 12.61984 + augment 214.73103 213.40520 213.62568 -0.65707 -1.88669 -1.24698 + Kinetic 7194.00666 7173.76928 7182.20797 -8.01650 -32.96982 -18.04250 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 1676( 3) --------------------------------------- +--------------------------------------- Iteration 1676( 4) --------------------------------------- +--------------------------------------- Iteration 1676( 5) --------------------------------------- +--------------------------------------- Iteration 1676( 6) --------------------------------------- +--------------------------------------- Iteration 1676( 7) --------------------------------------- +--------------------------------------- Iteration 1676( 8) --------------------------------------- +--------------------------------------- Iteration 1676( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.40005 -4622.74178 -4806.52245 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1678( 7) --------------------------------------- +--------------------------------------- Iteration 1678( 8) --------------------------------------- +--------------------------------------- Iteration 1678( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.32478 -4625.90951 -4815.62243 425.54465 300.08636 79.16857 + Hartree 3031.48687 3230.87985 3027.76706 251.51304 137.84192 -32.32600 + E(xc) -1795.15247 -1795.67162 -1795.72531 -0.00191 0.11143 -0.03069 + Local -3781.49114 -4330.84716 -3942.41517 -668.07749 -424.78179 -37.49566 + n-local -421.15995 -405.48506 -403.86909 8.25331 8.16864 8.42905 + augment 214.68801 213.08396 213.36647 -0.80657 -1.66047 -1.08542 + Kinetic 7193.75371 7170.67703 7179.12384 -8.48642 -28.83255 -17.88620 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1680( 3) --------------------------------------- +--------------------------------------- Iteration 1680( 4) --------------------------------------- +--------------------------------------- Iteration 1680( 5) --------------------------------------- +--------------------------------------- Iteration 1680( 6) --------------------------------------- +--------------------------------------- Iteration 1680( 7) --------------------------------------- +--------------------------------------- Iteration 1680( 8) --------------------------------------- +--------------------------------------- Iteration 1680( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.82829 -4626.86477 -4829.63110 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Iteration 1682( 7) --------------------------------------- +--------------------------------------- Iteration 1682( 8) --------------------------------------- +--------------------------------------- Iteration 1682( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.80980 -4633.53086 -4837.68010 400.34949 313.42247 -25.72830 + Hartree 3035.34778 3212.32719 3048.50056 228.44048 159.21000 -66.03108 + E(xc) -1795.34667 -1795.64558 -1795.51538 -0.21105 0.13081 0.26962 + Local -3812.40334 -4302.04594 -3944.48849 -619.81709 -461.21729 92.63360 + n-local -419.21743 -406.44787 -409.03898 10.55839 7.55563 2.28468 + augment 214.98305 213.36932 213.63431 -0.79940 -1.53685 -0.75749 + Kinetic 7195.23237 7170.07955 7177.79921 -6.43654 -27.35268 -14.66898 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1684( 3) --------------------------------------- +--------------------------------------- Iteration 1684( 4) --------------------------------------- +--------------------------------------- Iteration 1684( 5) --------------------------------------- +--------------------------------------- Iteration 1684( 6) --------------------------------------- +--------------------------------------- Iteration 1684( 7) --------------------------------------- +--------------------------------------- Iteration 1684( 8) --------------------------------------- +--------------------------------------- Iteration 1684( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.59369 -4646.44999 -4832.55020 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Iteration 1686( 7) --------------------------------------- +--------------------------------------- Iteration 1686( 8) --------------------------------------- +--------------------------------------- Iteration 1686( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.94516 -4659.74417 -4813.51834 329.62229 304.79596 -15.08042 + Hartree 3029.15979 3220.97133 3076.46334 212.93915 150.52400 -56.23290 + E(xc) -1796.19305 -1795.95408 -1795.93609 -0.16158 0.16492 0.41091 + Local -3833.24751 -4288.91051 -3994.40271 -540.41328 -443.20105 71.71173 + n-local -415.34509 -412.14096 -412.00584 7.04432 7.12208 1.21935 + augment 215.34277 214.17432 213.99762 -0.40991 -1.63764 -0.86062 + Kinetic 7198.49628 7176.54109 7175.59273 -0.71253 -29.81584 -18.14716 + Fock 0.00000 0.00000 0.00000 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1688( 2) --------------------------------------- +--------------------------------------- Iteration 1688( 3) --------------------------------------- +--------------------------------------- Iteration 1688( 4) --------------------------------------- +--------------------------------------- Iteration 1688( 5) --------------------------------------- +--------------------------------------- Iteration 1688( 6) --------------------------------------- +--------------------------------------- Iteration 1688( 7) --------------------------------------- +--------------------------------------- Iteration 1688( 8) --------------------------------------- +--------------------------------------- Iteration 1688( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.69834 -4664.68927 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Iteration 1690( 7) --------------------------------------- +--------------------------------------- Iteration 1690( 8) --------------------------------------- +--------------------------------------- Iteration 1690( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.62292 -4653.67663 -4733.75042 235.81790 294.53978 64.44881 + Hartree 2991.60981 3234.84160 3115.70631 185.81272 112.59602 -37.80690 + E(xc) -1796.56193 -1796.31974 -1796.39398 0.01311 -0.00442 0.37279 + Local -3729.73127 -4311.43554 -4108.53734 -425.96017 -389.11933 -19.03064 + n-local -418.15915 -414.21048 -411.66917 1.67115 10.52956 4.87915 + augment 215.84253 214.64183 214.39937 0.00651 -2.03354 -1.37491 + Kinetic 7200.86580 7178.39883 7176.38719 3.92061 -35.17466 -26.52178 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1695( 8) --------------------------------------- +--------------------------------------- Iteration 1695( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.81791 -4579.69584 -4664.49766 231.86255 297.46906 155.89403 + Hartree 2951.19908 3230.24631 3159.03551 175.74403 91.79188 -6.78973 + E(xc) -1795.99489 -1796.70054 -1796.59647 -0.10509 -0.20863 0.33180 + Local -3556.62511 -4369.99272 -4221.11529 -410.09692 -367.16985 -135.63621 + n-local -429.52099 -405.52737 -408.28289 3.18331 14.58391 8.25925 + augment 216.28019 213.93055 214.68697 -0.03147 -2.40924 -1.73258 + Kinetic 7201.32009 7169.58686 7184.92710 3.48617 -40.20551 -32.07885 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1697( 3) --------------------------------------- +--------------------------------------- Iteration 1697( 4) --------------------------------------- +--------------------------------------- Iteration 1697( 5) --------------------------------------- +--------------------------------------- Iteration 1697( 6) --------------------------------------- +--------------------------------------- Iteration 1697( 7) --------------------------------------- +--------------------------------------- Iteration 1697( 8) --------------------------------------- +--------------------------------------- Iteration 1697( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.82983 -4567.81671 -4696.23017 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= -554.92220512 eV + + energy without entropy= -554.92220512 energy(sigma->0) = -554.92220512 +--------------------------------------- Iteration 1700( 1) --------------------------------------- +--------------------------------------- Iteration 1700( 2) --------------------------------------- +--------------------------------------- Iteration 1700( 3) --------------------------------------- +--------------------------------------- Iteration 1700( 4) --------------------------------------- +--------------------------------------- Iteration 1700( 5) --------------------------------------- +--------------------------------------- Iteration 1700( 6) --------------------------------------- +--------------------------------------- Iteration 1700( 7) --------------------------------------- +--------------------------------------- Iteration 1700( 8) --------------------------------------- +--------------------------------------- Iteration 1700( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.99986 -4589.32523 -4779.60259 325.10896 244.17270 239.16316 + Hartree 2952.71651 3207.65701 3118.12375 191.63847 86.83166 61.22083 + E(xc) -1794.49552 -1794.88835 -1794.73291 -0.47134 -0.00944 0.40711 + Local -3607.04649 -4333.66043 -4076.28706 -511.31402 -315.25984 -287.64614 + n-local -424.93224 -406.24255 -414.09513 11.14444 11.07531 8.10393 + augment 215.37184 213.13975 215.05073 -0.51975 -2.32867 -1.74451 + Kinetic 7188.38808 7155.02055 7189.42144 -1.08958 -39.84008 -32.28164 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 6.77514 8.47357 14.65104 14.49718 -15.35835 -12.77725 + in kB 11.98141 14.98497 25.90943 25.63733 -27.16027 -22.59576 + external pressure = 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1701( 2) --------------------------------------- +--------------------------------------- Iteration 1701( 3) --------------------------------------- +--------------------------------------- Iteration 1701( 4) --------------------------------------- +--------------------------------------- Iteration 1701( 5) --------------------------------------- +--------------------------------------- Iteration 1701( 6) --------------------------------------- +--------------------------------------- Iteration 1701( 7) --------------------------------------- +--------------------------------------- Iteration 1701( 8) --------------------------------------- +--------------------------------------- Iteration 1701( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.11659 -4606.33942 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--------------------------------------- +--------------------------------------- Iteration 1702( 5) --------------------------------------- +--------------------------------------- Iteration 1702( 6) --------------------------------------- +--------------------------------------- Iteration 1702( 7) --------------------------------------- +--------------------------------------- Iteration 1702( 8) --------------------------------------- +--------------------------------------- Iteration 1702( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.08010 -4627.78285 -4829.14152 349.65866 229.47949 248.46846 + Hartree 2959.98060 3189.44046 3095.65317 195.94468 87.23306 76.10249 + E(xc) -1793.98719 -1794.12834 -1793.96908 -0.56209 0.14649 0.46386 + Local -3661.62246 -4278.23867 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Iteration 1703( 6) --------------------------------------- +--------------------------------------- Iteration 1703( 7) --------------------------------------- +--------------------------------------- Iteration 1703( 8) --------------------------------------- +--------------------------------------- Iteration 1703( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.86769 -4652.68596 -4846.57874 351.76352 233.40471 243.78356 + Hartree 2964.50639 3177.39027 3086.41434 196.37579 91.02226 77.14324 + E(xc) -1793.73142 -1793.76828 -1793.61074 -0.57003 0.21050 0.49322 + Local -3688.34984 -4242.42985 -3982.05765 -540.03258 -310.86786 -310.41790 + n-local -418.32158 -408.17453 -416.69084 13.17979 7.90085 6.28668 + augment 214.54513 212.74095 214.92916 -0.61758 -2.26676 -1.54292 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.50895412 eV + + energy without entropy= -554.50895412 energy(sigma->0) = -554.50895412 +--------------------------------------- Iteration 1704( 1) --------------------------------------- +--------------------------------------- Iteration 1704( 2) --------------------------------------- +--------------------------------------- Iteration 1704( 3) --------------------------------------- +--------------------------------------- Iteration 1704( 4) --------------------------------------- +--------------------------------------- Iteration 1704( 5) --------------------------------------- +--------------------------------------- Iteration 1704( 6) --------------------------------------- +--------------------------------------- Iteration 1704( 7) --------------------------------------- +--------------------------------------- Iteration 1704( 8) --------------------------------------- +--------------------------------------- Iteration 1704( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.21031 -4679.53474 -4857.68855 345.81331 247.26061 232.94140 + Hartree 2969.83596 3163.66286 3078.89993 195.08977 98.20588 73.67760 + E(xc) -1793.46431 -1793.43817 -1793.28105 -0.55113 0.25197 0.51802 + Local -3712.87396 -4203.12492 -3963.74745 -533.14291 -331.25795 -297.01822 + n-local -417.20252 -409.13997 -417.36167 12.73820 7.59144 5.49825 + augment 214.35597 212.69440 214.87427 -0.57860 -2.28678 -1.44978 + Kinetic 7177.79417 7149.65467 7188.55571 -1.04165 -40.65823 -28.42154 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1705( 1) --------------------------------------- +--------------------------------------- Iteration 1705( 2) --------------------------------------- +--------------------------------------- Iteration 1705( 3) --------------------------------------- +--------------------------------------- Iteration 1705( 4) --------------------------------------- +--------------------------------------- Iteration 1705( 5) --------------------------------------- +--------------------------------------- Iteration 1705( 6) --------------------------------------- +--------------------------------------- Iteration 1705( 7) --------------------------------------- +--------------------------------------- Iteration 1705( 8) --------------------------------------- +--------------------------------------- Iteration 1705( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1706( 3) --------------------------------------- +--------------------------------------- Iteration 1706( 4) --------------------------------------- +--------------------------------------- Iteration 1706( 5) --------------------------------------- +--------------------------------------- Iteration 1706( 6) --------------------------------------- +--------------------------------------- Iteration 1706( 7) --------------------------------------- +--------------------------------------- Iteration 1706( 8) --------------------------------------- +--------------------------------------- Iteration 1706( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.87418 -4731.67258 -4858.75009 312.44832 303.81268 195.67016 + Hartree 2984.90360 3134.05221 3069.72075 186.95566 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--------------------------------------- +--------------------------------------- Iteration 1707( 6) --------------------------------------- +--------------------------------------- Iteration 1707( 7) --------------------------------------- +--------------------------------------- Iteration 1707( 8) --------------------------------------- +--------------------------------------- Iteration 1707( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.48009 -4753.64774 -4848.79824 288.94480 342.34138 171.56901 + Hartree 2995.48307 3120.52367 3068.34540 180.74217 139.74641 42.03872 + E(xc) -1792.90030 -1793.07322 -1792.86451 -0.39796 0.21977 0.54314 + Local -3773.89163 -4088.41676 -3959.05241 -465.63230 -462.45498 -206.64770 + n-local -418.32616 -410.11201 -416.50412 8.90730 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--------------------------------------- +--------------------------------------- Iteration 1708( 8) --------------------------------------- +--------------------------------------- Iteration 1708( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.35370 -4772.06426 -4833.02481 264.16580 383.01038 145.69555 + Hartree 3008.12616 3109.47404 3068.93899 173.91997 157.66384 27.61967 + E(xc) -1792.93028 -1793.26202 -1793.02683 -0.34521 0.17135 0.53553 + Local -3793.14472 -4059.38472 -3973.38931 -435.49903 -518.89755 -167.17700 + n-local -419.48814 -409.54789 -415.34457 7.38101 11.91727 2.95942 + augment 214.33420 212.87922 214.52876 -0.23979 -2.56388 -1.08866 + Kinetic 7175.86591 7153.29894 7182.73929 2.15121 -43.63229 -22.50194 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1710( 3) --------------------------------------- +--------------------------------------- Iteration 1710( 4) --------------------------------------- +--------------------------------------- Iteration 1710( 5) --------------------------------------- +--------------------------------------- Iteration 1710( 6) --------------------------------------- +--------------------------------------- Iteration 1710( 7) --------------------------------------- +--------------------------------------- Iteration 1710( 8) --------------------------------------- +--------------------------------------- Iteration 1710( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.50836 -4798.88557 -4790.83640 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Iteration 1712( 7) --------------------------------------- +--------------------------------------- Iteration 1712( 8) --------------------------------------- +--------------------------------------- Iteration 1712( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4915.58910 -4816.20866 -4745.64817 194.01478 498.47760 50.73209 + Hartree 3066.74992 3105.99815 3080.57248 155.88321 220.72050 -28.42764 + E(xc) -1794.07158 -1794.83274 -1794.67780 -0.21874 0.04302 0.41854 + Local -3884.42769 -4016.22472 -4062.53469 -352.19593 -695.01711 -18.50522 + n-local -423.78814 -410.32428 -408.78563 3.25535 15.07595 2.45098 + augment 214.99751 213.74450 214.02232 0.04282 -2.56923 -0.86451 + Kinetic 7185.82196 7169.25814 7176.38587 5.20533 -42.80137 -17.05183 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.34833329 eV + + energy without entropy= -554.34833329 energy(sigma->0) = -554.34833329 +--------------------------------------- Iteration 1713( 1) --------------------------------------- +--------------------------------------- Iteration 1713( 2) --------------------------------------- +--------------------------------------- Iteration 1713( 3) --------------------------------------- +--------------------------------------- Iteration 1713( 4) --------------------------------------- +--------------------------------------- Iteration 1713( 5) --------------------------------------- +--------------------------------------- Iteration 1713( 6) --------------------------------------- +--------------------------------------- Iteration 1713( 7) --------------------------------------- +--------------------------------------- Iteration 1713( 8) --------------------------------------- +--------------------------------------- Iteration 1713( 9) 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Iteration 1715( 4) --------------------------------------- +--------------------------------------- Iteration 1715( 5) --------------------------------------- +--------------------------------------- Iteration 1715( 6) --------------------------------------- +--------------------------------------- Iteration 1715( 7) --------------------------------------- +--------------------------------------- Iteration 1715( 8) --------------------------------------- +--------------------------------------- Iteration 1715( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4863.54733 -4830.95393 -4692.46493 200.15806 503.01389 7.80224 + Hartree 3103.79593 3137.80302 3096.24508 162.95800 241.88467 -63.54867 + E(xc) -1795.66638 -1796.31531 -1796.38861 -0.20169 0.08980 0.22561 + Local 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Iteration 1716( 6) --------------------------------------- +--------------------------------------- Iteration 1716( 7) --------------------------------------- +--------------------------------------- Iteration 1716( 8) --------------------------------------- +--------------------------------------- Iteration 1716( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4841.03461 -4833.19084 -4682.04903 213.81130 493.10015 -2.91330 + Hartree 3114.47809 3147.69701 3103.69166 168.28797 243.00691 -74.81407 + E(xc) -1796.24455 -1796.82052 -1796.92211 -0.22198 0.11389 0.16000 + Local -4004.63535 -4048.15507 -4143.69627 -386.08581 -718.88740 82.61023 + n-local -421.87846 -415.80953 -404.66777 3.58851 12.53649 5.00236 + augment 215.63700 215.07132 213.98389 0.07242 -2.12877 -0.78528 + 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1) --------------------------------------- +--------------------------------------- Iteration 1718( 2) --------------------------------------- +--------------------------------------- Iteration 1718( 3) --------------------------------------- +--------------------------------------- Iteration 1718( 4) --------------------------------------- +--------------------------------------- Iteration 1718( 5) --------------------------------------- +--------------------------------------- Iteration 1718( 6) --------------------------------------- +--------------------------------------- Iteration 1718( 7) --------------------------------------- +--------------------------------------- Iteration 1718( 8) --------------------------------------- +--------------------------------------- Iteration 1718( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1719( 3) --------------------------------------- +--------------------------------------- Iteration 1719( 4) --------------------------------------- +--------------------------------------- Iteration 1719( 5) --------------------------------------- +--------------------------------------- Iteration 1719( 6) --------------------------------------- +--------------------------------------- Iteration 1719( 7) --------------------------------------- +--------------------------------------- Iteration 1719( 8) --------------------------------------- +--------------------------------------- Iteration 1719( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4775.73608 -4835.63984 -4674.31697 272.21325 442.46141 -37.41138 + Hartree 3146.43481 3155.79019 3125.84468 184.32573 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--------------------------------------- +--------------------------------------- Iteration 1720( 6) --------------------------------------- +--------------------------------------- Iteration 1720( 7) --------------------------------------- +--------------------------------------- Iteration 1720( 8) --------------------------------------- +--------------------------------------- Iteration 1720( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4758.81449 -4835.74014 -4677.08625 289.79287 420.88595 -51.39660 + Hartree 3158.38742 3150.57774 3130.61330 187.50865 220.37028 -117.63884 + E(xc) -1797.79505 -1798.23953 -1798.15975 -0.39325 0.23657 0.02105 + Local -4128.07181 -4047.73852 -4178.87384 -476.15170 -629.36191 173.93224 + n-local -419.27848 -416.34339 -407.59196 8.73096 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.73239098 eV + + energy without entropy= -554.73239098 energy(sigma->0) = -554.73239098 +--------------------------------------- Iteration 1721( 1) --------------------------------------- +--------------------------------------- Iteration 1721( 2) --------------------------------------- +--------------------------------------- Iteration 1721( 3) --------------------------------------- +--------------------------------------- Iteration 1721( 4) --------------------------------------- +--------------------------------------- Iteration 1721( 5) --------------------------------------- +--------------------------------------- Iteration 1721( 6) --------------------------------------- +--------------------------------------- Iteration 1721( 7) --------------------------------------- +--------------------------------------- Iteration 1721( 8) --------------------------------------- +--------------------------------------- Iteration 1721( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4745.46643 -4835.24647 -4681.43410 302.36997 398.64456 -66.34527 + Hartree 3171.06319 3142.64906 3133.15216 188.63595 209.90609 -126.82006 + E(xc) -1797.94327 -1798.43619 -1798.29631 -0.41611 0.27206 0.00820 + Local -4154.71077 -4039.04987 -4177.69606 -488.53531 -597.53947 197.51052 + n-local -419.32412 -415.43007 -408.01761 9.53361 7.60856 5.87990 + augment 216.26165 215.47929 214.55466 -0.38090 -1.57364 -0.58896 + Kinetic 7206.10185 7192.44329 7181.30888 0.77581 -29.42520 -9.04040 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4736.11495 -4833.40485 -4687.61635 308.45738 377.07233 -81.62584 + Hartree 3183.76146 3133.51741 3132.98614 187.32426 198.82283 -134.71934 + E(xc) -1797.99148 -1798.57287 -1798.37380 -0.41915 0.30165 -0.00427 + Local -4177.84509 -4030.24894 -4171.72266 -492.36567 -565.58623 220.02931 + n-local -419.63517 -413.84648 -407.85130 9.84817 6.74347 5.83526 + augment 216.30662 215.31350 214.56550 -0.43249 -1.49806 -0.53662 + Kinetic 7207.68548 7191.14856 7182.30078 -0.19007 -28.68252 -7.89663 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 32.93967 20.67914 21.06112 12.22242 -12.82655 1.08187 + in kB 58.25172 36.56975 37.24526 21.61458 -22.68294 1.91322 + external pressure = 44.02 kB 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--------------------------------------- +--------------------------------------- Iteration 1723( 3) --------------------------------------- +--------------------------------------- Iteration 1723( 4) --------------------------------------- +--------------------------------------- Iteration 1723( 5) --------------------------------------- +--------------------------------------- Iteration 1723( 6) --------------------------------------- +--------------------------------------- Iteration 1723( 7) --------------------------------------- +--------------------------------------- Iteration 1723( 8) --------------------------------------- +--------------------------------------- Iteration 1723( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4730.84966 -4829.74094 -4696.58760 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Iteration 1725( 7) --------------------------------------- +--------------------------------------- Iteration 1725( 8) --------------------------------------- +--------------------------------------- Iteration 1725( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4730.65390 -4816.26340 -4727.97329 287.76708 329.18743 -122.15281 + Hartree 3210.80805 3113.23959 3111.08280 167.64646 169.25706 -145.21795 + E(xc) -1797.16253 -1798.15929 -1797.75192 -0.36676 0.31387 0.01244 + Local -4214.16101 -4022.34354 -4110.36728 -450.91803 -488.93880 267.77708 + n-local -422.69341 -408.86154 -408.51324 9.01727 5.64810 4.15359 + augment 216.33873 214.67864 214.47648 -0.44289 -1.41942 -0.34005 + Kinetic 7208.38166 7183.72878 7180.95580 -1.42756 -27.84912 -4.44694 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1732( 3) --------------------------------------- +--------------------------------------- Iteration 1732( 4) --------------------------------------- +--------------------------------------- Iteration 1732( 5) --------------------------------------- +--------------------------------------- Iteration 1732( 6) --------------------------------------- +--------------------------------------- Iteration 1732( 7) --------------------------------------- +--------------------------------------- Iteration 1732( 8) --------------------------------------- +--------------------------------------- Iteration 1732( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4732.17945 -4800.95945 -4851.46550 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--------------------------------------- +--------------------------------------- Iteration 1734( 8) --------------------------------------- +--------------------------------------- Iteration 1734( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4750.90164 -4810.58857 -4840.99818 88.03510 358.05165 -53.27378 + Hartree 3164.92352 3130.94285 3037.83570 69.10879 150.67610 -82.41856 + E(xc) -1792.81899 -1793.42789 -1793.42620 -0.16003 -0.17845 -0.09953 + Local -4147.42034 -4047.59787 -3923.57517 -158.93074 -490.09091 136.97016 + n-local -422.22718 -412.49476 -409.59669 2.24819 13.55993 4.77617 + augment 215.29531 213.07048 213.30970 0.00650 -2.08956 -0.47705 + Kinetic 7193.82449 7156.68360 7165.13880 3.26394 -33.93190 -6.50132 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1736( 3) --------------------------------------- +--------------------------------------- Iteration 1736( 4) --------------------------------------- +--------------------------------------- Iteration 1736( 5) --------------------------------------- +--------------------------------------- Iteration 1736( 6) --------------------------------------- +--------------------------------------- Iteration 1736( 7) --------------------------------------- +--------------------------------------- Iteration 1736( 8) --------------------------------------- +--------------------------------------- Iteration 1736( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4789.40153 -4792.87961 -4827.54577 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7) --------------------------------------- +--------------------------------------- Iteration 1738( 8) --------------------------------------- +--------------------------------------- Iteration 1738( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4834.42356 -4732.66356 -4827.69402 34.22057 316.04605 -74.44134 + Hartree 3135.23726 3161.45373 3040.95892 33.51122 141.25638 -90.82678 + E(xc) -1792.77943 -1793.35559 -1793.53138 -0.19419 -0.12008 -0.03862 + Local -4042.19400 -4150.42188 -3938.39549 -71.10931 -440.38300 164.68916 + n-local -425.40383 -410.54440 -408.28019 1.98513 11.02552 3.86544 + augment 215.59084 212.49861 213.36122 0.11854 -1.90579 -0.50596 + Kinetic 7198.78838 7147.49672 7168.98754 5.23430 -33.14993 -7.15028 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.17368 -4687.63083 -4835.63314 33.58310 300.35093 -88.68233 + Hartree 3131.70098 3183.00431 3037.70947 28.51317 138.99522 -96.28641 + E(xc) -1793.09976 -1793.72890 -1793.88571 -0.21640 -0.09456 -0.00169 + Local -4020.73698 -4214.76071 -3927.76230 -65.01031 -423.73966 183.47207 + n-local -426.00066 -408.55857 -408.03640 2.49772 10.01421 3.11397 + augment 215.68495 212.37606 213.45698 0.10695 -1.81446 -0.45605 + Kinetic 7201.19594 7146.65997 7171.96230 5.04541 -32.11598 -6.78809 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.34359 -5.86587 14.58399 4.51961 -8.40429 -5.62853 + in kB 20.06042 -10.37342 25.79087 7.99265 -14.86246 -9.95370 + external pressure = 11.83 kB 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--------------------------------------- +--------------------------------------- Iteration 1740( 3) --------------------------------------- +--------------------------------------- Iteration 1740( 4) --------------------------------------- +--------------------------------------- Iteration 1740( 5) --------------------------------------- +--------------------------------------- Iteration 1740( 6) --------------------------------------- +--------------------------------------- Iteration 1740( 7) --------------------------------------- +--------------------------------------- Iteration 1740( 8) --------------------------------------- +--------------------------------------- Iteration 1740( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.10215 -4635.66214 -4848.60648 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+--------------------------------------- Iteration 1741( 5) --------------------------------------- +--------------------------------------- Iteration 1741( 6) --------------------------------------- +--------------------------------------- Iteration 1741( 7) --------------------------------------- +--------------------------------------- Iteration 1741( 8) --------------------------------------- +--------------------------------------- Iteration 1741( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4881.45851 -4579.71306 -4865.25869 53.00955 270.31289 -117.96835 + Hartree 3127.56424 3240.11941 3030.03396 27.14277 136.46230 -108.07224 + E(xc) -1794.00064 -1794.71569 -1794.77062 -0.28129 -0.05568 0.07140 + Local -3991.03798 -4375.45910 -3893.46545 -80.75987 -394.34524 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Iteration 1742( 7) --------------------------------------- +--------------------------------------- Iteration 1742( 8) --------------------------------------- +--------------------------------------- Iteration 1742( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4888.04114 -4522.87502 -4883.40042 73.02784 258.70048 -130.36103 + Hartree 3125.79377 3273.35409 3027.91937 31.37440 136.93568 -113.75731 + E(xc) -1794.53841 -1795.26513 -1795.25226 -0.32180 -0.04242 0.09978 + Local -3982.30266 -4463.82812 -3875.57238 -103.26131 -384.85760 240.61789 + n-local -425.84922 -403.23015 -410.24731 5.54276 7.45479 0.59729 + augment 215.91950 212.25637 214.06912 -0.10502 -1.53716 -0.29376 + Kinetic 7207.44405 7147.55993 7183.28787 2.25292 -27.99488 -5.70776 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.77935905 eV + + energy without entropy= -554.77935905 energy(sigma->0) = -554.77935905 +--------------------------------------- Iteration 1743( 1) --------------------------------------- +--------------------------------------- Iteration 1743( 2) --------------------------------------- +--------------------------------------- Iteration 1743( 3) --------------------------------------- +--------------------------------------- Iteration 1743( 4) --------------------------------------- +--------------------------------------- Iteration 1743( 5) --------------------------------------- +--------------------------------------- Iteration 1743( 6) --------------------------------------- +--------------------------------------- Iteration 1743( 7) --------------------------------------- +--------------------------------------- Iteration 1743( 8) --------------------------------------- +--------------------------------------- Iteration 1743( 9) --------------------------------------- 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1744( 2) --------------------------------------- +--------------------------------------- Iteration 1744( 3) --------------------------------------- +--------------------------------------- Iteration 1744( 4) --------------------------------------- +--------------------------------------- Iteration 1744( 5) --------------------------------------- +--------------------------------------- Iteration 1744( 6) --------------------------------------- +--------------------------------------- Iteration 1744( 7) --------------------------------------- +--------------------------------------- Iteration 1744( 8) --------------------------------------- +--------------------------------------- Iteration 1744( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4889.57637 -4418.24520 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Iteration 1746( 7) --------------------------------------- +--------------------------------------- Iteration 1746( 8) --------------------------------------- +--------------------------------------- Iteration 1746( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.89889 -4339.39743 -4917.13152 187.50163 265.48455 -143.41355 + Hartree 3108.70377 3409.12047 3051.09626 74.62922 153.81162 -128.89674 + E(xc) -1797.18819 -1797.59982 -1797.53799 -0.42667 -0.04016 0.10299 + Local -3959.81810 -4783.10931 -3874.59645 -254.17944 -411.74813 270.20067 + n-local -420.67682 -400.91028 -414.22072 9.80895 6.87167 0.45129 + augment 215.88801 212.73309 215.14205 -0.52931 -1.42113 -0.27186 + Kinetic 7210.87996 7157.46596 7200.90323 -3.96311 -25.61394 -5.79319 + Fock 0.00000 0.00000 0.00000 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Iteration 1749( 4) --------------------------------------- +--------------------------------------- Iteration 1749( 5) --------------------------------------- +--------------------------------------- Iteration 1749( 6) --------------------------------------- +--------------------------------------- Iteration 1749( 7) --------------------------------------- +--------------------------------------- Iteration 1749( 8) --------------------------------------- +--------------------------------------- Iteration 1749( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.80587 -4276.79740 -4871.62666 251.60686 326.45443 -116.56135 + Hartree 3088.01551 3482.65622 3090.48985 110.94817 172.31594 -129.13169 + E(xc) -1799.02056 -1799.03439 -1799.25290 -0.37019 -0.15632 0.04468 + Local 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----------------------------------------------------------------------------------- + total drift: 0.032809 -0.144718 0.066979 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.32009350 eV + + energy without entropy= -555.32009350 energy(sigma->0) = -555.32009350 +--------------------------------------- Iteration 1750( 1) --------------------------------------- +--------------------------------------- Iteration 1750( 2) --------------------------------------- +--------------------------------------- Iteration 1750( 3) --------------------------------------- +--------------------------------------- Iteration 1750( 4) --------------------------------------- +--------------------------------------- Iteration 1750( 5) --------------------------------------- +--------------------------------------- Iteration 1750( 6) --------------------------------------- +--------------------------------------- Iteration 1750( 7) --------------------------------------- +--------------------------------------- Iteration 1750( 8) --------------------------------------- +--------------------------------------- Iteration 1750( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.84910 -4267.05486 -4850.08795 261.73816 349.86814 -105.27907 + Hartree 3083.52958 3498.01939 3100.64273 119.40212 177.48252 -127.91010 + E(xc) -1799.45790 -1799.37907 -1799.70465 -0.33276 -0.20546 0.03028 + Local -3913.29001 -4949.84821 -3991.74320 -372.26807 -512.67442 233.89714 + n-local -416.29646 -404.65672 -411.59595 9.70705 11.61795 2.95936 + augment 215.86221 213.47282 215.73874 -0.69479 -1.88526 -0.45820 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.41806810 eV + + energy without entropy= -555.41806810 energy(sigma->0) = -555.41806810 +--------------------------------------- Iteration 1751( 1) --------------------------------------- +--------------------------------------- Iteration 1751( 2) --------------------------------------- +--------------------------------------- Iteration 1751( 3) --------------------------------------- +--------------------------------------- Iteration 1751( 4) --------------------------------------- +--------------------------------------- Iteration 1751( 5) --------------------------------------- +--------------------------------------- Iteration 1751( 6) --------------------------------------- +--------------------------------------- Iteration 1751( 7) --------------------------------------- +--------------------------------------- Iteration 1751( 8) --------------------------------------- +--------------------------------------- Iteration 1751( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.27603 -4260.09489 -4830.41871 266.12832 371.73771 -94.76319 + Hartree 3081.50193 3509.15928 3106.84292 125.35972 181.87289 -126.74323 + E(xc) -1799.80030 -1799.65762 -1800.07984 -0.29310 -0.24931 0.02140 + Local -3902.58050 -4968.52860 -4016.33203 -383.21467 -536.41895 222.66152 + n-local -416.37481 -405.50010 -410.61960 9.15570 13.08228 3.60928 + augment 215.92500 213.59686 215.80042 -0.69854 -2.02971 -0.50820 + Kinetic 7214.79402 7170.60383 7215.52592 -7.38844 -33.07193 -8.78952 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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Iteration 1754( 5) --------------------------------------- +--------------------------------------- Iteration 1754( 6) --------------------------------------- +--------------------------------------- Iteration 1754( 7) --------------------------------------- +--------------------------------------- Iteration 1754( 8) --------------------------------------- +--------------------------------------- Iteration 1754( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4937.47250 -4240.00270 -4808.30725 250.27474 411.16638 -70.29560 + Hartree 3088.23804 3526.39938 3095.55311 129.25263 187.20687 -123.62576 + E(xc) -1800.18620 -1800.01679 -1800.60682 -0.17110 -0.31791 0.03959 + Local -3887.14016 -5005.43801 -4022.32421 -374.12215 -575.56974 196.16560 + n-local -417.85722 -405.91685 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--------------------------------------- +--------------------------------------- Iteration 1755( 8) --------------------------------------- +--------------------------------------- Iteration 1755( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.49886 -4231.10498 -4817.06026 238.37479 411.30716 -63.06699 + Hartree 3092.19051 3529.38469 3083.62019 127.28560 185.34692 -121.67564 + E(xc) -1800.08294 -1799.95003 -1800.53998 -0.12544 -0.31310 0.05491 + Local -3886.70980 -5016.79443 -4000.38704 -361.52495 -573.21828 187.37082 + n-local -418.52730 -405.43169 -407.53619 6.45602 15.50113 4.75230 + augment 216.12106 213.61626 215.68497 -0.56445 -2.32284 -0.65403 + Kinetic 7218.29854 7170.96171 7216.49068 -6.15860 -37.45788 -11.87207 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1757( 3) --------------------------------------- +--------------------------------------- Iteration 1757( 4) --------------------------------------- +--------------------------------------- Iteration 1757( 5) --------------------------------------- +--------------------------------------- Iteration 1757( 6) --------------------------------------- +--------------------------------------- Iteration 1757( 7) --------------------------------------- +--------------------------------------- Iteration 1757( 8) --------------------------------------- +--------------------------------------- Iteration 1757( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.45216 -4214.22999 -4854.65439 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7) --------------------------------------- +--------------------------------------- Iteration 1759( 8) --------------------------------------- +--------------------------------------- Iteration 1759( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.17237 -4212.49871 -4903.69133 195.92834 350.41749 -27.74939 + Hartree 3098.01300 3522.27362 3037.69638 117.78537 164.74927 -100.78734 + E(xc) -1798.62783 -1798.72285 -1798.98190 0.00936 -0.14569 0.06582 + Local -3900.89989 -5026.01287 -3869.70293 -313.60257 -496.90846 132.74009 + n-local -419.43181 -402.18580 -410.97836 3.39646 11.45319 5.45601 + augment 215.75954 213.19668 215.41277 -0.31488 -2.04258 -0.80532 + Kinetic 7210.39826 7166.07215 7210.91878 -2.90283 -34.47550 -14.59914 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1761( 3) --------------------------------------- +--------------------------------------- Iteration 1761( 4) --------------------------------------- +--------------------------------------- Iteration 1761( 5) --------------------------------------- +--------------------------------------- Iteration 1761( 6) --------------------------------------- +--------------------------------------- Iteration 1761( 7) --------------------------------------- +--------------------------------------- Iteration 1761( 8) --------------------------------------- +--------------------------------------- Iteration 1761( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.97902 -4242.41046 -4942.01111 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7) --------------------------------------- +--------------------------------------- Iteration 1763( 8) --------------------------------------- +--------------------------------------- Iteration 1763( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.51261 -4304.38188 -4955.67055 188.17843 273.10690 -17.96128 + Hartree 3083.87895 3449.70622 3030.78783 112.85142 145.27197 -79.38778 + E(xc) -1796.03890 -1796.26410 -1796.35328 -0.07830 -0.01183 0.03977 + Local -3916.94828 -4863.60850 -3815.56529 -300.51534 -408.40760 100.54218 + n-local -418.48926 -403.34713 -414.34514 4.25662 7.12649 5.19061 + augment 214.70323 212.83550 214.95018 -0.21907 -1.62403 -0.76884 + Kinetic 7191.95383 7160.51641 7201.72017 0.11961 -28.78470 -13.90360 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1765( 3) --------------------------------------- +--------------------------------------- Iteration 1765( 4) --------------------------------------- +--------------------------------------- Iteration 1765( 5) --------------------------------------- +--------------------------------------- Iteration 1765( 6) --------------------------------------- +--------------------------------------- Iteration 1765( 7) --------------------------------------- +--------------------------------------- Iteration 1765( 8) --------------------------------------- +--------------------------------------- Iteration 1765( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.00852 -4377.05536 -4946.08522 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Iteration 1767( 7) --------------------------------------- +--------------------------------------- Iteration 1767( 8) --------------------------------------- +--------------------------------------- Iteration 1767( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.53586 -4432.86392 -4929.49926 194.99609 259.07801 -50.69048 + Hartree 3065.97172 3368.11513 3033.35478 117.62105 141.62224 -84.69601 + E(xc) -1793.93693 -1794.40087 -1794.63451 -0.23095 -0.06742 -0.00350 + Local -3901.08209 -4656.71876 -3842.13527 -311.70162 -391.54523 136.52059 + n-local -419.13175 -405.96913 -412.18337 5.50309 6.92320 4.12743 + augment 213.75540 212.62376 214.40080 -0.14437 -1.48987 -0.57510 + Kinetic 7177.81619 7157.87774 7194.26315 2.54493 -27.02800 -10.13255 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1769( 3) --------------------------------------- +--------------------------------------- Iteration 1769( 4) --------------------------------------- +--------------------------------------- Iteration 1769( 5) --------------------------------------- +--------------------------------------- Iteration 1769( 6) --------------------------------------- +--------------------------------------- Iteration 1769( 7) --------------------------------------- +--------------------------------------- Iteration 1769( 8) --------------------------------------- +--------------------------------------- Iteration 1769( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.87903 -4455.85912 -4927.49814 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7) --------------------------------------- +--------------------------------------- Iteration 1771( 8) --------------------------------------- +--------------------------------------- Iteration 1771( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4875.38453 -4445.73118 -4947.99815 213.39170 268.70844 -82.55404 + Hartree 3066.36409 3376.91510 3010.35772 127.97116 144.16075 -90.46986 + E(xc) -1794.21514 -1794.54905 -1794.74130 -0.31363 -0.09221 0.00169 + Local -3920.68017 -4653.97541 -3799.14933 -340.52217 -401.45129 172.78820 + n-local -417.95622 -408.41331 -414.19310 6.52496 7.47151 2.39177 + augment 214.02081 213.06128 214.70457 -0.15692 -1.56667 -0.35784 + Kinetic 7178.06234 7160.41711 7192.96303 3.24715 -27.89450 -7.01686 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1773( 3) --------------------------------------- +--------------------------------------- Iteration 1773( 4) --------------------------------------- +--------------------------------------- Iteration 1773( 5) --------------------------------------- +--------------------------------------- Iteration 1773( 6) --------------------------------------- +--------------------------------------- Iteration 1773( 7) --------------------------------------- +--------------------------------------- Iteration 1773( 8) --------------------------------------- +--------------------------------------- Iteration 1773( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4861.19643 -4408.95284 -4975.37004 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1) --------------------------------------- +--------------------------------------- Iteration 1777( 2) --------------------------------------- +--------------------------------------- Iteration 1777( 3) --------------------------------------- +--------------------------------------- Iteration 1777( 4) --------------------------------------- +--------------------------------------- Iteration 1777( 5) --------------------------------------- +--------------------------------------- Iteration 1777( 6) --------------------------------------- +--------------------------------------- Iteration 1777( 7) --------------------------------------- +--------------------------------------- Iteration 1777( 8) --------------------------------------- +--------------------------------------- Iteration 1777( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1778( 3) --------------------------------------- +--------------------------------------- Iteration 1778( 4) --------------------------------------- +--------------------------------------- Iteration 1778( 5) --------------------------------------- +--------------------------------------- Iteration 1778( 6) --------------------------------------- +--------------------------------------- Iteration 1778( 7) --------------------------------------- +--------------------------------------- Iteration 1778( 8) --------------------------------------- +--------------------------------------- Iteration 1778( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.70299 -4273.41190 -4938.26766 207.34442 336.30698 -3.62126 + Hartree 3046.06303 3481.75603 3015.89383 123.28625 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1782( 2) --------------------------------------- +--------------------------------------- Iteration 1782( 3) --------------------------------------- +--------------------------------------- Iteration 1782( 4) --------------------------------------- +--------------------------------------- Iteration 1782( 5) --------------------------------------- +--------------------------------------- Iteration 1782( 6) --------------------------------------- +--------------------------------------- Iteration 1782( 7) --------------------------------------- +--------------------------------------- Iteration 1782( 8) --------------------------------------- +--------------------------------------- Iteration 1782( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.87633 -4262.33534 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Iteration 1784( 7) --------------------------------------- +--------------------------------------- Iteration 1784( 8) --------------------------------------- +--------------------------------------- Iteration 1784( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5155.97028 -4290.32255 -4777.94613 262.31217 353.22176 -4.78981 + Hartree 2994.42415 3492.16377 3004.43935 146.42101 178.49660 -22.18234 + E(xc) -1796.34895 -1796.84583 -1797.23601 -0.43870 -0.25339 0.09883 + Local -3585.80087 -4925.26487 -3942.74927 -408.30567 -513.33290 24.72816 + n-local -433.63692 -406.77221 -401.89329 10.36390 11.94994 1.71736 + augment 217.28215 213.72556 213.92415 -0.49128 -1.99687 -0.36801 + Kinetic 7218.22294 7168.05427 7175.21829 -0.30880 -33.40394 -7.09840 + Fock 0.00000 0.00000 0.00000 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1786( 2) --------------------------------------- +--------------------------------------- Iteration 1786( 3) --------------------------------------- +--------------------------------------- Iteration 1786( 4) --------------------------------------- +--------------------------------------- Iteration 1786( 5) --------------------------------------- +--------------------------------------- Iteration 1786( 6) --------------------------------------- +--------------------------------------- Iteration 1786( 7) --------------------------------------- +--------------------------------------- Iteration 1786( 8) --------------------------------------- +--------------------------------------- Iteration 1786( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.14611 -4320.23353 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Iteration 1788( 6) --------------------------------------- +--------------------------------------- Iteration 1788( 7) --------------------------------------- +--------------------------------------- Iteration 1788( 8) --------------------------------------- +--------------------------------------- Iteration 1788( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5110.60290 -4343.20019 -4824.69267 325.97122 288.41668 -10.57748 + Hartree 3002.68508 3459.18497 2983.51907 170.54054 167.30010 -45.70512 + E(xc) -1795.68555 -1795.77122 -1795.85542 -0.47013 0.00594 -0.06411 + Local -3635.25217 -4840.01752 -3879.06908 -491.86322 -443.94758 57.76813 + n-local -428.84223 -408.24902 -406.83306 12.18322 6.44219 4.52627 + augment 217.04464 213.47834 213.59397 -0.66773 -1.62732 -0.50040 + 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1) --------------------------------------- +--------------------------------------- Iteration 1790( 2) --------------------------------------- +--------------------------------------- Iteration 1790( 3) --------------------------------------- +--------------------------------------- Iteration 1790( 4) --------------------------------------- +--------------------------------------- Iteration 1790( 5) --------------------------------------- +--------------------------------------- Iteration 1790( 6) --------------------------------------- +--------------------------------------- Iteration 1790( 7) --------------------------------------- +--------------------------------------- Iteration 1790( 8) --------------------------------------- +--------------------------------------- Iteration 1790( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1792( 5) --------------------------------------- +--------------------------------------- Iteration 1792( 6) --------------------------------------- +--------------------------------------- Iteration 1792( 7) --------------------------------------- +--------------------------------------- Iteration 1792( 8) --------------------------------------- +--------------------------------------- Iteration 1792( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.70494 -4367.53850 -4878.94423 347.51049 279.35011 -5.97524 + Hartree 3020.30857 3407.41480 2983.93639 186.87681 178.03919 -52.98672 + E(xc) -1795.10124 -1795.19179 -1794.57632 -0.36569 0.18290 -0.10231 + Local -3688.07786 -4758.67090 -3831.98992 -528.27321 -449.53890 61.95036 + n-local -426.16400 -404.32321 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1795( 2) --------------------------------------- +--------------------------------------- Iteration 1795( 3) --------------------------------------- +--------------------------------------- Iteration 1795( 4) --------------------------------------- +--------------------------------------- Iteration 1795( 5) --------------------------------------- +--------------------------------------- Iteration 1795( 6) --------------------------------------- +--------------------------------------- Iteration 1795( 7) --------------------------------------- +--------------------------------------- Iteration 1795( 8) --------------------------------------- +--------------------------------------- Iteration 1795( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.58391 -4393.21203 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Iteration 1797( 7) --------------------------------------- +--------------------------------------- Iteration 1797( 8) --------------------------------------- +--------------------------------------- Iteration 1797( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5172.97957 -4432.73620 -4759.83558 299.52097 347.42515 -4.65071 + Hartree 3029.02889 3326.78082 3013.90570 174.09706 185.16373 -36.62089 + E(xc) -1793.89685 -1794.83891 -1794.13097 -0.07164 0.04749 0.11137 + Local -3610.29763 -4608.57054 -3972.79150 -470.87643 -517.84080 39.64902 + n-local -438.35556 -400.40975 -407.47257 6.66358 7.87380 2.43158 + augment 217.44163 212.75464 212.97522 -0.56302 -1.75032 -0.33007 + Kinetic 7220.43774 7155.39132 7153.63876 -4.67685 -31.54659 -4.30629 + Fock 0.00000 0.00000 0.00000 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Iteration 1800( 4) --------------------------------------- +--------------------------------------- Iteration 1800( 5) --------------------------------------- +--------------------------------------- Iteration 1800( 6) --------------------------------------- +--------------------------------------- Iteration 1800( 7) --------------------------------------- +--------------------------------------- Iteration 1800( 8) --------------------------------------- +--------------------------------------- Iteration 1800( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5175.67318 -4523.88860 -4678.07059 293.57403 372.47387 11.72899 + Hartree 3038.90679 3290.26740 3028.34051 165.10148 176.96260 -16.43166 + E(xc) -1793.64712 -1794.50731 -1794.21743 -0.04057 -0.05557 0.22361 + Local 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Iteration 1801( 6) --------------------------------------- +--------------------------------------- Iteration 1801( 7) --------------------------------------- +--------------------------------------- Iteration 1801( 8) --------------------------------------- +--------------------------------------- Iteration 1801( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5158.60062 -4555.28894 -4665.98104 298.61696 372.09963 18.90673 + Hartree 3041.71099 3282.26249 3031.02420 164.04486 173.27970 -10.52443 + E(xc) -1793.68211 -1794.40255 -1794.23153 -0.05731 -0.05234 0.25782 + Local -3637.33836 -4450.06223 -4075.23497 -458.75989 -525.36872 -10.88286 + n-local -438.02156 -407.52457 -400.35839 7.04921 11.01302 0.97632 + augment 217.14832 213.35106 212.37774 -0.65450 -2.05525 -0.27322 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.13667921 eV + + energy without entropy= -554.13667921 energy(sigma->0) = -554.13667921 +--------------------------------------- Iteration 1802( 1) --------------------------------------- +--------------------------------------- Iteration 1802( 2) --------------------------------------- +--------------------------------------- Iteration 1802( 3) --------------------------------------- +--------------------------------------- Iteration 1802( 4) --------------------------------------- +--------------------------------------- Iteration 1802( 5) --------------------------------------- +--------------------------------------- Iteration 1802( 6) --------------------------------------- +--------------------------------------- Iteration 1802( 7) --------------------------------------- +--------------------------------------- Iteration 1802( 8) --------------------------------------- +--------------------------------------- Iteration 1802( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5134.71308 -4582.90191 -4663.34257 306.37363 367.84867 26.86398 + Hartree 3043.29941 3277.42764 3032.86218 163.86870 169.36725 -5.55284 + E(xc) -1793.78450 -1794.32501 -1794.25015 -0.08722 -0.03381 0.28633 + Local -3660.39507 -4420.40768 -4079.40763 -465.54151 -517.28471 -23.49998 + n-local -435.66697 -409.55619 -400.28126 7.83101 10.78945 0.91545 + augment 216.95702 213.54391 212.36128 -0.70818 -2.08445 -0.29034 + Kinetic 7215.01520 7164.09577 7148.03043 -6.74355 -37.78767 -5.50916 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1805( 5) --------------------------------------- +--------------------------------------- Iteration 1805( 6) --------------------------------------- +--------------------------------------- Iteration 1805( 7) --------------------------------------- +--------------------------------------- Iteration 1805( 8) --------------------------------------- +--------------------------------------- Iteration 1805( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.67812 -4619.58701 -4705.66523 335.50972 342.17178 57.31704 + Hartree 3037.32197 3286.27286 3033.97679 166.85324 156.12787 3.72981 + E(xc) -1794.40146 -1794.33583 -1794.38672 -0.21750 0.02784 0.27893 + Local -3727.53158 -4399.76179 -4042.16366 -494.61362 -480.28211 -60.64096 + n-local -426.69114 -414.50243 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5016.91109 -4594.49059 -4755.99528 346.94233 321.44245 78.61625 + Hartree 3025.10741 3307.99368 3031.91533 169.55540 145.09602 6.17356 + E(xc) -1794.83244 -1794.56822 -1794.51993 -0.27533 0.02124 0.19986 + Local -3742.57923 -4447.92683 -3994.88679 -507.39110 -449.91954 -82.07814 + n-local -422.18599 -414.90514 -407.47192 11.33178 9.64460 3.89597 + augment 215.87056 214.12952 213.17989 -1.00522 -2.17588 -0.52677 + Kinetic 7203.64982 7171.24517 7158.50871 -11.44725 -40.67429 -9.86015 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.89185 -1.74960 7.50282 7.71061 -16.56540 -3.57942 + in kB 44.01965 -3.09405 13.26825 13.63572 -29.29485 -6.32997 + external pressure = 18.06 kB 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--------------------------------------- +--------------------------------------- Iteration 1808( 3) --------------------------------------- +--------------------------------------- Iteration 1808( 4) --------------------------------------- +--------------------------------------- Iteration 1808( 5) --------------------------------------- +--------------------------------------- Iteration 1808( 6) --------------------------------------- +--------------------------------------- Iteration 1808( 7) --------------------------------------- +--------------------------------------- Iteration 1808( 8) --------------------------------------- +--------------------------------------- Iteration 1808( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.46106 -4568.33208 -4780.36167 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Iteration 1810( 7) --------------------------------------- +--------------------------------------- Iteration 1810( 8) --------------------------------------- +--------------------------------------- Iteration 1810( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.97559 -4499.01059 -4818.81899 332.44729 287.10410 90.03706 + Hartree 3004.41085 3346.07939 3027.72476 167.32794 124.56860 6.15529 + E(xc) -1795.34186 -1795.36051 -1795.02562 -0.24040 -0.04655 0.14372 + Local -3704.72537 -4576.34894 -3934.49255 -491.34347 -396.64175 -93.04709 + n-local -422.48675 -409.91668 -412.77415 10.43407 10.20430 4.94387 + augment 215.82962 213.98994 214.09656 -1.01766 -2.24551 -0.53245 + Kinetic 7200.98729 7170.03807 7170.26083 -13.07671 -41.16316 -10.12934 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.27883128 eV + + energy without entropy= -554.27883128 energy(sigma->0) = -554.27883128 +--------------------------------------- Iteration 1811( 1) --------------------------------------- +--------------------------------------- Iteration 1811( 2) --------------------------------------- +--------------------------------------- Iteration 1811( 3) --------------------------------------- +--------------------------------------- Iteration 1811( 4) --------------------------------------- +--------------------------------------- Iteration 1811( 5) --------------------------------------- +--------------------------------------- Iteration 1811( 6) --------------------------------------- +--------------------------------------- Iteration 1811( 7) --------------------------------------- +--------------------------------------- Iteration 1811( 8) --------------------------------------- +--------------------------------------- Iteration 1811( 9) 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3.42341 0.397923 0.622041 -2.157035 + 2.58642 8.46667 10.54377 -0.141493 -0.491368 -0.966019 + 6.02809 0.99509 5.55376 0.703086 -0.357673 0.018422 + 2.03817 3.04194 0.19088 -0.313145 0.209404 -0.376820 + 4.79417 4.99032 8.24880 -1.080888 0.091631 -0.103666 + 0.88186 7.44713 8.72119 -1.807608 -1.125923 1.406761 + 1.45756 3.29417 5.48275 -0.860807 0.387589 1.198479 + 4.79639 1.04149 0.86452 -0.397053 1.862879 -0.887889 + ----------------------------------------------------------------------------------- + total drift: 0.071613 -0.030997 -0.177612 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.13830040 eV + + energy without entropy= -554.13830040 energy(sigma->0) = -554.13830040 +--------------------------------------- Iteration 1812( 1) --------------------------------------- +--------------------------------------- Iteration 1812( 2) --------------------------------------- +--------------------------------------- Iteration 1812( 3) --------------------------------------- +--------------------------------------- Iteration 1812( 4) --------------------------------------- +--------------------------------------- Iteration 1812( 5) --------------------------------------- +--------------------------------------- Iteration 1812( 6) --------------------------------------- +--------------------------------------- Iteration 1812( 7) --------------------------------------- +--------------------------------------- Iteration 1812( 8) --------------------------------------- +--------------------------------------- Iteration 1812( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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Iteration 1813( 4) --------------------------------------- +--------------------------------------- Iteration 1813( 5) --------------------------------------- +--------------------------------------- Iteration 1813( 6) --------------------------------------- +--------------------------------------- Iteration 1813( 7) --------------------------------------- +--------------------------------------- Iteration 1813( 8) --------------------------------------- +--------------------------------------- Iteration 1813( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5090.37526 -4396.84919 -4845.48370 292.17126 254.66254 75.53069 + Hartree 2985.74024 3369.61987 3033.40463 151.27008 104.75173 1.42982 + E(xc) -1795.80333 -1796.38574 -1795.81509 -0.19293 -0.10307 0.17022 + Local 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Iteration 1814( 6) --------------------------------------- +--------------------------------------- Iteration 1814( 7) --------------------------------------- +--------------------------------------- Iteration 1814( 8) --------------------------------------- +--------------------------------------- Iteration 1814( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.23230 -4376.55627 -4846.63232 277.42977 247.80788 69.27387 + Hartree 2979.09243 3371.44927 3039.16151 143.09814 100.40535 -0.99973 + E(xc) -1795.87570 -1796.57281 -1795.96124 -0.19933 -0.11054 0.17738 + Local -3609.37643 -4711.24422 -3924.25538 -413.88000 -334.32670 -67.04601 + n-local -428.73427 -401.48935 -415.50216 8.57914 10.65202 3.85804 + augment 216.42633 213.62054 215.12133 -0.89979 -2.31376 -0.48242 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.82606715 eV + + energy without entropy= -553.82606715 energy(sigma->0) = -553.82606715 +--------------------------------------- Iteration 1815( 1) --------------------------------------- +--------------------------------------- Iteration 1815( 2) --------------------------------------- +--------------------------------------- Iteration 1815( 3) --------------------------------------- +--------------------------------------- Iteration 1815( 4) --------------------------------------- +--------------------------------------- Iteration 1815( 5) --------------------------------------- +--------------------------------------- Iteration 1815( 6) --------------------------------------- +--------------------------------------- Iteration 1815( 7) --------------------------------------- +--------------------------------------- Iteration 1815( 8) --------------------------------------- +--------------------------------------- Iteration 1815( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5118.94514 -4367.36626 -4844.44632 262.13663 244.32406 63.61973 + Hartree 2972.16700 3370.34728 3046.29613 133.71583 97.87407 -3.33842 + E(xc) -1795.88343 -1796.61699 -1796.00483 -0.21635 -0.11482 0.18802 + Local -3591.43708 -4717.29528 -3934.56742 -389.51940 -328.25577 -59.09611 + n-local -429.42006 -401.14938 -416.15938 8.39526 10.77672 3.55954 + augment 216.54760 213.61183 215.29072 -0.85414 -2.33722 -0.49675 + Kinetic 7203.94394 7163.16063 7185.78035 -11.24843 -41.77398 -10.04355 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 1818( 5) --------------------------------------- +--------------------------------------- Iteration 1818( 6) --------------------------------------- +--------------------------------------- Iteration 1818( 7) --------------------------------------- +--------------------------------------- Iteration 1818( 8) --------------------------------------- +--------------------------------------- Iteration 1818( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5117.57708 -4405.95681 -4826.43958 205.51341 254.02821 55.96679 + Hartree 2951.67813 3354.46126 3066.54028 97.65634 100.43878 -4.00369 + E(xc) -1795.49544 -1795.86867 -1795.52917 -0.30691 -0.12387 0.29391 + Local -3571.64528 -4663.42992 -3972.22549 -298.44720 -339.06404 -50.98720 + n-local -427.43243 -405.84587 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-554.12386052 eV + + energy without entropy= -554.12386052 energy(sigma->0) = -554.12386052 +--------------------------------------- Iteration 1820( 1) --------------------------------------- +--------------------------------------- Iteration 1820( 2) --------------------------------------- +--------------------------------------- Iteration 1820( 3) --------------------------------------- +--------------------------------------- Iteration 1820( 4) --------------------------------------- +--------------------------------------- Iteration 1820( 5) --------------------------------------- +--------------------------------------- Iteration 1820( 6) --------------------------------------- +--------------------------------------- Iteration 1820( 7) --------------------------------------- +--------------------------------------- Iteration 1820( 8) --------------------------------------- +--------------------------------------- Iteration 1820( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.22410 -4463.10817 -4821.29659 154.81128 268.67304 66.37318 + Hartree 2940.84237 3337.23692 3070.30635 66.94696 104.83474 5.91127 + E(xc) -1794.92301 -1794.89236 -1794.77331 -0.37649 -0.13163 0.40448 + Local -3582.36683 -4592.65722 -3979.28102 -218.60710 -356.54576 -71.49242 + n-local -423.79656 -411.26765 -417.21987 8.62104 11.71568 0.87564 + augment 216.16234 214.00125 215.21199 -0.56049 -2.52400 -0.56570 + Kinetic 7196.13682 7159.07185 7180.04588 -5.66576 -43.95590 -13.34516 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.60383 5.15742 9.76624 5.16943 -17.93382 -11.83871 + in kB 25.82595 9.12056 17.27098 9.14181 -31.71483 -20.93601 + external pressure = 17.41 kB 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2) --------------------------------------- +--------------------------------------- Iteration 1821( 3) --------------------------------------- +--------------------------------------- Iteration 1821( 4) --------------------------------------- +--------------------------------------- Iteration 1821( 5) --------------------------------------- +--------------------------------------- Iteration 1821( 6) --------------------------------------- +--------------------------------------- Iteration 1821( 7) --------------------------------------- +--------------------------------------- Iteration 1821( 8) --------------------------------------- +--------------------------------------- Iteration 1821( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.03377 -4491.76746 -4825.10850 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7) --------------------------------------- +--------------------------------------- Iteration 1823( 8) --------------------------------------- +--------------------------------------- Iteration 1823( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.34578 -4539.39701 -4844.36027 72.24972 283.48870 124.48198 + Hartree 2933.15004 3306.05797 3055.73238 18.30624 103.76827 40.84710 + E(xc) -1793.77689 -1793.40012 -1793.34049 -0.44002 -0.17594 0.47336 + Local -3612.59934 -4489.07370 -3940.94668 -89.42749 -368.03900 -162.31077 + n-local -419.22878 -415.62194 -418.68093 7.89039 12.91751 1.39744 + augment 215.47239 213.97710 214.80026 -0.46865 -2.60237 -0.79644 + Kinetic 7187.54352 7158.25841 7172.09312 -3.91977 -44.63042 -17.59538 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1825( 3) --------------------------------------- +--------------------------------------- Iteration 1825( 4) --------------------------------------- +--------------------------------------- Iteration 1825( 5) --------------------------------------- +--------------------------------------- Iteration 1825( 6) --------------------------------------- +--------------------------------------- Iteration 1825( 7) --------------------------------------- +--------------------------------------- Iteration 1825( 8) --------------------------------------- +--------------------------------------- Iteration 1825( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.40253 -4569.42085 -4870.16636 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7) --------------------------------------- +--------------------------------------- Iteration 1827( 8) --------------------------------------- +--------------------------------------- Iteration 1827( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.27883 -4580.52862 -4892.30964 12.29922 279.08862 276.64892 + Hartree 2934.15769 3273.28500 3024.18004 -17.28288 98.15326 112.95193 + E(xc) -1792.31161 -1792.12054 -1792.00640 -0.38009 -0.19789 0.32055 + Local -3634.90434 -4416.19831 -3863.73199 5.92701 -358.83985 -378.01278 + n-local -418.98970 -415.26864 -418.99067 6.70467 13.07327 7.46945 + augment 214.77460 213.70516 214.36095 -0.50850 -2.45505 -1.43179 + Kinetic 7176.25932 7156.40961 7167.84726 -4.65291 -41.83098 -26.02226 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1829( 3) --------------------------------------- +--------------------------------------- Iteration 1829( 4) --------------------------------------- +--------------------------------------- Iteration 1829( 5) --------------------------------------- +--------------------------------------- Iteration 1829( 6) --------------------------------------- +--------------------------------------- Iteration 1829( 7) --------------------------------------- +--------------------------------------- Iteration 1829( 8) --------------------------------------- +--------------------------------------- Iteration 1829( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.28903 -4572.87529 -4905.77770 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Iteration 1831( 7) --------------------------------------- +--------------------------------------- Iteration 1831( 8) --------------------------------------- +--------------------------------------- Iteration 1831( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.13396 -4549.81935 -4910.46241 75.89033 278.09503 392.68190 + Hartree 2938.63807 3279.44019 3030.53745 9.00079 115.25025 155.06188 + E(xc) -1791.73920 -1792.02691 -1791.89647 -0.34572 -0.06819 0.07678 + Local -3637.65076 -4450.71243 -3857.78390 -78.59420 -379.32296 -527.64689 + n-local -422.51750 -412.82404 -419.11255 7.73562 10.69554 13.60882 + augment 214.53006 213.58805 214.71185 -0.72066 -2.09274 -1.93863 + Kinetic 7168.22337 7153.80699 7174.31662 -7.75514 -36.60506 -31.97407 + Fock 0.00000 0.00000 0.00000 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Iteration 1833( 2) --------------------------------------- +--------------------------------------- Iteration 1833( 3) --------------------------------------- +--------------------------------------- Iteration 1833( 4) --------------------------------------- +--------------------------------------- Iteration 1833( 5) --------------------------------------- +--------------------------------------- Iteration 1833( 6) --------------------------------------- +--------------------------------------- Iteration 1833( 7) --------------------------------------- +--------------------------------------- Iteration 1833( 8) --------------------------------------- +--------------------------------------- Iteration 1833( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.08182 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Iteration 1835( 7) --------------------------------------- +--------------------------------------- Iteration 1835( 8) --------------------------------------- +--------------------------------------- Iteration 1835( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.28703 -4509.13177 -4899.87819 212.28134 293.14965 326.87052 + Hartree 2961.41443 3323.42804 3064.83465 73.86021 146.93670 113.27829 + E(xc) -1792.91614 -1793.27513 -1793.24929 -0.54598 0.22103 0.04201 + Local -3705.93579 -4535.00266 -3906.34600 -273.04422 -429.72937 -421.81498 + n-local -421.12245 -411.85692 -418.85148 12.65721 6.42196 12.71200 + augment 214.47062 213.84062 215.26575 -0.95072 -1.83177 -1.77349 + Kinetic 7167.45362 7158.92008 7186.18369 -8.53149 -34.34662 -28.91307 + Fock 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 1837( 3) --------------------------------------- +--------------------------------------- Iteration 1837( 4) --------------------------------------- +--------------------------------------- Iteration 1837( 5) --------------------------------------- +--------------------------------------- Iteration 1837( 6) --------------------------------------- +--------------------------------------- Iteration 1837( 7) --------------------------------------- +--------------------------------------- Iteration 1837( 8) --------------------------------------- +--------------------------------------- Iteration 1837( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.82514 -4511.17937 -4885.61677 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+--------------------------------------- Iteration 1838( 5) --------------------------------------- +--------------------------------------- Iteration 1838( 6) --------------------------------------- +--------------------------------------- Iteration 1838( 7) --------------------------------------- +--------------------------------------- Iteration 1838( 8) --------------------------------------- +--------------------------------------- Iteration 1838( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.07748 -4513.07551 -4875.36696 248.99200 326.18222 191.43918 + Hartree 2982.60553 3358.15829 3074.72189 109.17866 169.99796 58.47498 + E(xc) -1794.37809 -1794.27419 -1794.59828 -0.58083 0.33628 0.20809 + Local -3775.12474 -4571.58904 -3937.67363 -348.48825 -484.87873 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Iteration 1839( 7) --------------------------------------- +--------------------------------------- Iteration 1839( 8) --------------------------------------- +--------------------------------------- Iteration 1839( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.57397 -4511.64966 -4862.62929 237.88841 343.48317 146.81886 + Hartree 2986.97118 3368.44349 3075.95969 112.89926 177.66617 43.82245 + E(xc) -1794.85735 -1794.63970 -1795.07350 -0.54368 0.33319 0.29442 + Local -3784.25579 -4585.08368 -3949.85213 -344.04219 -508.64229 -184.63091 + n-local -415.67468 -417.55391 -416.03147 11.38469 6.24247 4.61092 + augment 214.56939 214.58167 215.46612 -0.51152 -1.95103 -1.02954 + Kinetic 7173.12840 7168.94901 7192.31071 -0.41205 -37.19895 -18.26812 + Fock 0.00000 0.00000 0.00000 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1842( 4) --------------------------------------- +--------------------------------------- Iteration 1842( 5) --------------------------------------- +--------------------------------------- Iteration 1842( 6) --------------------------------------- +--------------------------------------- Iteration 1842( 7) --------------------------------------- +--------------------------------------- Iteration 1842( 8) --------------------------------------- +--------------------------------------- Iteration 1842( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4967.79316 -4476.59243 -4814.77340 155.48958 405.49789 59.87300 + Hartree 2988.33857 3389.42130 3083.41830 101.34814 200.50097 19.05342 + E(xc) -1795.93804 -1795.90609 -1796.41865 -0.32088 0.23623 0.47808 + Local -3747.99161 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Iteration 1843( 6) --------------------------------------- +--------------------------------------- Iteration 1843( 7) --------------------------------------- +--------------------------------------- Iteration 1843( 8) --------------------------------------- +--------------------------------------- Iteration 1843( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.07449 -4459.09547 -4799.55714 123.57481 425.59420 52.60169 + Hartree 2986.21136 3390.90934 3087.44990 93.38477 207.67078 17.18905 + E(xc) -1796.13458 -1796.30199 -1796.75788 -0.23192 0.19208 0.48298 + Local -3722.30781 -4658.26099 -4018.49736 -223.68464 -614.34916 -72.97462 + n-local -420.31479 -413.18651 -410.59898 3.24660 10.35776 -1.08804 + augment 215.18420 214.48343 215.31948 0.31178 -2.31395 -0.35798 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.13436945 eV + + energy without entropy= -555.13436945 energy(sigma->0) = -555.13436945 +--------------------------------------- Iteration 1844( 1) --------------------------------------- +--------------------------------------- Iteration 1844( 2) --------------------------------------- +--------------------------------------- Iteration 1844( 3) --------------------------------------- +--------------------------------------- Iteration 1844( 4) --------------------------------------- +--------------------------------------- Iteration 1844( 5) --------------------------------------- +--------------------------------------- Iteration 1844( 6) --------------------------------------- +--------------------------------------- Iteration 1844( 7) --------------------------------------- +--------------------------------------- Iteration 1844( 8) --------------------------------------- +--------------------------------------- Iteration 1844( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.48356 -4443.34125 -4786.90823 95.87608 443.12174 56.08327 + Hartree 2984.30370 3389.05842 3091.69045 85.51701 214.06074 17.97082 + E(xc) -1796.25640 -1796.63131 -1797.01158 -0.14912 0.15005 0.46087 + Local -3697.47588 -4670.19382 -4035.00069 -190.35020 -636.97445 -77.27616 + n-local -422.66396 -410.99983 -409.80457 1.31888 11.29334 -0.64283 + augment 215.39809 214.35541 215.30403 0.45265 -2.37901 -0.30422 + Kinetic 7188.18533 7173.71020 7195.67480 12.13743 -41.59464 -7.76514 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1845( 1) --------------------------------------- +--------------------------------------- Iteration 1845( 2) --------------------------------------- +--------------------------------------- Iteration 1845( 3) --------------------------------------- +--------------------------------------- Iteration 1845( 4) --------------------------------------- +--------------------------------------- Iteration 1845( 5) --------------------------------------- +--------------------------------------- Iteration 1845( 6) --------------------------------------- +--------------------------------------- Iteration 1845( 7) --------------------------------------- +--------------------------------------- Iteration 1845( 8) --------------------------------------- +--------------------------------------- Iteration 1845( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1846( 3) --------------------------------------- +--------------------------------------- Iteration 1846( 4) --------------------------------------- +--------------------------------------- Iteration 1846( 5) --------------------------------------- +--------------------------------------- Iteration 1846( 6) --------------------------------------- +--------------------------------------- Iteration 1846( 7) --------------------------------------- +--------------------------------------- Iteration 1846( 8) --------------------------------------- +--------------------------------------- Iteration 1846( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.10949 -4427.78611 -4771.26794 64.34141 465.11557 86.57624 + Hartree 2985.68777 3375.96130 3099.06654 74.35834 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--------------------------------------- +--------------------------------------- Iteration 1847( 6) --------------------------------------- +--------------------------------------- Iteration 1847( 7) --------------------------------------- +--------------------------------------- Iteration 1847( 8) --------------------------------------- +--------------------------------------- Iteration 1847( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.82704 -4430.57106 -4768.40921 63.16973 467.43346 107.82569 + Hartree 2990.49060 3365.76684 3101.41402 72.26238 222.31562 27.87302 + E(xc) -1796.33644 -1797.08571 -1797.30194 -0.01102 0.04664 0.29749 + Local -3672.04063 -4655.51055 -4064.28344 -145.44260 -667.59122 -135.32903 + n-local -427.49694 -406.90960 -408.86140 -1.06124 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--------------------------------------- +--------------------------------------- Iteration 1848( 8) --------------------------------------- +--------------------------------------- Iteration 1848( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.87825 -4440.01427 -4769.03650 71.54086 462.91013 129.17788 + Hartree 2998.18420 3354.23670 3102.33659 72.59419 219.76080 30.62077 + E(xc) -1796.31271 -1797.07152 -1797.27823 -0.02037 0.02317 0.23073 + Local -3686.61477 -4634.15781 -4065.23795 -152.59609 -660.60131 -157.54723 + n-local -427.63109 -406.58581 -408.73633 -0.50582 13.38198 4.46854 + augment 215.91143 213.95357 215.26802 0.39939 -2.41321 -0.51573 + Kinetic 7194.49241 7170.06444 7195.71568 9.76346 -40.91749 -9.11273 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1850( 3) --------------------------------------- +--------------------------------------- Iteration 1850( 4) --------------------------------------- +--------------------------------------- Iteration 1850( 5) --------------------------------------- +--------------------------------------- Iteration 1850( 6) --------------------------------------- +--------------------------------------- Iteration 1850( 7) --------------------------------------- +--------------------------------------- Iteration 1850( 8) --------------------------------------- +--------------------------------------- Iteration 1850( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.36144 -4472.31514 -4782.31690 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Iteration 1852( 7) --------------------------------------- +--------------------------------------- Iteration 1852( 8) --------------------------------------- +--------------------------------------- Iteration 1852( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.28578 -4509.10469 -4809.71103 159.59791 380.27605 176.82673 + Hartree 3040.49085 3314.90401 3086.37680 86.99990 184.89795 27.92006 + E(xc) -1795.95917 -1796.32907 -1796.54425 -0.27748 0.06628 0.09437 + Local -3815.95343 -4527.70408 -4011.78106 -244.27723 -548.20382 -196.33094 + n-local -422.77190 -408.55093 -410.05789 6.32383 10.43680 8.67147 + augment 215.51391 213.75418 214.96781 -0.36842 -2.02203 -0.95229 + Kinetic 7193.17591 7167.44911 7191.79733 0.11190 -35.73680 -15.15145 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1857( 8) --------------------------------------- +--------------------------------------- Iteration 1857( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.24113 -4547.79699 -4851.50962 215.89748 253.23692 151.24181 + Hartree 3065.28944 3320.13652 3052.75867 93.53173 133.14659 9.50677 + E(xc) -1795.59875 -1795.43966 -1795.56653 -0.48208 0.17814 0.22790 + Local -3909.51498 -4497.62193 -3935.50719 -300.64261 -377.53633 -150.98025 + n-local -416.31218 -411.65190 -412.14707 11.44098 5.17006 6.97415 + augment 215.16872 213.64546 214.38632 -0.93525 -1.47397 -1.14405 + Kinetic 7194.81158 7165.13504 7183.40073 -7.96425 -28.10283 -20.50230 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1859( 2) --------------------------------------- +--------------------------------------- Iteration 1859( 3) --------------------------------------- +--------------------------------------- Iteration 1859( 4) --------------------------------------- +--------------------------------------- Iteration 1859( 5) --------------------------------------- +--------------------------------------- Iteration 1859( 6) --------------------------------------- +--------------------------------------- Iteration 1859( 7) --------------------------------------- +--------------------------------------- Iteration 1859( 8) --------------------------------------- +--------------------------------------- Iteration 1859( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.82261 -4527.65883 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Iteration 1861( 6) --------------------------------------- +--------------------------------------- Iteration 1861( 7) --------------------------------------- +--------------------------------------- Iteration 1861( 8) --------------------------------------- +--------------------------------------- Iteration 1861( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.99391 -4490.18595 -4806.60397 166.96834 256.14505 105.68971 + Hartree 3043.98973 3346.29989 3060.63028 85.66242 131.65201 -11.64892 + E(xc) -1794.84829 -1795.22087 -1795.11559 -0.31691 0.04152 0.28928 + Local -3805.44781 -4577.36985 -3983.08683 -248.87908 -377.46851 -86.16156 + n-local -424.42929 -408.26021 -411.52021 7.68598 6.67991 5.14429 + augment 215.89423 213.40958 214.16288 -0.57855 -1.49257 -1.07178 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.54981671 eV + + energy without entropy= -555.54981671 energy(sigma->0) = -555.54981671 +--------------------------------------- Iteration 1862( 1) --------------------------------------- +--------------------------------------- Iteration 1862( 2) --------------------------------------- +--------------------------------------- Iteration 1862( 3) --------------------------------------- +--------------------------------------- Iteration 1862( 4) --------------------------------------- +--------------------------------------- Iteration 1862( 5) --------------------------------------- +--------------------------------------- Iteration 1862( 6) --------------------------------------- +--------------------------------------- Iteration 1862( 7) --------------------------------------- +--------------------------------------- Iteration 1862( 8) --------------------------------------- +--------------------------------------- Iteration 1862( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.82618 -4467.12783 -4793.33470 152.59730 269.67108 93.07368 + Hartree 3035.80414 3355.21204 3066.94269 85.11668 135.88042 -18.59185 + E(xc) -1794.65667 -1795.20117 -1795.05534 -0.25801 -0.01170 0.27753 + Local -3769.65586 -4608.08043 -4001.70351 -235.83469 -393.90894 -67.18059 + n-local -427.29343 -407.33805 -411.44153 6.13784 7.56822 5.03381 + augment 216.09477 213.36480 214.19591 -0.41743 -1.55085 -1.04338 + Kinetic 7200.60782 7159.15749 7176.10869 -2.00567 -27.82293 -19.98475 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1863( 1) --------------------------------------- +--------------------------------------- Iteration 1863( 2) --------------------------------------- +--------------------------------------- Iteration 1863( 3) --------------------------------------- +--------------------------------------- Iteration 1863( 4) --------------------------------------- +--------------------------------------- Iteration 1863( 5) --------------------------------------- +--------------------------------------- Iteration 1863( 6) --------------------------------------- +--------------------------------------- Iteration 1863( 7) --------------------------------------- +--------------------------------------- Iteration 1863( 8) --------------------------------------- +--------------------------------------- Iteration 1863( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1864( 3) --------------------------------------- +--------------------------------------- Iteration 1864( 4) --------------------------------------- +--------------------------------------- Iteration 1864( 5) --------------------------------------- +--------------------------------------- Iteration 1864( 6) --------------------------------------- +--------------------------------------- Iteration 1864( 7) --------------------------------------- +--------------------------------------- Iteration 1864( 8) --------------------------------------- +--------------------------------------- Iteration 1864( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.13266 -4416.58489 -4778.12385 135.15112 297.44006 64.94848 + Hartree 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5) --------------------------------------- +--------------------------------------- Iteration 1865( 6) --------------------------------------- +--------------------------------------- Iteration 1865( 7) --------------------------------------- +--------------------------------------- Iteration 1865( 8) --------------------------------------- +--------------------------------------- Iteration 1865( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.69475 -4391.07045 -4779.54844 133.99477 307.21779 48.53291 + Hartree 3020.67863 3391.81124 3082.14857 96.02743 146.22194 -44.46443 + E(xc) -1794.54788 -1795.45662 -1795.24258 -0.14055 -0.13296 0.19607 + Local -3703.68829 -4717.56380 -4030.46515 -232.91752 -437.85502 1.27035 + n-local -431.91332 -404.40086 -411.35505 2.66233 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--------------------------------------- +--------------------------------------- Iteration 1866( 8) --------------------------------------- +--------------------------------------- Iteration 1866( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.11923 -4366.97244 -4788.26866 137.98757 312.27213 30.23041 + Hartree 3021.12611 3407.13609 3082.41122 104.15588 146.76170 -54.49514 + E(xc) -1794.67486 -1795.62464 -1795.40557 -0.13195 -0.14669 0.16862 + Local -3704.27412 -4756.39593 -4022.83017 -246.10867 -442.57270 28.75199 + n-local -431.91580 -403.78900 -411.86904 2.37804 10.31676 5.02263 + augment 216.39278 213.22629 214.59128 0.15531 -1.73061 -0.90894 + Kinetic 7201.97098 7157.89545 7180.24714 7.28997 -29.50873 -16.29756 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -555.45359842 eV + + energy without entropy= -555.45359842 energy(sigma->0) = -555.45359842 +--------------------------------------- Iteration 1867( 1) --------------------------------------- +--------------------------------------- Iteration 1867( 2) --------------------------------------- +--------------------------------------- Iteration 1867( 3) --------------------------------------- +--------------------------------------- Iteration 1867( 4) --------------------------------------- +--------------------------------------- Iteration 1867( 5) --------------------------------------- +--------------------------------------- Iteration 1867( 6) --------------------------------------- +--------------------------------------- Iteration 1867( 7) --------------------------------------- +--------------------------------------- Iteration 1867( 8) --------------------------------------- +--------------------------------------- Iteration 1867( 9) --------------------------------------- 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1868( 2) --------------------------------------- +--------------------------------------- Iteration 1868( 3) --------------------------------------- +--------------------------------------- Iteration 1868( 4) --------------------------------------- +--------------------------------------- Iteration 1868( 5) --------------------------------------- +--------------------------------------- Iteration 1868( 6) --------------------------------------- +--------------------------------------- Iteration 1868( 7) --------------------------------------- +--------------------------------------- Iteration 1868( 8) --------------------------------------- +--------------------------------------- Iteration 1868( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.39691 -4326.75338 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--------------------------------------- +--------------------------------------- Iteration 1869( 5) --------------------------------------- +--------------------------------------- Iteration 1869( 6) --------------------------------------- +--------------------------------------- Iteration 1869( 7) --------------------------------------- +--------------------------------------- Iteration 1869( 8) --------------------------------------- +--------------------------------------- Iteration 1869( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.89223 -4312.07118 -4856.05950 171.67345 301.03976 -29.52193 + Hartree 3037.71836 3453.90798 3065.82541 135.76280 142.76802 -83.79014 + E(xc) -1795.26837 -1796.05912 -1795.82977 -0.15670 -0.08141 0.13690 + Local -3773.67241 -4857.99974 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Iteration 1870( 6) --------------------------------------- +--------------------------------------- Iteration 1870( 7) --------------------------------------- +--------------------------------------- Iteration 1870( 8) --------------------------------------- +--------------------------------------- Iteration 1870( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.40743 -4301.83992 -4886.99173 187.26670 292.87053 -46.45480 + Hartree 3045.73961 3466.23267 3058.15103 146.42143 142.32722 -91.87114 + E(xc) -1795.48759 -1796.15617 -1795.89192 -0.17144 -0.03001 0.12842 + Local -3811.29954 -4880.71751 -3907.51686 -339.73218 -419.71091 138.73975 + n-local -425.55416 -404.53387 -417.19185 2.93328 8.19266 3.69851 + augment 215.91358 213.32972 215.41792 0.29232 -1.62257 -0.72142 + 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--------------------------------------- +--------------------------------------- Iteration 1872( 2) --------------------------------------- +--------------------------------------- Iteration 1872( 3) --------------------------------------- +--------------------------------------- Iteration 1872( 4) --------------------------------------- +--------------------------------------- Iteration 1872( 5) --------------------------------------- +--------------------------------------- Iteration 1872( 6) --------------------------------------- +--------------------------------------- Iteration 1872( 7) --------------------------------------- +--------------------------------------- Iteration 1872( 8) --------------------------------------- +--------------------------------------- Iteration 1872( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1873( 3) --------------------------------------- +--------------------------------------- Iteration 1873( 4) --------------------------------------- +--------------------------------------- Iteration 1873( 5) --------------------------------------- +--------------------------------------- Iteration 1873( 6) --------------------------------------- +--------------------------------------- Iteration 1873( 7) --------------------------------------- +--------------------------------------- Iteration 1873( 8) --------------------------------------- +--------------------------------------- Iteration 1873( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.90134 -4304.95850 -4959.17792 243.56604 282.22429 -73.77625 + Hartree 3065.06667 3480.45255 3048.07578 172.12265 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--------------------------------------- +--------------------------------------- Iteration 1875( 8) --------------------------------------- +--------------------------------------- Iteration 1875( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4833.91438 -4339.54583 -4959.59923 284.90553 298.17526 -77.71950 + Hartree 3070.00580 3467.18564 3056.71117 183.82696 167.17378 -118.87165 + E(xc) -1796.51808 -1796.58038 -1796.24822 -0.35233 0.14368 -0.13246 + Local -3956.89845 -4846.69914 -3843.48187 -468.06865 -454.07148 199.51331 + n-local -414.55733 -408.27536 -422.91991 7.95054 5.47987 6.39907 + augment 215.08152 213.72500 216.12712 -0.16907 -1.34469 -0.83094 + Kinetic 7189.04143 7166.00317 7202.36436 5.60894 -24.27583 -13.42952 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1877( 3) --------------------------------------- +--------------------------------------- Iteration 1877( 4) --------------------------------------- +--------------------------------------- Iteration 1877( 5) --------------------------------------- +--------------------------------------- Iteration 1877( 6) --------------------------------------- +--------------------------------------- Iteration 1877( 7) --------------------------------------- +--------------------------------------- Iteration 1877( 8) --------------------------------------- +--------------------------------------- Iteration 1877( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4836.58153 -4396.02148 -4910.49802 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+--------------------------------------- Iteration 1878( 5) --------------------------------------- +--------------------------------------- Iteration 1878( 6) --------------------------------------- +--------------------------------------- Iteration 1878( 7) --------------------------------------- +--------------------------------------- Iteration 1878( 8) --------------------------------------- +--------------------------------------- Iteration 1878( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4851.74747 -4430.25764 -4870.30439 329.68280 349.33762 -82.64996 + Hartree 3069.92254 3413.50257 3086.24950 195.98463 191.34615 -132.91502 + E(xc) -1796.45834 -1796.63276 -1796.69988 -0.37238 0.09842 -0.25951 + Local -3941.04195 -4706.27895 -3956.34089 -520.28645 -528.32670 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Iteration 1879( 7) --------------------------------------- +--------------------------------------- Iteration 1879( 8) --------------------------------------- +--------------------------------------- Iteration 1879( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.20219 -4467.94044 -4823.83730 335.66389 368.33953 -83.94005 + Hartree 3070.06345 3387.96650 3098.46783 197.76183 197.01101 -137.67304 + E(xc) -1796.27733 -1796.60155 -1796.83154 -0.34692 0.07445 -0.27755 + Local -3923.57349 -4644.17734 -4011.21432 -527.40796 -552.14768 227.27519 + n-local -419.55319 -411.01995 -411.85574 9.47500 8.08709 8.71181 + augment 215.08264 213.99004 215.28254 -0.40399 -1.50796 -0.98550 + Kinetic 7189.05889 7171.99727 7198.30349 1.61699 -26.68507 -15.18191 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.18971341 eV + + energy without entropy= -554.18971341 energy(sigma->0) = -554.18971341 +--------------------------------------- Iteration 1880( 1) --------------------------------------- +--------------------------------------- Iteration 1880( 2) --------------------------------------- +--------------------------------------- Iteration 1880( 3) --------------------------------------- +--------------------------------------- Iteration 1880( 4) --------------------------------------- +--------------------------------------- Iteration 1880( 5) --------------------------------------- +--------------------------------------- Iteration 1880( 6) --------------------------------------- +--------------------------------------- Iteration 1880( 7) --------------------------------------- +--------------------------------------- Iteration 1880( 8) --------------------------------------- +--------------------------------------- Iteration 1880( 9) 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--------------------------------------- +--------------------------------------- Iteration 1883( 6) --------------------------------------- +--------------------------------------- Iteration 1883( 7) --------------------------------------- +--------------------------------------- Iteration 1883( 8) --------------------------------------- +--------------------------------------- Iteration 1883( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.30010 -4641.29353 -4659.29370 307.75871 426.86850 -70.54252 + Hartree 3078.19061 3269.97513 3142.29218 185.93264 204.00874 -148.03575 + E(xc) -1795.28293 -1795.98994 -1796.65879 -0.20930 0.04387 -0.35397 + Local -3885.65229 -4357.53582 -4206.44237 -489.44140 -612.99655 227.73657 + n-local -426.37733 -412.49071 -399.94012 7.17088 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--------------------------------------- +--------------------------------------- Iteration 1884( 8) --------------------------------------- +--------------------------------------- Iteration 1884( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.19755 -4681.36593 -4639.76200 290.99201 436.55040 -63.95621 + Hartree 3081.59348 3243.66908 3148.30192 179.52894 204.07466 -146.72838 + E(xc) -1795.10410 -1795.76413 -1796.47300 -0.17172 0.06295 -0.37263 + Local -3892.83368 -4292.61938 -4230.36068 -467.65684 -621.62800 220.75820 + n-local -425.93320 -412.97223 -398.89494 6.22999 12.06400 11.60971 + augment 215.03841 213.77711 213.59283 -0.20573 -2.15001 -1.34732 + Kinetic 7192.33645 7173.19603 7183.49247 1.40643 -36.08684 -18.70499 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.34150187 eV + + energy without entropy= -554.34150187 energy(sigma->0) = -554.34150187 +--------------------------------------- Iteration 1885( 1) --------------------------------------- +--------------------------------------- Iteration 1885( 2) --------------------------------------- +--------------------------------------- Iteration 1885( 3) --------------------------------------- +--------------------------------------- Iteration 1885( 4) --------------------------------------- +--------------------------------------- Iteration 1885( 5) --------------------------------------- +--------------------------------------- Iteration 1885( 6) --------------------------------------- +--------------------------------------- Iteration 1885( 7) --------------------------------------- +--------------------------------------- Iteration 1885( 8) --------------------------------------- +--------------------------------------- Iteration 1885( 9) --------------------------------------- + FORCE 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1886( 2) --------------------------------------- +--------------------------------------- Iteration 1886( 3) --------------------------------------- +--------------------------------------- Iteration 1886( 4) --------------------------------------- +--------------------------------------- Iteration 1886( 5) --------------------------------------- +--------------------------------------- Iteration 1886( 6) --------------------------------------- +--------------------------------------- Iteration 1886( 7) --------------------------------------- +--------------------------------------- Iteration 1886( 8) --------------------------------------- +--------------------------------------- Iteration 1886( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.00688 -4739.17235 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Iteration 1888( 7) --------------------------------------- +--------------------------------------- Iteration 1888( 8) --------------------------------------- +--------------------------------------- Iteration 1888( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.84707 -4755.93239 -4674.63669 238.95277 471.51726 -59.63386 + Hartree 3088.74520 3175.46267 3153.54565 162.57733 211.30213 -128.50220 + E(xc) -1794.88659 -1795.21345 -1795.55089 -0.09979 0.12997 -0.25593 + Local -3949.21120 -4150.84703 -4204.43129 -403.48111 -660.49259 195.95417 + n-local -418.64490 -412.51145 -404.13854 3.73053 13.22167 9.85726 + augment 214.28844 213.49702 213.39322 -0.05455 -2.53690 -1.25899 + Kinetic 7189.14070 7172.46933 7180.59585 2.68595 -42.55178 -18.05554 + Fock 0.00000 0.00000 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free energy TOTEN = -554.44311112 eV + + energy without entropy= -554.44311112 energy(sigma->0) = -554.44311112 +--------------------------------------- Iteration 1889( 1) --------------------------------------- +--------------------------------------- Iteration 1889( 2) --------------------------------------- +--------------------------------------- Iteration 1889( 3) --------------------------------------- +--------------------------------------- Iteration 1889( 4) --------------------------------------- +--------------------------------------- Iteration 1889( 5) --------------------------------------- +--------------------------------------- Iteration 1889( 6) --------------------------------------- +--------------------------------------- Iteration 1889( 7) --------------------------------------- +--------------------------------------- Iteration 1889( 8) --------------------------------------- +--------------------------------------- Iteration 1889( 9) 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Iteration 1891( 4) --------------------------------------- +--------------------------------------- Iteration 1891( 5) --------------------------------------- +--------------------------------------- Iteration 1891( 6) --------------------------------------- +--------------------------------------- Iteration 1891( 7) --------------------------------------- +--------------------------------------- Iteration 1891( 8) --------------------------------------- +--------------------------------------- Iteration 1891( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4841.48822 -4708.40137 -4766.03743 246.53401 490.58591 -88.48503 + Hartree 3080.34889 3163.81216 3158.56267 172.17554 223.12330 -118.87848 + E(xc) -1795.48611 -1795.78181 -1795.39664 -0.12953 0.08616 -0.02688 + Local 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----------------------------------------------------------------------------------- + total drift: 0.169479 0.214534 -0.184255 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.15113881 eV + + energy without entropy= -554.15113881 energy(sigma->0) = -554.15113881 +--------------------------------------- Iteration 1892( 1) --------------------------------------- +--------------------------------------- Iteration 1892( 2) --------------------------------------- +--------------------------------------- Iteration 1892( 3) --------------------------------------- +--------------------------------------- Iteration 1892( 4) --------------------------------------- +--------------------------------------- Iteration 1892( 5) --------------------------------------- +--------------------------------------- Iteration 1892( 6) --------------------------------------- +--------------------------------------- Iteration 1892( 7) --------------------------------------- +--------------------------------------- Iteration 1892( 8) --------------------------------------- +--------------------------------------- Iteration 1892( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4839.28542 -4680.36845 -4793.76070 255.68250 492.43938 -101.20769 + Hartree 3074.58142 3167.54647 3161.91707 179.23947 226.52942 -119.86536 + E(xc) -1795.81359 -1796.12992 -1795.53977 -0.12987 0.05581 0.03463 + Local -3962.12471 -4209.23522 -4109.69649 -436.31850 -697.17644 220.23357 + n-local -411.66422 -404.47825 -416.47807 4.47598 14.38775 4.10996 + augment 213.85459 213.07187 214.37023 -0.18693 -2.56615 -0.73471 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.02351344 eV + + energy without entropy= -554.02351344 energy(sigma->0) = -554.02351344 +--------------------------------------- Iteration 1893( 1) --------------------------------------- +--------------------------------------- Iteration 1893( 2) --------------------------------------- +--------------------------------------- Iteration 1893( 3) --------------------------------------- +--------------------------------------- Iteration 1893( 4) --------------------------------------- +--------------------------------------- Iteration 1893( 5) --------------------------------------- +--------------------------------------- Iteration 1893( 6) --------------------------------------- +--------------------------------------- Iteration 1893( 7) --------------------------------------- +--------------------------------------- Iteration 1893( 8) --------------------------------------- +--------------------------------------- Iteration 1893( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.46891 -4650.18264 -4816.38413 266.78393 491.22403 -114.21236 + Hartree 3067.36706 3174.49976 3165.59412 187.59706 229.09177 -123.36046 + E(xc) -1796.14383 -1796.49366 -1795.73792 -0.12336 0.02195 0.08082 + Local -3950.44275 -4243.95951 -4094.37686 -455.27712 -699.50219 235.16402 + n-local -411.08892 -402.75978 -418.88386 4.52346 14.52672 3.16510 + augment 213.88841 213.03573 214.69524 -0.23124 -2.50050 -0.61899 + Kinetic 7187.00271 7170.52300 7197.17785 0.51440 -41.14085 -11.53903 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.88658 21.43571 8.85726 3.78714 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Iteration 1894( 1) --------------------------------------- +--------------------------------------- Iteration 1894( 2) --------------------------------------- +--------------------------------------- Iteration 1894( 3) --------------------------------------- +--------------------------------------- Iteration 1894( 4) --------------------------------------- +--------------------------------------- Iteration 1894( 5) --------------------------------------- +--------------------------------------- Iteration 1894( 6) --------------------------------------- +--------------------------------------- Iteration 1894( 7) --------------------------------------- +--------------------------------------- Iteration 1894( 8) --------------------------------------- +--------------------------------------- Iteration 1894( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1895( 3) --------------------------------------- +--------------------------------------- Iteration 1895( 4) --------------------------------------- +--------------------------------------- Iteration 1895( 5) --------------------------------------- +--------------------------------------- Iteration 1895( 6) --------------------------------------- +--------------------------------------- Iteration 1895( 7) --------------------------------------- +--------------------------------------- Iteration 1895( 8) --------------------------------------- +--------------------------------------- Iteration 1895( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.83832 -4594.04073 -4838.34682 293.95119 477.54740 -138.07261 + Hartree 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Iteration 1896( 5) --------------------------------------- +--------------------------------------- Iteration 1896( 6) --------------------------------------- +--------------------------------------- Iteration 1896( 7) --------------------------------------- +--------------------------------------- Iteration 1896( 8) --------------------------------------- +--------------------------------------- Iteration 1896( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.58399 -4573.98355 -4834.36808 310.18733 463.98774 -147.67944 + Hartree 3040.75174 3205.06528 3178.33845 217.23516 228.55777 -145.19833 + E(xc) -1797.03157 -1797.56622 -1796.57031 -0.10672 -0.06812 0.11478 + Local -3882.34202 -4345.80129 -4094.94414 -526.62570 -676.17420 288.66447 + n-local -413.01130 -399.41344 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--------------------------------------- +--------------------------------------- Iteration 1897( 8) --------------------------------------- +--------------------------------------- Iteration 1897( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.81181 -4563.52966 -4819.44225 328.12962 445.50567 -155.21150 + Hartree 3031.86818 3214.00739 3183.28477 227.46788 225.17691 -153.78724 + E(xc) -1797.27013 -1797.87125 -1796.89856 -0.12692 -0.07372 0.09945 + Local -3853.63760 -4364.99047 -4114.33291 -553.98671 -656.25134 304.95857 + n-local -414.21199 -399.16406 -421.71730 5.28382 13.20835 2.19552 + augment 214.51087 213.28395 215.54561 -0.38656 -2.05882 -0.41239 + Kinetic 7190.39159 7172.74506 7206.75725 -2.03311 -33.74079 -8.37448 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1899( 2) --------------------------------------- +--------------------------------------- Iteration 1899( 3) --------------------------------------- +--------------------------------------- Iteration 1899( 4) --------------------------------------- +--------------------------------------- Iteration 1899( 5) --------------------------------------- +--------------------------------------- Iteration 1899( 6) --------------------------------------- +--------------------------------------- Iteration 1899( 7) --------------------------------------- +--------------------------------------- Iteration 1899( 8) --------------------------------------- +--------------------------------------- Iteration 1899( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.91044 -4580.83340 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--------------------------------------- +--------------------------------------- Iteration 1900( 5) --------------------------------------- +--------------------------------------- Iteration 1900( 6) --------------------------------------- +--------------------------------------- Iteration 1900( 7) --------------------------------------- +--------------------------------------- Iteration 1900( 8) --------------------------------------- +--------------------------------------- Iteration 1900( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.64236 -4609.84618 -4718.47297 380.41604 370.22287 -161.02733 + Hartree 3009.10185 3218.42892 3198.28893 251.30841 208.88835 -170.77394 + E(xc) -1797.54959 -1798.17836 -1797.65207 -0.31515 0.06045 0.03134 + Local -3774.65037 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Iteration 1901( 6) --------------------------------------- +--------------------------------------- Iteration 1901( 7) --------------------------------------- +--------------------------------------- Iteration 1901( 8) --------------------------------------- +--------------------------------------- Iteration 1901( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.85204 -4650.55957 -4673.60918 390.52846 346.97456 -155.91700 + Hartree 3003.06836 3210.04476 3203.19077 254.92554 203.31440 -171.68566 + E(xc) -1797.48477 -1798.04880 -1797.75639 -0.39277 0.13489 0.00183 + Local -3755.34370 -4284.23968 -4265.25948 -639.86884 -544.90662 325.42995 + n-local -419.23655 -406.18079 -410.85011 10.19124 7.11999 3.77759 + augment 215.16350 214.13109 214.88618 -0.61871 -1.46725 -0.44449 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1) --------------------------------------- +--------------------------------------- Iteration 1903( 2) --------------------------------------- +--------------------------------------- Iteration 1903( 3) --------------------------------------- +--------------------------------------- Iteration 1903( 4) --------------------------------------- +--------------------------------------- Iteration 1903( 5) --------------------------------------- +--------------------------------------- Iteration 1903( 6) --------------------------------------- +--------------------------------------- Iteration 1903( 7) --------------------------------------- +--------------------------------------- Iteration 1903( 8) --------------------------------------- +--------------------------------------- Iteration 1903( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1904( 3) --------------------------------------- +--------------------------------------- Iteration 1904( 4) --------------------------------------- +--------------------------------------- Iteration 1904( 5) --------------------------------------- +--------------------------------------- Iteration 1904( 6) --------------------------------------- +--------------------------------------- Iteration 1904( 7) --------------------------------------- +--------------------------------------- Iteration 1904( 8) --------------------------------------- +--------------------------------------- Iteration 1904( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.83200 -4804.16817 -4553.79683 375.16927 326.30115 -119.92294 + Hartree 2990.67982 3158.17921 3215.95259 247.12248 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--------------------------------------- +--------------------------------------- Iteration 1905( 6) --------------------------------------- +--------------------------------------- Iteration 1905( 7) --------------------------------------- +--------------------------------------- Iteration 1905( 8) --------------------------------------- +--------------------------------------- Iteration 1905( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.51764 -4849.32264 -4530.94307 355.05701 340.57950 -103.97171 + Hartree 2988.94461 3136.08038 3217.97956 238.40006 194.79740 -151.97834 + E(xc) -1796.46229 -1796.70222 -1797.02994 -0.51550 0.20431 -0.09668 + Local -3723.17243 -4025.87422 -4405.80822 -590.53502 -528.41272 257.12882 + n-local -419.90344 -416.22278 -401.59890 10.63716 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--------------------------------------- +--------------------------------------- Iteration 1906( 8) --------------------------------------- +--------------------------------------- Iteration 1906( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.45906 -4883.97139 -4520.52907 329.75267 364.24760 -88.11032 + Hartree 2988.60256 3114.46491 3218.07277 227.45701 197.50684 -143.57382 + E(xc) -1796.05920 -1796.28865 -1796.59350 -0.49853 0.14294 -0.09904 + Local -3724.42260 -3970.66186 -4414.98537 -555.80992 -551.83712 233.64505 + n-local -420.14025 -416.98705 -401.53702 9.54656 7.99326 6.82118 + augment 215.18387 214.70439 213.57978 -0.26919 -1.64113 -0.77126 + Kinetic 7193.14016 7185.31014 7175.81531 4.07223 -30.17599 -11.12361 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.61828 3.34331 30.59573 14.25084 -13.76359 -3.21182 + in kB 31.15681 5.91243 54.10660 25.20170 -24.34003 -5.67990 + external pressure = 30.39 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.928815 0.461605 -0.217572 + 4.76365 4.55769 3.17484 0.854663 1.340332 0.429941 + 4.85356 8.20433 6.87331 0.886930 -1.778645 0.880740 + -0.28326 1.59133 2.60964 0.582107 0.602416 1.077910 + 2.45999 2.33676 9.50712 0.562952 1.130918 1.973056 + -3.56413 7.86803 9.52421 0.185094 1.345284 -0.181820 + 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--------------------------------------- +--------------------------------------- Iteration 1908( 3) --------------------------------------- +--------------------------------------- Iteration 1908( 4) --------------------------------------- +--------------------------------------- Iteration 1908( 5) --------------------------------------- +--------------------------------------- Iteration 1908( 6) --------------------------------------- +--------------------------------------- Iteration 1908( 7) --------------------------------------- +--------------------------------------- Iteration 1908( 8) --------------------------------------- +--------------------------------------- Iteration 1908( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.69271 -4913.40209 -4537.06334 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+--------------------------------------- Iteration 1909( 5) --------------------------------------- +--------------------------------------- Iteration 1909( 6) --------------------------------------- +--------------------------------------- Iteration 1909( 7) --------------------------------------- +--------------------------------------- Iteration 1909( 8) --------------------------------------- +--------------------------------------- Iteration 1909( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.75710 -4909.12350 -4560.63358 242.91060 458.66807 -52.92777 + Hartree 2994.76689 3066.41850 3206.17606 190.17721 212.88979 -121.90028 + E(xc) -1794.89105 -1795.37972 -1795.24190 -0.39591 -0.11331 -0.09001 + Local -3740.06280 -3892.56245 -4366.59117 -435.53945 -651.20433 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Iteration 1910( 7) --------------------------------------- +--------------------------------------- Iteration 1910( 8) --------------------------------------- +--------------------------------------- Iteration 1910( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.42946 -4895.78063 -4590.46661 216.23811 483.72817 -48.68211 + Hartree 2998.08868 3057.87242 3199.58811 179.39267 217.51262 -117.89814 + E(xc) -1794.54024 -1795.18032 -1794.82886 -0.34353 -0.18160 -0.08359 + Local -3747.13407 -3893.78860 -4333.27861 -399.07032 -678.27603 171.00889 + n-local -421.34253 -410.75416 -407.48266 4.51268 16.35646 7.76980 + augment 214.93412 213.72949 213.53030 0.27404 -2.32021 -0.95613 + Kinetic 7189.92609 7172.62523 7172.92856 10.30728 -38.62654 -13.32994 + Fock 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 1912( 2) --------------------------------------- +--------------------------------------- Iteration 1912( 3) --------------------------------------- +--------------------------------------- Iteration 1912( 4) --------------------------------------- +--------------------------------------- Iteration 1912( 5) --------------------------------------- +--------------------------------------- Iteration 1912( 6) --------------------------------------- +--------------------------------------- Iteration 1912( 7) --------------------------------------- +--------------------------------------- Iteration 1912( 8) --------------------------------------- +--------------------------------------- Iteration 1912( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 1914( 6) --------------------------------------- +--------------------------------------- Iteration 1914( 7) --------------------------------------- +--------------------------------------- Iteration 1914( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.94292 -4824.13166 -4706.05336 162.14227 468.28532 -76.60162 + Hartree 3013.53748 3053.72838 3177.05339 162.67734 212.04480 -120.54738 + E(xc) -1793.65993 -1794.60882 -1793.78680 -0.07867 -0.14846 -0.01969 + Local -3787.42742 -3949.38343 -4207.83704 -331.33400 -658.58179 198.78381 + n-local -422.60500 -404.45650 -414.86634 -0.65893 15.13086 5.58169 + augment 214.88490 212.90131 214.01907 0.61489 -2.19859 -0.74549 + Kinetic 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.12706058 eV + + energy without entropy= -554.12706058 energy(sigma->0) = -554.12706058 +--------------------------------------- Iteration 1915( 1) --------------------------------------- +--------------------------------------- Iteration 1915( 2) --------------------------------------- +--------------------------------------- Iteration 1915( 3) --------------------------------------- +--------------------------------------- Iteration 1915( 4) --------------------------------------- +--------------------------------------- Iteration 1915( 5) --------------------------------------- +--------------------------------------- Iteration 1915( 6) --------------------------------------- +--------------------------------------- Iteration 1915( 7) --------------------------------------- +--------------------------------------- Iteration 1915( 8) --------------------------------------- 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1916( 1) --------------------------------------- +--------------------------------------- Iteration 1916( 2) --------------------------------------- +--------------------------------------- Iteration 1916( 3) --------------------------------------- +--------------------------------------- Iteration 1916( 4) --------------------------------------- +--------------------------------------- Iteration 1916( 5) --------------------------------------- +--------------------------------------- Iteration 1916( 6) --------------------------------------- +--------------------------------------- Iteration 1916( 7) --------------------------------------- +--------------------------------------- Iteration 1916( 8) --------------------------------------- +--------------------------------------- Iteration 1916( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1917( 3) --------------------------------------- +--------------------------------------- Iteration 1917( 4) --------------------------------------- +--------------------------------------- Iteration 1917( 5) --------------------------------------- +--------------------------------------- Iteration 1917( 6) --------------------------------------- +--------------------------------------- Iteration 1917( 7) --------------------------------------- +--------------------------------------- Iteration 1917( 8) --------------------------------------- +--------------------------------------- Iteration 1917( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4937.06019 -4799.18824 -4738.29995 210.44201 353.01066 -123.55055 + Hartree 3024.43208 3061.67024 3173.21473 186.34978 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--------------------------------------- +--------------------------------------- Iteration 1919( 8) --------------------------------------- +--------------------------------------- Iteration 1919( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.53257 -4794.10715 -4728.75422 277.84085 270.61104 -147.19729 + Hartree 3027.98241 3062.85832 3175.88965 216.23510 166.58403 -130.98693 + E(xc) -1794.30746 -1795.00128 -1794.42847 -0.18365 0.25572 0.08471 + Local -3816.06883 -3985.72530 -4187.18387 -496.02019 -432.92718 272.45270 + n-local -423.05754 -405.52159 -416.06902 3.43167 3.14385 1.20099 + augment 215.51248 212.93476 214.63024 0.32129 -1.03245 -0.28080 + Kinetic 7195.02306 7153.68716 7184.10926 9.59302 -21.75983 -3.56573 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.32435 5.89772 4.96638 11.21810 -15.12481 -8.29234 + in kB 34.17389 10.42974 8.78273 19.83849 -26.74726 -14.66447 + external pressure = 17.80 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.695680 0.081641 -1.274971 + 4.87674 4.61006 3.11010 -1.141256 0.534498 0.213480 + 4.99852 8.20999 6.89049 -1.455522 -1.154683 -0.726230 + -0.27970 1.64439 2.68319 -0.896324 -0.653313 -0.647046 + 2.46170 2.28526 9.58328 0.762306 3.087049 -0.699682 + -3.57954 7.86528 9.52907 -0.033087 1.948724 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1921( 2) --------------------------------------- +--------------------------------------- Iteration 1921( 3) --------------------------------------- +--------------------------------------- Iteration 1921( 4) --------------------------------------- +--------------------------------------- Iteration 1921( 5) --------------------------------------- +--------------------------------------- Iteration 1921( 6) --------------------------------------- +--------------------------------------- Iteration 1921( 7) --------------------------------------- +--------------------------------------- Iteration 1921( 8) --------------------------------------- +--------------------------------------- Iteration 1921( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.26104 -4794.89786 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--------------------------------------- +--------------------------------------- Iteration 1922( 5) --------------------------------------- +--------------------------------------- Iteration 1922( 6) --------------------------------------- +--------------------------------------- Iteration 1922( 7) --------------------------------------- +--------------------------------------- Iteration 1922( 8) --------------------------------------- +--------------------------------------- Iteration 1922( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.96657 -4797.90308 -4675.70589 383.43143 202.46138 -146.61259 + Hartree 3026.27321 3058.54835 3191.91211 263.29169 146.72803 -124.97278 + E(xc) -1795.09979 -1795.76489 -1795.23319 -0.39732 0.36551 0.07530 + Local -3785.43191 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Iteration 1923( 6) --------------------------------------- +--------------------------------------- Iteration 1923( 7) --------------------------------------- +--------------------------------------- Iteration 1923( 8) --------------------------------------- +--------------------------------------- Iteration 1923( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.91840 -4802.57225 -4649.25977 410.86967 200.78571 -136.33661 + Hartree 3024.76427 3055.87719 3202.67703 276.58006 142.83471 -122.34151 + E(xc) -1795.41457 -1796.03433 -1795.51239 -0.43804 0.34038 0.04169 + Local -3772.44239 -3971.30743 -4286.78945 -682.42935 -344.29927 253.02250 + n-local -424.83923 -404.74595 -412.87296 9.92379 -0.26302 1.20622 + augment 216.36049 213.05032 214.57815 -0.26141 -0.52110 -0.17758 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72343889 eV + + energy without entropy= -554.72343889 energy(sigma->0) = -554.72343889 +--------------------------------------- Iteration 1924( 1) --------------------------------------- +--------------------------------------- Iteration 1924( 2) --------------------------------------- +--------------------------------------- Iteration 1924( 3) --------------------------------------- +--------------------------------------- Iteration 1924( 4) --------------------------------------- +--------------------------------------- Iteration 1924( 5) --------------------------------------- +--------------------------------------- Iteration 1924( 6) --------------------------------------- +--------------------------------------- Iteration 1924( 7) --------------------------------------- +--------------------------------------- Iteration 1924( 8) --------------------------------------- +--------------------------------------- Iteration 1924( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.79328 -4808.59335 -4618.97719 432.53002 209.02380 -122.85110 + Hartree 3023.37577 3052.59414 3216.66795 288.20121 140.30017 -120.25666 + E(xc) -1795.74403 -1796.30925 -1795.80518 -0.45253 0.28785 -0.00883 + Local -3759.68747 -3962.77389 -4328.87526 -714.75828 -348.38879 238.96734 + n-local -424.81279 -404.61247 -411.72808 10.70196 0.66239 2.24051 + augment 216.47295 213.04152 214.44674 -0.37380 -0.56347 -0.21712 + Kinetic 7212.54811 7156.28542 7180.71399 2.31302 -14.39982 -3.55967 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.13208 6.40493 13.21580 18.16161 -13.07787 -5.68553 + in kB 47.98136 11.32672 23.37130 32.11765 -23.12738 -10.05450 + external pressure = 27.56 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.033413 0.864934 -1.069235 + 4.88060 4.65155 3.08085 -0.304945 0.839627 1.767680 + 5.00151 8.21594 6.88427 0.185914 -0.637940 -2.171796 + -0.31125 1.64553 2.70073 0.350406 -0.486788 -0.500780 + 2.50239 2.33255 9.55646 -1.237450 1.428933 -0.496320 + -3.58605 7.91373 9.51767 1.291513 0.480753 0.387608 + 7.55191 0.13923 4.78825 -0.837723 -1.405515 -1.090609 + 3.12999 3.81428 5.17600 1.342460 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0.282517 + -2.04359 6.03197 6.20863 -1.229241 -0.291334 -2.098093 + 5.01984 8.29937 8.51239 -0.418045 0.685521 0.510456 + 2.00438 0.85720 9.84996 -0.121628 -1.231095 0.242781 + 1.23663 6.16744 10.09741 -1.637392 0.538782 -0.601341 + 4.03259 2.73414 9.82077 1.337255 -0.337240 -0.284840 + 1.14943 1.14568 3.26420 1.211002 -0.522865 0.376387 + -0.19734 2.80382 7.27797 -1.828501 -0.273769 0.725772 + -1.96393 5.35790 1.42737 -0.320567 0.084324 -0.822004 + 3.34814 4.38572 3.68794 0.264670 -0.133431 -1.165222 + 2.30112 2.57280 7.94591 -0.148723 -0.069580 -0.266125 + 5.26793 5.92039 2.11539 0.262526 -0.357301 0.154001 + 0.15007 5.62161 3.10236 2.188815 1.704844 0.944693 + 4.28682 2.63862 5.58665 -0.091544 0.653941 -0.492355 + 7.17315 1.90675 1.23565 -0.072422 0.305570 -0.689209 + -3.29696 7.24370 4.25178 0.069731 -2.017932 0.518316 + -1.00594 7.55371 10.51259 0.338297 -0.656679 -0.349027 + -1.89205 8.10159 2.11778 -0.600168 0.372870 1.548638 + 7.46532 1.40321 8.03960 -1.383167 -0.253247 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3.50533 5.26101 10.21564 3.173029 0.874315 -1.029984 + 7.36458 4.11843 7.92913 1.015319 -1.021512 0.552464 + 5.74396 1.35384 3.46567 -0.644771 -0.091127 0.584739 + 7.77140 0.00015 10.20546 -0.675548 0.467623 -2.315717 + 6.13110 0.49632 5.65127 -0.014188 0.501033 -0.311203 + 1.66221 3.43745 10.48654 0.151166 1.108760 0.005170 + 4.56768 4.59788 8.07954 0.519684 0.148818 0.720667 + 0.53584 8.47401 8.76315 2.489516 -1.025428 -0.774373 + 1.69604 3.16672 5.45152 -0.914920 -0.485735 -1.715183 + 4.64070 1.37642 0.92260 -0.355771 -2.069212 1.079074 + ----------------------------------------------------------------------------------- + total drift: -0.103719 0.282047 -0.186147 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.64242070 eV + + energy without entropy= -554.64242070 energy(sigma->0) = -554.64242070 +--------------------------------------- Iteration 1925( 1) --------------------------------------- +--------------------------------------- Iteration 1925( 2) --------------------------------------- +--------------------------------------- Iteration 1925( 3) --------------------------------------- +--------------------------------------- Iteration 1925( 4) --------------------------------------- +--------------------------------------- Iteration 1925( 5) --------------------------------------- +--------------------------------------- Iteration 1925( 6) --------------------------------------- +--------------------------------------- Iteration 1925( 7) --------------------------------------- +--------------------------------------- Iteration 1925( 8) --------------------------------------- +--------------------------------------- Iteration 1925( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.73701 -4815.48396 -4585.49160 448.33154 225.39228 -108.32619 + Hartree 3022.22169 3048.84572 3233.55295 298.08951 139.04836 -119.13202 + E(xc) -1796.07215 -1796.58324 -1796.11299 -0.44123 0.21319 -0.06948 + Local -3747.19409 -3952.90125 -4376.97765 -740.00669 -360.93414 225.24088 + n-local -424.55761 -404.49756 -410.35617 10.82476 2.34012 3.50236 + augment 216.54242 213.00660 214.26416 -0.45913 -0.66541 -0.28017 + Kinetic 7216.22092 7157.41056 7180.16448 1.01414 -15.28904 -4.24088 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 29.19699 6.56969 15.81599 17.35291 -9.89464 -3.30551 + in kB 51.63302 11.61808 27.96957 30.68752 -17.49805 -5.84558 + external pressure = 30.41 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors 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5.66244 -0.113267 0.760291 -0.700872 + 1.65460 3.42152 10.48891 0.277399 1.498630 0.085759 + 4.57055 4.61853 8.08586 0.648028 -0.193689 0.650748 + 0.52794 8.47488 8.76115 2.952256 -1.002342 -0.643456 + 1.70170 3.18136 5.46859 -1.342351 -0.581379 -1.919310 + 4.64615 1.37963 0.92023 -0.443293 -2.099920 1.089708 + ----------------------------------------------------------------------------------- + total drift: 0.083701 0.262452 -0.153576 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.44280533 eV + + energy without entropy= -554.44280533 energy(sigma->0) = -554.44280533 +--------------------------------------- Iteration 1926( 1) --------------------------------------- +--------------------------------------- Iteration 1926( 2) --------------------------------------- +--------------------------------------- Iteration 1926( 3) --------------------------------------- +--------------------------------------- Iteration 1926( 4) --------------------------------------- +--------------------------------------- Iteration 1926( 5) --------------------------------------- +--------------------------------------- Iteration 1926( 6) --------------------------------------- +--------------------------------------- Iteration 1926( 7) --------------------------------------- +--------------------------------------- Iteration 1926( 8) --------------------------------------- +--------------------------------------- Iteration 1926( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.91599 -4822.59202 -4550.27520 458.42243 247.37395 -95.32160 + Hartree 3021.14044 3045.04211 3252.28981 306.08305 138.99502 -119.14911 + E(xc) -1796.37489 -1796.83428 -1796.42196 -0.40746 0.12544 -0.12705 + Local -3734.56562 -3942.75135 -4428.66884 -758.15246 -379.61353 214.23321 + n-local -424.43471 -404.28713 -408.49764 10.59724 4.49063 4.78622 + augment 216.58313 212.95179 214.06161 -0.51140 -0.81068 -0.35469 + Kinetic 7219.57762 7158.50953 7179.89044 0.00928 -16.78691 -4.99453 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 30.78279 6.81146 19.15102 16.04067 -6.22607 -0.92755 + in kB 54.43740 12.04563 33.86736 28.36690 -11.01042 -1.64031 + external pressure = 33.45 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.231320 0.253994 -0.633060 + 4.87733 4.67623 3.08351 0.202400 0.830986 1.871554 + 5.00132 8.20984 6.86206 0.480364 0.271745 -1.515617 + -0.32436 1.64032 2.70207 1.209847 -0.103808 0.225425 + 2.51318 2.37542 9.54012 -1.858511 -0.879596 -0.337557 + -3.57919 7.94513 9.50872 1.462596 -1.818875 1.374667 + 7.56502 0.11024 4.77870 -1.065596 -0.965041 -1.025826 + 3.11080 3.83141 5.18857 2.362741 -1.002305 -0.673089 + 1.30295 2.32988 6.71911 -3.254384 -1.745742 0.065204 + -0.64776 8.28749 1.12419 0.794492 0.172056 0.037195 + 0.05941 7.02602 9.39444 0.608930 0.008743 0.332631 + 2.11224 5.03657 10.79890 -1.654089 -1.487103 1.899439 + 1.41287 6.44884 2.58840 0.210198 1.582130 0.510161 + 2.26431 8.47570 8.56689 -1.699726 -2.705975 3.007809 + 8.25224 1.37680 0.09998 0.861248 1.464413 2.813083 + -1.09060 4.76950 2.65843 0.215284 -2.862575 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5.48108 -1.703478 -0.713112 -1.955033 + 4.65055 1.37778 0.92050 -0.464208 -1.939674 1.046921 + ----------------------------------------------------------------------------------- + total drift: 0.124992 0.391074 0.002321 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.16601324 eV + + energy without entropy= -554.16601324 energy(sigma->0) = -554.16601324 +--------------------------------------- Iteration 1927( 1) --------------------------------------- +--------------------------------------- Iteration 1927( 2) --------------------------------------- +--------------------------------------- Iteration 1927( 3) --------------------------------------- +--------------------------------------- Iteration 1927( 4) --------------------------------------- +--------------------------------------- Iteration 1927( 5) --------------------------------------- +--------------------------------------- Iteration 1927( 6) --------------------------------------- +--------------------------------------- Iteration 1927( 7) --------------------------------------- +--------------------------------------- Iteration 1927( 8) --------------------------------------- +--------------------------------------- Iteration 1927( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.62460 -4829.08221 -4515.53432 463.24588 271.84718 -85.91158 + Hartree 3019.64344 3041.67763 3271.37891 312.05213 140.02201 -120.13641 + E(xc) -1796.61521 -1797.02440 -1796.69594 -0.35618 0.03882 -0.16624 + Local -3720.86454 -3933.66831 -4480.39655 -769.46440 -401.61531 207.43716 + n-local -424.33028 -404.26312 -406.50932 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--------------------------------------- +--------------------------------------- Iteration 1928( 8) --------------------------------------- +--------------------------------------- Iteration 1928( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.11255 -4833.54239 -4484.16280 463.45871 295.37635 -81.39440 + Hartree 3017.16592 3039.44676 3289.03002 315.94510 141.88856 -121.71238 + E(xc) -1796.75693 -1797.11878 -1796.89245 -0.29302 -0.02937 -0.17537 + Local -3705.11879 -3927.72580 -4527.68588 -774.47260 -423.77725 205.42526 + n-local -424.40940 -404.53158 -404.93598 8.98926 8.50741 6.26154 + augment 216.63834 212.85231 213.71919 -0.50670 -1.14931 -0.47808 + Kinetic 7224.22089 7159.79479 7179.68819 -0.97384 -20.89672 -6.43697 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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1930( 2) --------------------------------------- +--------------------------------------- Iteration 1930( 3) --------------------------------------- +--------------------------------------- Iteration 1930( 4) --------------------------------------- +--------------------------------------- Iteration 1930( 5) --------------------------------------- +--------------------------------------- Iteration 1930( 6) --------------------------------------- +--------------------------------------- Iteration 1930( 7) --------------------------------------- +--------------------------------------- Iteration 1930( 8) --------------------------------------- +--------------------------------------- Iteration 1930( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.59810 -4830.42198 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Iteration 1932( 7) --------------------------------------- +--------------------------------------- Iteration 1932( 8) --------------------------------------- +--------------------------------------- Iteration 1932( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.65023 -4804.81668 -4436.39832 437.66395 332.73863 -101.51129 + Hartree 2996.52993 3050.70019 3327.39088 314.51040 147.02281 -125.53929 + E(xc) -1796.63936 -1796.89654 -1797.00646 -0.08412 0.00709 -0.01731 + Local -3632.51742 -3968.45317 -4613.47312 -751.94243 -461.28601 227.15117 + n-local -426.77165 -405.42796 -402.65421 5.16905 9.63135 4.04651 + augment 216.67106 212.79054 213.64933 -0.23380 -1.60492 -0.44702 + Kinetic 7222.92233 7158.49079 7181.35520 0.82507 -28.89811 -7.06708 + Fock 0.00000 0.00000 0.00000 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1935( 4) --------------------------------------- +--------------------------------------- Iteration 1935( 5) --------------------------------------- +--------------------------------------- Iteration 1935( 6) --------------------------------------- +--------------------------------------- Iteration 1935( 7) --------------------------------------- +--------------------------------------- Iteration 1935( 8) --------------------------------------- +--------------------------------------- Iteration 1935( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.56379 -4740.66644 -4495.21561 406.77186 307.52709 -119.39642 + Hartree 2978.46923 3071.50160 3324.97850 297.63254 141.34606 -115.43509 + E(xc) -1796.63076 -1796.84041 -1796.77690 -0.11613 0.14625 0.11278 + Local -3605.10236 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Iteration 1936( 6) --------------------------------------- +--------------------------------------- Iteration 1936( 7) --------------------------------------- +--------------------------------------- Iteration 1936( 8) --------------------------------------- +--------------------------------------- Iteration 1936( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.87665 -4721.06032 -4524.80132 392.07752 300.97578 -122.08620 + Hartree 2973.96423 3076.88807 3319.44910 287.02199 140.49495 -109.56600 + E(xc) -1796.57873 -1796.77553 -1796.57793 -0.14957 0.17038 0.16015 + Local -3604.43634 -4073.30039 -4528.60902 -680.66102 -426.21640 226.97515 + n-local -423.45193 -402.05080 -408.98984 4.88050 7.22464 0.39452 + augment 216.04726 212.59612 214.20019 0.03412 -1.71801 -0.16197 + 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1) --------------------------------------- +--------------------------------------- Iteration 1938( 2) --------------------------------------- +--------------------------------------- Iteration 1938( 3) --------------------------------------- +--------------------------------------- Iteration 1938( 4) --------------------------------------- +--------------------------------------- Iteration 1938( 5) --------------------------------------- +--------------------------------------- Iteration 1938( 6) --------------------------------------- +--------------------------------------- Iteration 1938( 7) --------------------------------------- +--------------------------------------- Iteration 1938( 8) --------------------------------------- +--------------------------------------- Iteration 1938( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 1939( 3) --------------------------------------- +--------------------------------------- Iteration 1939( 4) --------------------------------------- +--------------------------------------- Iteration 1939( 5) --------------------------------------- +--------------------------------------- Iteration 1939( 6) --------------------------------------- +--------------------------------------- Iteration 1939( 7) --------------------------------------- +--------------------------------------- Iteration 1939( 8) --------------------------------------- +--------------------------------------- Iteration 1939( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.69149 -4690.57921 -4600.69979 324.47790 312.07609 -114.34743 + Hartree 2967.90546 3089.08970 3292.53240 237.68037 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--------------------------------------- +--------------------------------------- Iteration 1940( 6) --------------------------------------- +--------------------------------------- Iteration 1940( 7) --------------------------------------- +--------------------------------------- Iteration 1940( 8) --------------------------------------- +--------------------------------------- Iteration 1940( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.87317 -4691.37634 -4613.76440 296.38881 325.27124 -106.60093 + Hartree 2967.72815 3093.99556 3283.28429 218.71720 157.10721 -90.09599 + E(xc) -1795.71470 -1795.94188 -1795.45264 -0.24611 0.11169 0.17419 + Local -3627.08759 -4118.84513 -4408.88932 -517.40349 -468.06348 191.35635 + n-local -421.03500 -401.49500 -415.00818 4.16851 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--------------------------------------- +--------------------------------------- Iteration 1941( 8) --------------------------------------- +--------------------------------------- Iteration 1941( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.76881 -4696.85740 -4618.87240 268.90528 340.02662 -97.41912 + Hartree 2968.17753 3100.13626 3275.60540 201.24620 165.40002 -88.19438 + E(xc) -1795.50825 -1795.71057 -1795.27311 -0.24600 0.07967 0.13224 + Local -3636.05128 -4121.13405 -4395.07996 -472.84912 -490.77225 181.46420 + n-local -420.78279 -402.83056 -414.96090 3.63367 8.88967 0.46576 + augment 215.29046 212.92041 214.39253 0.32846 -1.78221 -0.04862 + Kinetic 7198.45966 7160.41085 7185.23726 8.62409 -31.84090 -2.39523 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 1943( 3) --------------------------------------- +--------------------------------------- Iteration 1943( 4) --------------------------------------- +--------------------------------------- Iteration 1943( 5) --------------------------------------- +--------------------------------------- Iteration 1943( 6) --------------------------------------- +--------------------------------------- Iteration 1943( 7) --------------------------------------- +--------------------------------------- Iteration 1943( 8) --------------------------------------- +--------------------------------------- Iteration 1943( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.53533 -4716.25231 -4608.19840 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Iteration 1945( 7) --------------------------------------- +--------------------------------------- Iteration 1945( 8) --------------------------------------- +--------------------------------------- Iteration 1945( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.62050 -4734.78330 -4583.12813 209.05969 366.56321 -62.98465 + Hartree 2978.15776 3135.16833 3259.89385 169.60293 193.89106 -84.24905 + E(xc) -1795.46329 -1795.46682 -1795.51365 -0.22061 0.14118 0.02855 + Local -3677.94931 -4127.70167 -4406.65082 -381.75038 -547.86259 147.34646 + n-local -418.86250 -408.73836 -409.07586 2.11031 8.05868 2.91056 + augment 214.91967 213.50221 213.84658 0.29720 -1.65678 -0.25298 + Kinetic 7194.76364 7169.88271 7179.45104 7.03019 -29.54880 -5.19523 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.48003147 eV + + energy without entropy= -554.48003147 energy(sigma->0) = -554.48003147 +--------------------------------------- Iteration 1946( 1) --------------------------------------- +--------------------------------------- Iteration 1946( 2) --------------------------------------- +--------------------------------------- Iteration 1946( 3) --------------------------------------- +--------------------------------------- Iteration 1946( 4) --------------------------------------- +--------------------------------------- Iteration 1946( 5) --------------------------------------- +--------------------------------------- Iteration 1946( 6) --------------------------------------- +--------------------------------------- Iteration 1946( 7) --------------------------------------- +--------------------------------------- Iteration 1946( 8) --------------------------------------- +--------------------------------------- Iteration 1946( 9) --------------------------------------- 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1947( 2) --------------------------------------- +--------------------------------------- Iteration 1947( 3) --------------------------------------- +--------------------------------------- Iteration 1947( 4) --------------------------------------- +--------------------------------------- Iteration 1947( 5) --------------------------------------- +--------------------------------------- Iteration 1947( 6) --------------------------------------- +--------------------------------------- Iteration 1947( 7) --------------------------------------- +--------------------------------------- Iteration 1947( 8) --------------------------------------- +--------------------------------------- Iteration 1947( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.90639 -4737.33195 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+--------------------------------------- Iteration 1948( 5) --------------------------------------- +--------------------------------------- Iteration 1948( 6) --------------------------------------- +--------------------------------------- Iteration 1948( 7) --------------------------------------- +--------------------------------------- Iteration 1948( 8) --------------------------------------- +--------------------------------------- Iteration 1948( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.56062 -4729.06286 -4562.92809 238.86925 347.36765 -30.21365 + Hartree 2993.01943 3173.14080 3241.86763 187.59782 195.85680 -67.07218 + E(xc) -1795.72178 -1795.65284 -1796.04925 -0.27813 0.29223 0.07998 + Local -3704.76415 -4176.45886 -4403.02125 -426.87481 -534.08242 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Iteration 1949( 7) --------------------------------------- +--------------------------------------- Iteration 1949( 8) --------------------------------------- +--------------------------------------- Iteration 1949( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.61442 -4713.79646 -4566.39994 260.02309 343.44669 -13.96576 + Hartree 2999.04969 3189.12206 3233.26560 198.89613 193.10722 -57.34375 + E(xc) -1795.83955 -1795.77444 -1796.23273 -0.31254 0.30145 0.10592 + Local -3713.10545 -4208.42167 -4389.96221 -458.15310 -527.47044 73.07324 + n-local -421.27268 -413.30091 -404.27142 4.72835 5.16978 3.29568 + augment 215.39627 214.13734 213.66658 -0.06040 -1.56635 -0.48087 + Kinetic 7198.16779 7175.24020 7175.63318 4.09182 -29.62372 -9.29169 + Fock 0.00000 0.00000 0.00000 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TOTEN = -555.18368532 eV + + energy without entropy= -555.18368532 energy(sigma->0) = -555.18368532 +--------------------------------------- Iteration 1950( 1) --------------------------------------- +--------------------------------------- Iteration 1950( 2) --------------------------------------- +--------------------------------------- Iteration 1950( 3) --------------------------------------- +--------------------------------------- Iteration 1950( 4) --------------------------------------- +--------------------------------------- Iteration 1950( 5) --------------------------------------- +--------------------------------------- Iteration 1950( 6) --------------------------------------- +--------------------------------------- Iteration 1950( 7) --------------------------------------- +--------------------------------------- Iteration 1950( 8) --------------------------------------- +--------------------------------------- Iteration 1950( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 1951( 3) --------------------------------------- +--------------------------------------- Iteration 1951( 4) --------------------------------------- +--------------------------------------- Iteration 1951( 5) --------------------------------------- +--------------------------------------- Iteration 1951( 6) --------------------------------------- +--------------------------------------- Iteration 1951( 7) --------------------------------------- +--------------------------------------- Iteration 1951( 8) --------------------------------------- +--------------------------------------- Iteration 1951( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.86822 -4664.64770 -4587.06716 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Iteration 1953( 7) --------------------------------------- +--------------------------------------- Iteration 1953( 8) --------------------------------------- +--------------------------------------- Iteration 1953( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.22610 -4602.61367 -4618.42910 355.84594 371.99261 64.20368 + Hartree 3028.41449 3252.95453 3207.98072 249.73660 179.50160 -14.33934 + E(xc) -1796.66454 -1796.90124 -1797.11443 -0.46547 0.10344 0.17965 + Local -3753.42166 -4378.65597 -4315.52704 -601.09527 -535.84338 -45.20579 + n-local -423.62598 -409.69138 -405.78796 8.69088 9.39234 4.64990 + augment 215.95199 214.25042 214.01861 -0.34715 -1.94130 -0.77733 + Kinetic 7205.23395 7176.72129 7179.45989 2.62045 -34.61599 -13.73598 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1954( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.14498 -4573.46865 -4635.00215 371.63899 387.38364 80.18885 + Hartree 3035.35701 3263.10991 3205.88155 259.01471 177.47391 -6.11085 + E(xc) -1796.75714 -1797.14549 -1797.20173 -0.49186 0.02166 0.18416 + Local -3763.17177 -4415.11846 -4298.76801 -625.94199 -546.65909 -68.57623 + n-local -424.39054 -407.81510 -407.38880 9.24993 11.05147 5.08410 + augment 216.06506 214.16907 214.17016 -0.37593 -2.06292 -0.83936 + Kinetic 7206.50157 7175.95500 7180.99517 2.59444 -36.02071 -14.51137 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.23201 16.45910 19.45898 15.68828 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+--------------------------------------- Iteration 1955( 1) --------------------------------------- +--------------------------------------- Iteration 1955( 2) --------------------------------------- +--------------------------------------- Iteration 1955( 3) --------------------------------------- +--------------------------------------- Iteration 1955( 4) --------------------------------------- +--------------------------------------- Iteration 1955( 5) --------------------------------------- +--------------------------------------- Iteration 1955( 6) --------------------------------------- +--------------------------------------- Iteration 1955( 7) --------------------------------------- +--------------------------------------- Iteration 1955( 8) --------------------------------------- +--------------------------------------- Iteration 1955( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1956( 3) --------------------------------------- +--------------------------------------- Iteration 1956( 4) --------------------------------------- +--------------------------------------- Iteration 1956( 5) --------------------------------------- +--------------------------------------- Iteration 1956( 6) --------------------------------------- +--------------------------------------- Iteration 1956( 7) --------------------------------------- +--------------------------------------- Iteration 1956( 8) --------------------------------------- +--------------------------------------- Iteration 1956( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.25950 -4533.86281 -4663.53423 382.16117 414.89189 98.08661 + Hartree 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Iteration 1957( 5) --------------------------------------- +--------------------------------------- Iteration 1957( 6) --------------------------------------- +--------------------------------------- Iteration 1957( 7) --------------------------------------- +--------------------------------------- Iteration 1957( 8) --------------------------------------- +--------------------------------------- Iteration 1957( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.67399 -4527.93489 -4673.73205 377.02457 421.85048 98.57392 + Hartree 3053.41954 3272.37783 3204.72967 270.93083 174.65112 7.69628 + E(xc) -1796.66598 -1797.36547 -1797.08318 -0.46812 -0.17779 0.22012 + Local -3800.95129 -4463.19401 -4263.77014 -645.68807 -572.94733 -100.18675 + n-local -426.54370 -404.24225 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--------------------------------------- +--------------------------------------- Iteration 1958( 8) --------------------------------------- +--------------------------------------- Iteration 1958( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.84104 -4532.43713 -4680.74106 366.90213 421.27277 93.55309 + Hartree 3059.02128 3269.39094 3204.12581 270.91158 173.28162 9.29914 + E(xc) -1796.63006 -1797.31088 -1797.01132 -0.42303 -0.20810 0.25782 + Local -3819.87628 -4455.20214 -4257.03392 -637.22518 -570.78961 -97.76955 + n-local -426.12434 -404.48932 -412.14323 7.60815 15.09769 4.36935 + augment 216.25836 213.81228 214.77982 -0.22129 -2.25394 -0.78695 + Kinetic 7207.52874 7169.45103 7186.41936 4.32055 -37.32029 -13.56005 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1960( 2) --------------------------------------- +--------------------------------------- Iteration 1960( 3) --------------------------------------- +--------------------------------------- Iteration 1960( 4) --------------------------------------- +--------------------------------------- Iteration 1960( 5) --------------------------------------- +--------------------------------------- Iteration 1960( 6) --------------------------------------- +--------------------------------------- Iteration 1960( 7) --------------------------------------- +--------------------------------------- Iteration 1960( 8) --------------------------------------- +--------------------------------------- Iteration 1960( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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+--------------------------------------- Iteration 1961( 4) --------------------------------------- +--------------------------------------- Iteration 1961( 5) --------------------------------------- +--------------------------------------- Iteration 1961( 6) --------------------------------------- +--------------------------------------- Iteration 1961( 7) --------------------------------------- +--------------------------------------- Iteration 1961( 8) --------------------------------------- +--------------------------------------- Iteration 1961( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.13912 -4591.16281 -4685.85860 331.74046 365.79502 58.20648 + Hartree 3073.33801 3250.93545 3194.86001 269.02364 162.45307 8.28745 + E(xc) -1796.57254 -1796.91973 -1796.77904 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+--------------------------------------- Iteration 1962( 6) --------------------------------------- +--------------------------------------- Iteration 1962( 7) --------------------------------------- +--------------------------------------- Iteration 1962( 8) --------------------------------------- +--------------------------------------- Iteration 1962( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.31347 -4614.72952 -4684.24423 326.14693 332.12665 45.16497 + Hartree 3075.79785 3244.43327 3188.94358 269.44614 156.66673 6.27566 + E(xc) -1796.50609 -1796.73947 -1796.66659 -0.23245 -0.07311 0.41127 + Local -3897.98121 -4353.07907 -4237.75442 -600.22298 -473.85741 -53.83988 + n-local -421.44930 -409.69417 -412.25936 3.44815 9.90126 -0.28206 + augment 216.00377 213.75956 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--------------------------------------- +--------------------------------------- Iteration 1963( 8) --------------------------------------- +--------------------------------------- Iteration 1963( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.76426 -4634.59236 -4681.91683 326.00312 295.12842 33.51829 + Hartree 3076.30588 3238.94667 3182.07010 270.58561 150.44977 3.44933 + E(xc) -1796.39810 -1796.55377 -1796.53406 -0.21329 0.01353 0.40881 + Local -3904.68709 -4329.24627 -4232.26389 -601.28556 -434.49817 -40.99490 + n-local -421.10368 -410.81096 -411.91262 3.23388 7.45613 -0.93457 + augment 215.96597 213.76096 214.91393 0.09778 -1.45018 -0.06969 + Kinetic 7204.37422 7164.83752 7187.42052 7.00067 -26.10972 -3.03196 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-555.41234686 eV + + energy without entropy= -555.41234686 energy(sigma->0) = -555.41234686 +--------------------------------------- Iteration 1964( 1) --------------------------------------- +--------------------------------------- Iteration 1964( 2) --------------------------------------- +--------------------------------------- Iteration 1964( 3) --------------------------------------- +--------------------------------------- Iteration 1964( 4) --------------------------------------- +--------------------------------------- Iteration 1964( 5) --------------------------------------- +--------------------------------------- Iteration 1964( 6) --------------------------------------- +--------------------------------------- Iteration 1964( 7) --------------------------------------- +--------------------------------------- Iteration 1964( 8) --------------------------------------- +--------------------------------------- Iteration 1964( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.47591 -4648.65440 -4679.29222 331.76290 258.71462 23.88380 + Hartree 3074.64871 3234.76795 3174.74002 272.20872 144.45603 -0.05563 + E(xc) -1796.25612 -1796.37870 -1796.39028 -0.20752 0.10367 0.38747 + Local -3902.53237 -4312.11511 -4226.43160 -608.17015 -395.92025 -29.15843 + n-local -420.96572 -411.33623 -411.47594 3.44545 4.92695 -1.31034 + augment 215.94496 213.73473 214.85408 0.08030 -1.22099 0.05769 + Kinetic 7203.81855 7164.26651 7186.47737 6.80652 -23.34029 -0.63431 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 26.95492 1.05756 19.25423 5.92623 -12.28025 -6.82976 + in kB 47.66807 1.87023 34.04988 10.48016 -21.71684 -12.07800 + external pressure = 27.86 kB 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--------------------------------------- +--------------------------------------- Iteration 1965( 3) --------------------------------------- +--------------------------------------- Iteration 1965( 4) --------------------------------------- +--------------------------------------- Iteration 1965( 5) --------------------------------------- +--------------------------------------- Iteration 1965( 6) --------------------------------------- +--------------------------------------- Iteration 1965( 7) --------------------------------------- +--------------------------------------- Iteration 1965( 8) --------------------------------------- +--------------------------------------- Iteration 1965( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.47266 -4655.95705 -4676.89414 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Iteration 1967( 7) --------------------------------------- +--------------------------------------- Iteration 1967( 8) --------------------------------------- +--------------------------------------- Iteration 1967( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.16359 -4651.70606 -4674.14018 379.43869 191.28381 11.62892 + Hartree 3057.43878 3228.48461 3154.13354 273.15287 134.62262 -10.69097 + E(xc) -1795.75719 -1796.02059 -1795.95912 -0.28295 0.25514 0.25301 + Local -3847.13167 -4302.77833 -4207.76108 -651.76858 -325.79424 -8.11712 + n-local -423.10861 -409.94835 -410.46301 6.70169 0.18586 -0.38933 + augment 216.00944 213.48264 214.56379 -0.19960 -0.74324 0.28746 + Kinetic 7204.21630 7162.13226 7182.71335 3.57319 -17.52770 4.35326 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 1969( 2) --------------------------------------- +--------------------------------------- Iteration 1969( 3) --------------------------------------- +--------------------------------------- Iteration 1969( 4) --------------------------------------- +--------------------------------------- Iteration 1969( 5) --------------------------------------- +--------------------------------------- Iteration 1969( 6) --------------------------------------- +--------------------------------------- Iteration 1969( 7) --------------------------------------- +--------------------------------------- Iteration 1969( 8) --------------------------------------- +--------------------------------------- Iteration 1969( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.75636598 eV + + energy without entropy= -554.75636598 energy(sigma->0) = -554.75636598 +--------------------------------------- Iteration 1972( 1) --------------------------------------- +--------------------------------------- Iteration 1972( 2) --------------------------------------- +--------------------------------------- Iteration 1972( 3) --------------------------------------- +--------------------------------------- Iteration 1972( 4) --------------------------------------- +--------------------------------------- Iteration 1972( 5) --------------------------------------- +--------------------------------------- Iteration 1972( 6) --------------------------------------- +--------------------------------------- Iteration 1972( 7) --------------------------------------- +--------------------------------------- Iteration 1972( 8) --------------------------------------- +--------------------------------------- Iteration 1972( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.37366 -4586.80238 -4673.73544 462.59290 269.63380 53.16292 + Hartree 3024.35371 3229.52243 3143.49389 241.87771 157.30669 -8.29599 + E(xc) -1795.45677 -1796.15995 -1795.75048 -0.55195 -0.01737 0.02151 + Local -3719.55302 -4360.37797 -4196.56921 -690.42581 -419.28721 -48.15956 + n-local -427.86233 -403.35181 -409.96048 15.50158 5.61256 4.03529 + augment 216.43382 212.90157 214.19815 -0.93428 -1.07634 -0.00637 + Kinetic 7212.20798 7156.33828 7179.43157 -5.65359 -20.02728 1.36886 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.52254 8.84298 17.88081 22.40655 -7.85514 2.12666 + in kB 30.98749 15.63826 31.62107 39.62457 -13.89132 3.76086 + external pressure = 26.08 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.542902 0.295894 0.535269 + 4.63902 4.84724 2.97781 0.953257 1.440652 0.177816 + -4.83896 8.38446 6.80178 1.136663 -0.423876 -1.222115 + -0.29934 1.67064 2.76125 0.662397 0.738382 -1.544379 + 2.73983 2.40627 9.52588 -0.775847 2.468495 -0.424960 + -3.41876 7.99145 9.41117 1.059088 1.318217 -0.813656 + 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.96316 -4575.96646 -4672.66164 460.96102 295.06982 65.10050 + Hartree 3021.63659 3232.70285 3143.43355 234.26694 164.25979 -6.03655 + E(xc) -1795.44518 -1796.16531 -1795.76990 -0.52976 -0.07052 0.00264 + Local -3705.39021 -4373.38336 -4197.26255 -680.66915 -449.32620 -60.92832 + n-local -428.54513 -403.29203 -409.93177 15.57483 7.08986 4.78617 + augment 216.53574 212.87693 214.18617 -0.96512 -1.21853 -0.13542 + Kinetic 7213.71311 7155.19379 7179.13387 -6.46163 -21.69581 -0.53227 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.31458 8.73923 17.90055 22.17713 -5.89160 2.25675 + in kB 30.61974 15.45476 31.65598 39.21884 -10.41892 3.99091 + external pressure = 25.91 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1974( 2) --------------------------------------- +--------------------------------------- Iteration 1974( 3) --------------------------------------- +--------------------------------------- Iteration 1974( 4) --------------------------------------- +--------------------------------------- Iteration 1974( 5) --------------------------------------- +--------------------------------------- Iteration 1974( 6) --------------------------------------- +--------------------------------------- Iteration 1974( 7) --------------------------------------- +--------------------------------------- Iteration 1974( 8) --------------------------------------- +--------------------------------------- Iteration 1974( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5069.85811 -4567.51111 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+--------------------------------------- Iteration 1975( 5) --------------------------------------- +--------------------------------------- Iteration 1975( 6) --------------------------------------- +--------------------------------------- Iteration 1975( 7) --------------------------------------- +--------------------------------------- Iteration 1975( 8) --------------------------------------- +--------------------------------------- Iteration 1975( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.53083 -4561.15663 -4674.08281 431.54238 335.73037 84.25019 + Hartree 3020.31671 3244.34205 3139.04975 220.28747 175.88833 -3.50013 + E(xc) -1795.50138 -1796.17339 -1795.88629 -0.40269 -0.13720 -0.01237 + Local -3694.61687 -4399.58448 -4190.30870 -639.28023 -497.96609 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Iteration 1976( 7) --------------------------------------- +--------------------------------------- Iteration 1976( 8) --------------------------------------- +--------------------------------------- Iteration 1976( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5069.45761 -4556.45863 -4679.20339 405.09452 348.39651 89.88349 + Hartree 3021.38144 3252.77961 3133.79685 213.98780 179.99828 -3.77794 + E(xc) -1795.57572 -1796.19460 -1795.97303 -0.31155 -0.15241 -0.01648 + Local -3698.62490 -4413.32821 -4179.35465 -608.85203 -513.72944 -83.62205 + n-local -428.67589 -404.92818 -408.26755 11.36319 9.80448 6.35722 + augment 216.66149 212.96747 214.13047 -0.68606 -1.54125 -0.52501 + Kinetic 7216.23698 7154.97880 7178.27984 -4.22597 -25.82862 -6.52473 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.77775047 eV + + energy without entropy= -554.77775047 energy(sigma->0) = -554.77775047 +--------------------------------------- Iteration 1977( 1) --------------------------------------- +--------------------------------------- Iteration 1977( 2) --------------------------------------- +--------------------------------------- Iteration 1977( 3) --------------------------------------- +--------------------------------------- Iteration 1977( 4) --------------------------------------- +--------------------------------------- Iteration 1977( 5) --------------------------------------- +--------------------------------------- Iteration 1977( 6) --------------------------------------- +--------------------------------------- Iteration 1977( 7) --------------------------------------- +--------------------------------------- Iteration 1977( 8) --------------------------------------- +--------------------------------------- Iteration 1977( 9) --------------------------------------- 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1978( 2) --------------------------------------- +--------------------------------------- Iteration 1978( 3) --------------------------------------- +--------------------------------------- Iteration 1978( 4) --------------------------------------- +--------------------------------------- Iteration 1978( 5) --------------------------------------- +--------------------------------------- Iteration 1978( 6) --------------------------------------- +--------------------------------------- Iteration 1978( 7) --------------------------------------- +--------------------------------------- Iteration 1978( 8) --------------------------------------- +--------------------------------------- Iteration 1978( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.65605 -4549.66761 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1980( 7) --------------------------------------- +--------------------------------------- Iteration 1980( 8) --------------------------------------- +--------------------------------------- Iteration 1980( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.59751 -4542.88001 -4741.99966 266.61637 350.28741 78.01767 + Hartree 3028.71454 3296.45988 3101.20311 196.25722 189.07080 -12.43946 + E(xc) -1795.81454 -1796.13909 -1796.02130 0.14475 -0.12704 -0.00065 + Local -3760.46682 -4475.75494 -4084.85983 -467.13805 -526.44986 -60.31183 + n-local -423.74261 -407.82784 -409.38757 0.74324 9.12028 6.54225 + augment 216.16144 213.28819 214.10574 0.19590 -1.50531 -0.76993 + Kinetic 7211.56610 7161.66865 7177.68925 6.10896 -25.53948 -10.70643 + Fock 0.00000 0.00000 0.00000 0.00000 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Iteration 1982( 2) --------------------------------------- +--------------------------------------- Iteration 1982( 3) --------------------------------------- +--------------------------------------- Iteration 1982( 4) --------------------------------------- +--------------------------------------- Iteration 1982( 5) --------------------------------------- +--------------------------------------- Iteration 1982( 6) --------------------------------------- +--------------------------------------- Iteration 1982( 7) --------------------------------------- +--------------------------------------- Iteration 1982( 8) --------------------------------------- +--------------------------------------- Iteration 1982( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.05786 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--------------------------------------- +--------------------------------------- Iteration 1983( 5) --------------------------------------- +--------------------------------------- Iteration 1983( 6) --------------------------------------- +--------------------------------------- Iteration 1983( 7) --------------------------------------- +--------------------------------------- Iteration 1983( 8) --------------------------------------- +--------------------------------------- Iteration 1983( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.70015 -4530.40504 -4795.52654 201.52710 332.13747 51.12860 + Hartree 3023.34087 3326.86090 3088.51385 185.68430 199.17364 -17.10803 + E(xc) -1795.66537 -1795.88082 -1795.61598 0.35816 -0.03764 0.05960 + Local -3794.64661 -4523.31242 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Iteration 1984( 6) --------------------------------------- +--------------------------------------- Iteration 1984( 7) --------------------------------------- +--------------------------------------- Iteration 1984( 8) --------------------------------------- +--------------------------------------- Iteration 1984( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.54719 -4526.21315 -4801.37820 196.63633 328.87383 44.06975 + Hartree 3018.18855 3335.26366 3089.04945 180.11979 204.33229 -18.00531 + E(xc) -1795.57736 -1795.81521 -1795.50725 0.35356 0.00390 0.06406 + Local -3791.74643 -4537.42140 -4017.19320 -388.44745 -526.11512 -23.64647 + n-local -419.22590 -409.17993 -413.14613 -4.22165 6.01273 4.27825 + augment 215.30984 213.73421 214.10571 0.58016 -1.16777 -0.61346 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.20194278 eV + + energy without entropy= -554.20194278 energy(sigma->0) = -554.20194278 +--------------------------------------- Iteration 1985( 1) --------------------------------------- +--------------------------------------- Iteration 1985( 2) --------------------------------------- +--------------------------------------- Iteration 1985( 3) --------------------------------------- +--------------------------------------- Iteration 1985( 4) --------------------------------------- +--------------------------------------- Iteration 1985( 5) --------------------------------------- +--------------------------------------- Iteration 1985( 6) --------------------------------------- +--------------------------------------- Iteration 1985( 7) --------------------------------------- +--------------------------------------- Iteration 1985( 8) --------------------------------------- +--------------------------------------- Iteration 1985( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.23597 -4522.16057 -4798.57671 200.40408 328.09518 38.46067 + Hartree 3011.70529 3343.02298 3091.65726 173.26618 209.95739 -19.14574 + E(xc) -1795.49932 -1795.79429 -1795.46380 0.30586 0.04574 0.05447 + Local -3780.62294 -4550.62586 -4022.14329 -384.10796 -532.11066 -17.46285 + n-local -419.32003 -409.25449 -413.05823 -3.14002 5.25985 4.23613 + augment 215.20529 213.86836 214.05192 0.48293 -1.09109 -0.58046 + Kinetic 7197.43036 7174.40076 7175.33043 8.56734 -20.91534 -8.61903 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1986( 1) --------------------------------------- +--------------------------------------- Iteration 1986( 2) --------------------------------------- +--------------------------------------- Iteration 1986( 3) --------------------------------------- +--------------------------------------- Iteration 1986( 4) --------------------------------------- +--------------------------------------- Iteration 1986( 5) --------------------------------------- +--------------------------------------- Iteration 1986( 6) --------------------------------------- +--------------------------------------- Iteration 1986( 7) --------------------------------------- +--------------------------------------- Iteration 1986( 8) --------------------------------------- +--------------------------------------- Iteration 1986( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 1987( 3) --------------------------------------- +--------------------------------------- Iteration 1987( 4) --------------------------------------- +--------------------------------------- Iteration 1987( 5) --------------------------------------- +--------------------------------------- Iteration 1987( 6) --------------------------------------- +--------------------------------------- Iteration 1987( 7) --------------------------------------- +--------------------------------------- Iteration 1987( 8) --------------------------------------- +--------------------------------------- Iteration 1987( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.62793 -4513.80542 -4770.72059 230.35460 333.08221 30.82620 + Hartree 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Iteration 1988( 5) --------------------------------------- +--------------------------------------- Iteration 1988( 6) --------------------------------------- +--------------------------------------- Iteration 1988( 7) --------------------------------------- +--------------------------------------- Iteration 1988( 8) --------------------------------------- +--------------------------------------- Iteration 1988( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.45223 -4508.76603 -4751.01882 253.43535 337.62420 28.45274 + Hartree 2987.92352 3365.21626 3104.88589 151.64373 223.58057 -25.27862 + E(xc) -1795.50392 -1796.04362 -1795.77800 -0.02701 0.13633 -0.02359 + Local -3711.64187 -4589.29216 -4077.61195 -405.75749 -556.41041 -1.36401 + n-local -422.48502 -409.26450 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--------------------------------------- +--------------------------------------- Iteration 1989( 8) --------------------------------------- +--------------------------------------- Iteration 1989( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.75226 -4502.54202 -4731.86856 278.84671 342.54686 27.16697 + Hartree 2979.84897 3372.29293 3108.16162 147.10662 225.74221 -27.30992 + E(xc) -1795.57784 -1796.16865 -1795.94426 -0.15465 0.15834 -0.04828 + Local -3683.66143 -4603.07575 -4098.04021 -422.62277 -563.18437 2.29848 + n-local -423.60547 -409.21659 -408.56985 7.52047 4.15373 5.27792 + augment 215.44849 214.42737 213.75556 -0.45901 -1.05484 -0.58819 + Kinetic 7196.13030 7183.29494 7171.33651 -3.40326 -21.70038 -8.23893 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.18703064 eV + + energy without entropy= -554.18703064 energy(sigma->0) = -554.18703064 +--------------------------------------- Iteration 1990( 1) --------------------------------------- +--------------------------------------- Iteration 1990( 2) --------------------------------------- +--------------------------------------- Iteration 1990( 3) --------------------------------------- +--------------------------------------- Iteration 1990( 4) --------------------------------------- +--------------------------------------- Iteration 1990( 5) --------------------------------------- +--------------------------------------- Iteration 1990( 6) --------------------------------------- +--------------------------------------- Iteration 1990( 7) --------------------------------------- +--------------------------------------- Iteration 1990( 8) --------------------------------------- +--------------------------------------- Iteration 1990( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.20899 -4494.96232 -4715.78771 303.80553 347.36100 27.04956 + Hartree 2972.43961 3378.48290 3109.64704 144.92536 226.66894 -28.59389 + E(xc) -1795.64023 -1796.26031 -1796.07322 -0.26224 0.18324 -0.06736 + Local -3656.26127 -4616.89526 -4113.97327 -441.75609 -568.42552 4.08569 + n-local -424.81316 -409.58069 -407.72742 10.18614 4.14174 5.50421 + augment 215.60698 214.54638 213.75090 -0.72748 -1.11619 -0.60244 + Kinetic 7196.99963 7184.08545 7170.47168 -7.03216 -22.80723 -8.67395 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.89538 16.18897 17.08081 9.13906 -13.99402 -1.29819 + in kB 26.34154 28.62917 30.20632 16.16184 -24.74753 -2.29576 + external pressure = 28.39 kB 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1991( 2) --------------------------------------- +--------------------------------------- Iteration 1991( 3) --------------------------------------- +--------------------------------------- Iteration 1991( 4) --------------------------------------- +--------------------------------------- Iteration 1991( 5) --------------------------------------- +--------------------------------------- Iteration 1991( 6) --------------------------------------- +--------------------------------------- Iteration 1991( 7) --------------------------------------- +--------------------------------------- Iteration 1991( 8) --------------------------------------- +--------------------------------------- Iteration 1991( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.73460 -4486.44049 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--------------------------------------- +--------------------------------------- Iteration 1992( 5) --------------------------------------- +--------------------------------------- Iteration 1992( 6) --------------------------------------- +--------------------------------------- Iteration 1992( 7) --------------------------------------- +--------------------------------------- Iteration 1992( 8) --------------------------------------- +--------------------------------------- Iteration 1992( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.10328 -4477.89459 -4697.60993 340.63077 357.13375 29.42280 + Hartree 2962.19184 3385.00716 3106.35732 146.38280 226.04106 -28.07911 + E(xc) -1795.61237 -1796.26915 -1796.13587 -0.37528 0.23717 -0.08660 + Local -3610.35489 -4639.03013 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Iteration 1993( 6) --------------------------------------- +--------------------------------------- Iteration 1993( 7) --------------------------------------- +--------------------------------------- Iteration 1993( 8) --------------------------------------- +--------------------------------------- Iteration 1993( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.67606 -4470.65384 -4696.27276 348.09924 363.28808 30.39957 + Hartree 2960.55662 3383.81661 3101.96948 148.17933 225.40278 -26.61533 + E(xc) -1795.51455 -1796.20248 -1796.07481 -0.37969 0.25593 -0.08709 + Local -3595.88714 -4643.53963 -4123.50720 -483.32395 -580.59348 -0.77008 + n-local -428.26464 -410.13977 -407.26760 14.10187 4.44957 5.62270 + augment 216.09959 214.73924 213.88179 -1.28026 -1.41803 -0.61415 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.88982255 eV + + energy without entropy= -554.88982255 energy(sigma->0) = -554.88982255 +--------------------------------------- Iteration 1994( 1) --------------------------------------- +--------------------------------------- Iteration 1994( 2) --------------------------------------- +--------------------------------------- Iteration 1994( 3) --------------------------------------- +--------------------------------------- Iteration 1994( 4) --------------------------------------- +--------------------------------------- Iteration 1994( 5) --------------------------------------- +--------------------------------------- Iteration 1994( 6) --------------------------------------- +--------------------------------------- Iteration 1994( 7) --------------------------------------- +--------------------------------------- Iteration 1994( 8) --------------------------------------- +--------------------------------------- Iteration 1994( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.45293 -4466.30277 -4700.29405 347.13392 371.32084 30.05593 + Hartree 2961.69690 3379.04942 3096.26229 149.16263 225.34233 -24.86447 + E(xc) -1795.38659 -1796.11737 -1795.96879 -0.35903 0.26480 -0.08235 + Local -3589.84111 -4641.14056 -4114.03243 -483.08763 -587.38223 -2.48224 + n-local -429.06321 -409.71209 -407.34118 14.05657 4.87382 5.47234 + augment 216.18882 214.70144 213.91377 -1.36709 -1.54064 -0.59457 + Kinetic 7198.62475 7180.66801 7168.41265 -17.20081 -29.44944 -9.58820 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 1995( 1) --------------------------------------- +--------------------------------------- Iteration 1995( 2) --------------------------------------- +--------------------------------------- Iteration 1995( 3) --------------------------------------- +--------------------------------------- Iteration 1995( 4) --------------------------------------- +--------------------------------------- Iteration 1995( 5) --------------------------------------- +--------------------------------------- Iteration 1995( 6) --------------------------------------- +--------------------------------------- Iteration 1995( 7) --------------------------------------- +--------------------------------------- Iteration 1995( 8) --------------------------------------- +--------------------------------------- Iteration 1995( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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1996( 3) --------------------------------------- +--------------------------------------- Iteration 1996( 4) --------------------------------------- +--------------------------------------- Iteration 1996( 5) --------------------------------------- +--------------------------------------- Iteration 1996( 6) --------------------------------------- +--------------------------------------- Iteration 1996( 7) --------------------------------------- +--------------------------------------- Iteration 1996( 8) --------------------------------------- +--------------------------------------- Iteration 1996( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.97456 -4473.02516 -4724.02720 322.97049 397.03797 24.36796 + Hartree 2970.92428 3358.89613 3082.11277 144.51071 229.48719 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--------------------------------------- +--------------------------------------- Iteration 1998( 8) --------------------------------------- +--------------------------------------- Iteration 1998( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.21389 -4507.60854 -4761.22820 280.78927 440.08688 14.52014 + Hartree 2984.99306 3326.87164 3065.80477 128.41765 241.21607 -17.42110 + E(xc) -1794.47587 -1795.14386 -1794.76822 -0.21370 0.17444 -0.02187 + Local -3651.92381 -4541.58419 -4028.90026 -399.59138 -665.48498 2.27852 + n-local -427.81459 -408.68090 -410.41063 11.18115 8.88386 3.59070 + augment 215.90875 214.34284 213.82092 -1.38256 -2.10836 -0.39409 + Kinetic 7193.60219 7174.92048 7165.88137 -18.32985 -37.16291 -7.32963 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2000( 3) --------------------------------------- +--------------------------------------- Iteration 2000( 4) --------------------------------------- +--------------------------------------- Iteration 2000( 5) --------------------------------------- +--------------------------------------- Iteration 2000( 6) --------------------------------------- +--------------------------------------- Iteration 2000( 7) --------------------------------------- +--------------------------------------- Iteration 2000( 8) --------------------------------------- +--------------------------------------- Iteration 2000( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.10787 -4565.41555 -4792.84544 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+--------------------------------------- Iteration 2001( 5) --------------------------------------- +--------------------------------------- Iteration 2001( 6) --------------------------------------- +--------------------------------------- Iteration 2001( 7) --------------------------------------- +--------------------------------------- Iteration 2001( 8) --------------------------------------- +--------------------------------------- Iteration 2001( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.62624 -4599.16492 -4800.72063 222.38908 517.67672 2.02509 + Hartree 3013.84528 3268.15462 3043.95506 94.00457 265.70843 -15.75355 + E(xc) -1793.18327 -1793.65352 -1793.26563 -0.23244 0.03705 -0.00468 + Local -3745.26395 -4392.39305 -3970.50070 -309.43417 -761.77011 11.18975 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Iteration 2002( 7) --------------------------------------- +--------------------------------------- Iteration 2002( 8) --------------------------------------- +--------------------------------------- Iteration 2002( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.78734 -4633.93400 -4802.44741 211.00914 537.75791 -0.63745 + Hartree 3026.22840 3248.78292 3038.75419 84.71324 272.68598 -17.54698 + E(xc) -1792.77935 -1793.25477 -1792.89988 -0.26960 0.01070 -0.02107 + Local -3777.98970 -4339.07740 -3963.05544 -289.09019 -787.52693 15.68238 + n-local -425.59598 -412.67950 -411.97395 10.53985 14.00572 3.03456 + augment 215.30204 214.12834 213.31910 -1.18395 -2.59165 -0.28941 + Kinetic 7185.29419 7169.33328 7157.06517 -15.24286 -43.73480 -6.00480 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.45095785 eV + + energy without entropy= -554.45095785 energy(sigma->0) = -554.45095785 +--------------------------------------- Iteration 2003( 1) --------------------------------------- +--------------------------------------- Iteration 2003( 2) --------------------------------------- +--------------------------------------- Iteration 2003( 3) --------------------------------------- +--------------------------------------- Iteration 2003( 4) --------------------------------------- +--------------------------------------- Iteration 2003( 5) --------------------------------------- +--------------------------------------- Iteration 2003( 6) --------------------------------------- +--------------------------------------- Iteration 2003( 7) --------------------------------------- +--------------------------------------- Iteration 2003( 8) --------------------------------------- +--------------------------------------- Iteration 2003( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.52448 -4668.35870 -4798.88379 204.56974 551.61780 -2.69610 + Hartree 3039.68022 3230.67582 3034.68439 78.24517 278.08013 -20.41491 + E(xc) -1792.45788 -1792.97051 -1792.65491 -0.30876 -0.00067 -0.04284 + Local -3810.63156 -4287.45711 -3961.45865 -276.36634 -805.98362 20.91274 + n-local -425.79024 -413.11552 -410.76533 10.87539 14.55080 3.17074 + augment 215.18424 214.06123 213.15071 -1.13885 -2.63830 -0.29787 + Kinetic 7184.32781 7168.91565 7155.21245 -14.25669 -44.66786 -6.02942 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 2.56092 8.52368 -3.94232 1.61965 -9.04172 -5.39766 + in kB 4.52882 15.07358 -6.97175 2.86425 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+--------------------------------------- Iteration 2004( 2) --------------------------------------- +--------------------------------------- Iteration 2004( 3) --------------------------------------- +--------------------------------------- Iteration 2004( 4) --------------------------------------- +--------------------------------------- Iteration 2004( 5) --------------------------------------- +--------------------------------------- Iteration 2004( 6) --------------------------------------- +--------------------------------------- Iteration 2004( 7) --------------------------------------- +--------------------------------------- Iteration 2004( 8) --------------------------------------- +--------------------------------------- Iteration 2004( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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2005( 4) --------------------------------------- +--------------------------------------- Iteration 2005( 5) --------------------------------------- +--------------------------------------- Iteration 2005( 6) --------------------------------------- +--------------------------------------- Iteration 2005( 7) --------------------------------------- +--------------------------------------- Iteration 2005( 8) --------------------------------------- +--------------------------------------- Iteration 2005( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.97162 -4731.69468 -4782.22326 205.75697 556.00274 -5.20647 + Hartree 3066.90200 3200.63397 3029.90207 75.84143 282.65268 -27.17962 + E(xc) -1792.14610 -1792.74359 -1792.51262 -0.35899 0.02226 -0.07461 + Local -3873.60427 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Iteration 2006( 6) --------------------------------------- +--------------------------------------- Iteration 2006( 7) --------------------------------------- +--------------------------------------- Iteration 2006( 8) --------------------------------------- +--------------------------------------- Iteration 2006( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.33984 -4758.48125 -4772.27044 212.43184 545.75732 -5.39425 + Hartree 3078.76021 3189.73886 3029.48932 79.75960 281.39929 -29.77800 + E(xc) -1792.15445 -1792.75108 -1792.57182 -0.36386 0.05499 -0.07565 + Local -3901.90188 -4160.02955 -3978.61824 -286.31850 -804.60443 34.35162 + n-local -426.38837 -414.66387 -407.75175 11.55175 13.41911 3.63154 + augment 215.01371 213.96989 212.81306 -1.07336 -2.57846 -0.34323 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.60997503 eV + + energy without entropy= -553.60997503 energy(sigma->0) = -553.60997503 +--------------------------------------- Iteration 2007( 1) --------------------------------------- +--------------------------------------- Iteration 2007( 2) --------------------------------------- +--------------------------------------- Iteration 2007( 3) --------------------------------------- +--------------------------------------- Iteration 2007( 4) --------------------------------------- +--------------------------------------- Iteration 2007( 5) --------------------------------------- +--------------------------------------- Iteration 2007( 6) --------------------------------------- +--------------------------------------- Iteration 2007( 7) --------------------------------------- +--------------------------------------- Iteration 2007( 8) --------------------------------------- +--------------------------------------- Iteration 2007( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.92238 -4780.24156 -4762.77317 222.37840 528.01880 -4.42745 + Hartree 3088.43986 3182.08556 3030.82098 86.32901 277.70880 -31.13828 + E(xc) -1792.26033 -1792.80928 -1792.69133 -0.35820 0.09790 -0.06534 + Local -3926.47618 -4132.22292 -3988.34018 -302.93771 -784.68885 35.17056 + n-local -425.97536 -415.53916 -407.13028 11.81587 12.32042 3.67887 + augment 215.04079 214.03514 212.84286 -1.08902 -2.50085 -0.36344 + Kinetic 7184.61672 7169.88456 7153.29664 -12.26068 -43.98700 -6.83674 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 3.23592 1.96515 2.79832 3.87766 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1) --------------------------------------- +--------------------------------------- Iteration 2008( 2) --------------------------------------- +--------------------------------------- Iteration 2008( 3) --------------------------------------- +--------------------------------------- Iteration 2008( 4) --------------------------------------- +--------------------------------------- Iteration 2008( 5) --------------------------------------- +--------------------------------------- Iteration 2008( 6) --------------------------------------- +--------------------------------------- Iteration 2008( 7) --------------------------------------- +--------------------------------------- Iteration 2008( 8) --------------------------------------- +--------------------------------------- Iteration 2008( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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drift: -0.155229 0.217279 0.050261 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.55451008 eV + + energy without entropy= -554.55451008 energy(sigma->0) = -554.55451008 +--------------------------------------- Iteration 2011( 1) --------------------------------------- +--------------------------------------- Iteration 2011( 2) --------------------------------------- +--------------------------------------- Iteration 2011( 3) --------------------------------------- +--------------------------------------- Iteration 2011( 4) --------------------------------------- +--------------------------------------- Iteration 2011( 5) --------------------------------------- +--------------------------------------- Iteration 2011( 6) --------------------------------------- +--------------------------------------- Iteration 2011( 7) --------------------------------------- +--------------------------------------- Iteration 2011( 8) --------------------------------------- +--------------------------------------- Iteration 2011( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4861.72360 -4785.70443 -4737.84567 283.61426 423.49451 21.13285 + Hartree 3106.10098 3183.08446 3061.38298 123.52073 244.47105 -20.12778 + E(xc) -1793.73803 -1793.93954 -1793.92035 -0.30943 0.24517 0.06144 + Local -3976.84445 -4130.02978 -4044.42022 -398.90039 -653.81770 0.26448 + n-local -423.46702 -417.99410 -409.29648 12.68774 7.46295 3.25654 + augment 215.49668 214.42779 213.65322 -1.37316 -2.11901 -0.52817 + Kinetic 7190.14400 7170.05025 7162.96769 -16.42039 -39.12170 -9.80954 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2013( 3) --------------------------------------- +--------------------------------------- Iteration 2013( 4) --------------------------------------- +--------------------------------------- Iteration 2013( 5) --------------------------------------- +--------------------------------------- Iteration 2013( 6) --------------------------------------- +--------------------------------------- Iteration 2013( 7) --------------------------------------- +--------------------------------------- Iteration 2013( 8) --------------------------------------- +--------------------------------------- Iteration 2013( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.41749 -4731.56727 -4737.83805 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+--------------------------------------- Iteration 2014( 5) --------------------------------------- +--------------------------------------- Iteration 2014( 6) --------------------------------------- +--------------------------------------- Iteration 2014( 7) --------------------------------------- +--------------------------------------- Iteration 2014( 8) --------------------------------------- +--------------------------------------- Iteration 2014( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4869.67595 -4695.31107 -4741.24132 330.86222 376.65601 69.26019 + Hartree 3108.61704 3210.68456 3100.29905 143.70054 216.11633 0.76897 + E(xc) -1795.76039 -1795.96467 -1795.63909 -0.29670 0.22567 0.12481 + Local -3972.57940 -4240.82893 -4086.13036 -462.21490 -579.19424 -66.07027 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--------------------------------------- +--------------------------------------- Iteration 2015( 8) --------------------------------------- +--------------------------------------- Iteration 2015( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4876.61046 -4656.81825 -4746.43913 342.32893 374.22203 88.69037 + Hartree 3108.56353 3223.47757 3110.64050 146.29534 208.38103 8.64747 + E(xc) -1796.39778 -1796.62800 -1796.19756 -0.30138 0.18396 0.12481 + Local -3966.35819 -4289.22554 -4093.50550 -475.04387 -567.82943 -92.19042 + n-local -420.82602 -409.97595 -413.99769 14.52165 7.49388 4.66980 + augment 216.02293 214.18961 214.86254 -1.72331 -2.06652 -0.90786 + Kinetic 7202.25587 7170.46364 7183.44384 -21.85404 -38.32429 -16.45433 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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eV + + energy without entropy= -554.42727209 energy(sigma->0) = -554.42727209 +--------------------------------------- Iteration 2016( 1) --------------------------------------- +--------------------------------------- Iteration 2016( 2) --------------------------------------- +--------------------------------------- Iteration 2016( 3) --------------------------------------- +--------------------------------------- Iteration 2016( 4) --------------------------------------- +--------------------------------------- Iteration 2016( 5) --------------------------------------- +--------------------------------------- Iteration 2016( 6) --------------------------------------- +--------------------------------------- Iteration 2016( 7) --------------------------------------- +--------------------------------------- Iteration 2016( 8) --------------------------------------- +--------------------------------------- Iteration 2016( 9) --------------------------------------- + FORCE on cell 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2017( 2) --------------------------------------- +--------------------------------------- Iteration 2017( 3) --------------------------------------- +--------------------------------------- Iteration 2017( 4) --------------------------------------- +--------------------------------------- Iteration 2017( 5) --------------------------------------- +--------------------------------------- Iteration 2017( 6) --------------------------------------- +--------------------------------------- Iteration 2017( 7) --------------------------------------- +--------------------------------------- Iteration 2017( 8) --------------------------------------- +--------------------------------------- Iteration 2017( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.06027 -4582.75592 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--------------------------------------- +--------------------------------------- Iteration 2018( 5) --------------------------------------- +--------------------------------------- Iteration 2018( 6) --------------------------------------- +--------------------------------------- Iteration 2018( 7) --------------------------------------- +--------------------------------------- Iteration 2018( 8) --------------------------------------- +--------------------------------------- Iteration 2018( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.16058 -4550.30738 -4762.66961 350.34670 387.20504 141.70779 + Hartree 3105.80546 3266.87652 3126.11580 139.20541 187.41779 29.76844 + E(xc) -1797.63565 -1797.90935 -1797.38093 -0.33244 -0.00764 0.08810 + Local -3938.51135 -4433.40326 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Iteration 2019( 6) --------------------------------------- +--------------------------------------- Iteration 2019( 7) --------------------------------------- +--------------------------------------- Iteration 2019( 8) --------------------------------------- +--------------------------------------- Iteration 2019( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.85054 -4522.15212 -4763.82847 341.39889 388.73233 153.80202 + Hartree 3104.76214 3280.98592 3128.00293 132.59413 179.46098 34.01402 + E(xc) -1797.84757 -1798.15504 -1797.65133 -0.33872 -0.05817 0.06793 + Local -3927.77204 -4474.78204 -4097.91017 -459.41011 -546.15298 -178.57777 + n-local -421.94738 -405.39455 -415.62966 14.95250 12.21646 7.35507 + augment 216.36869 213.98659 215.49298 -1.58214 -2.32227 -1.29056 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.07709537 eV + + energy without entropy= -555.07709537 energy(sigma->0) = -555.07709537 +--------------------------------------- Iteration 2020( 1) --------------------------------------- +--------------------------------------- Iteration 2020( 2) --------------------------------------- +--------------------------------------- Iteration 2020( 3) --------------------------------------- +--------------------------------------- Iteration 2020( 4) --------------------------------------- +--------------------------------------- Iteration 2020( 5) --------------------------------------- +--------------------------------------- Iteration 2020( 6) --------------------------------------- +--------------------------------------- Iteration 2020( 7) --------------------------------------- +--------------------------------------- Iteration 2020( 8) --------------------------------------- +--------------------------------------- Iteration 2020( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.69345 -4498.97151 -4761.25759 325.73495 385.06867 161.70869 + Hartree 3103.98191 3293.82013 3129.65291 124.46419 170.41988 35.94201 + E(xc) -1798.00435 -1798.36948 -1797.90180 -0.33791 -0.09055 0.04515 + Local -3917.25183 -4510.28551 -4101.95598 -436.74595 -532.55838 -187.74211 + n-local -422.47129 -404.32508 -414.80706 14.25216 12.66389 7.99783 + augment 216.38187 213.91908 215.46252 -1.42573 -2.34977 -1.34562 + Kinetic 7211.57000 7169.59537 7197.28074 -16.18715 -40.97929 -23.92667 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 2021( 1) --------------------------------------- +--------------------------------------- Iteration 2021( 2) --------------------------------------- +--------------------------------------- Iteration 2021( 3) --------------------------------------- +--------------------------------------- Iteration 2021( 4) --------------------------------------- +--------------------------------------- Iteration 2021( 5) --------------------------------------- +--------------------------------------- Iteration 2021( 6) --------------------------------------- +--------------------------------------- Iteration 2021( 7) --------------------------------------- +--------------------------------------- Iteration 2021( 8) --------------------------------------- +--------------------------------------- Iteration 2021( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2024( 7) --------------------------------------- +--------------------------------------- Iteration 2024( 8) --------------------------------------- +--------------------------------------- Iteration 2024( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.32831 -4471.71154 -4728.12690 200.00392 322.95063 151.61439 + Hartree 3098.40339 3322.70817 3134.13006 83.73413 130.39674 21.58162 + E(xc) -1798.03911 -1798.57829 -1798.37816 -0.20709 -0.07836 -0.02447 + Local -3884.26923 -4568.83055 -4136.04845 -279.98996 -432.62557 -162.69391 + n-local -423.71947 -402.36549 -408.75510 7.76385 11.56207 9.44392 + augment 216.14044 213.56564 214.90315 -0.50217 -2.19714 -1.35023 + Kinetic 7213.11538 7171.17128 7198.04588 -2.85824 -39.11402 -23.81987 + Fock 0.00000 0.00000 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Iteration 2027( 4) --------------------------------------- +--------------------------------------- Iteration 2027( 5) --------------------------------------- +--------------------------------------- Iteration 2027( 6) --------------------------------------- +--------------------------------------- Iteration 2027( 7) --------------------------------------- +--------------------------------------- Iteration 2027( 8) --------------------------------------- +--------------------------------------- Iteration 2027( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.92957 -4503.28965 -4733.26362 76.84481 274.11251 110.59585 + Hartree 3085.27240 3327.20903 3117.85119 52.39686 115.00191 -1.83759 + E(xc) -1797.25797 -1797.49505 -1797.57198 -0.00444 -0.01701 0.02697 + Local 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Iteration 2028( 6) --------------------------------------- +--------------------------------------- Iteration 2028( 7) --------------------------------------- +--------------------------------------- Iteration 2028( 8) --------------------------------------- +--------------------------------------- Iteration 2028( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4937.75600 -4511.28229 -4747.14413 42.99026 266.55321 93.06433 + Hartree 3080.49981 3329.85992 3107.38850 43.01046 114.25187 -10.84399 + E(xc) -1797.00942 -1797.12741 -1797.25738 0.05323 -0.01548 0.06545 + Local -3878.09905 -4542.72687 -4090.16184 -93.86215 -365.33819 -75.18541 + n-local -420.43896 -408.04394 -408.22993 -0.92386 8.93497 7.46967 + augment 215.65829 213.51128 214.68063 0.38040 -1.91617 -1.10867 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.13756694 eV + + energy without entropy= -555.13756694 energy(sigma->0) = -555.13756694 +--------------------------------------- Iteration 2029( 1) --------------------------------------- +--------------------------------------- Iteration 2029( 2) --------------------------------------- +--------------------------------------- Iteration 2029( 3) --------------------------------------- +--------------------------------------- Iteration 2029( 4) --------------------------------------- +--------------------------------------- Iteration 2029( 5) --------------------------------------- +--------------------------------------- Iteration 2029( 6) --------------------------------------- +--------------------------------------- Iteration 2029( 7) --------------------------------------- +--------------------------------------- Iteration 2029( 8) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 2030( 2) --------------------------------------- +--------------------------------------- Iteration 2030( 3) --------------------------------------- +--------------------------------------- Iteration 2030( 4) --------------------------------------- +--------------------------------------- Iteration 2030( 5) --------------------------------------- +--------------------------------------- Iteration 2030( 6) --------------------------------------- +--------------------------------------- Iteration 2030( 7) --------------------------------------- +--------------------------------------- Iteration 2030( 8) --------------------------------------- +--------------------------------------- Iteration 2030( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2031( 3) --------------------------------------- +--------------------------------------- Iteration 2031( 4) --------------------------------------- +--------------------------------------- Iteration 2031( 5) --------------------------------------- +--------------------------------------- Iteration 2031( 6) --------------------------------------- +--------------------------------------- Iteration 2031( 7) --------------------------------------- +--------------------------------------- Iteration 2031( 8) --------------------------------------- +--------------------------------------- Iteration 2031( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.54439 -4506.74761 -4817.28246 -1.04638 267.21180 41.10804 + Hartree 3069.29211 3345.91469 3065.79310 22.28064 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--------------------------------------- +--------------------------------------- Iteration 2032( 6) --------------------------------------- +--------------------------------------- Iteration 2032( 7) --------------------------------------- +--------------------------------------- Iteration 2032( 8) --------------------------------------- +--------------------------------------- Iteration 2032( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.78647 -4496.39148 -4846.09357 7.52296 269.88563 27.58343 + Hartree 3066.42863 3353.08024 3050.33321 18.98159 118.79854 -50.86485 + E(xc) -1796.18950 -1796.08752 -1796.25067 0.00082 -0.07697 0.16822 + Local -3891.02638 -4580.30442 -3938.70894 -34.30410 -373.73175 27.65824 + n-local -416.73833 -409.12777 -410.73560 -0.79684 9.65449 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--------------------------------------- +--------------------------------------- Iteration 2033( 8) --------------------------------------- +--------------------------------------- Iteration 2033( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.02103 -4482.56815 -4875.21903 27.08006 271.18652 16.88580 + Hartree 3063.96437 3360.65704 3035.28434 18.07321 118.61521 -59.96068 + E(xc) -1795.94755 -1795.83731 -1795.99690 -0.09918 -0.08534 0.16662 + Local -3891.97753 -4600.71714 -3895.80407 -50.35538 -374.80531 47.54978 + n-local -416.66000 -409.22814 -411.89143 1.36525 9.76200 4.85977 + augment 215.11939 213.13633 214.72052 0.28792 -1.82686 -0.83368 + Kinetic 7195.63936 7159.61228 7193.53658 7.14181 -32.59760 -15.30520 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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without entropy= -555.29931938 energy(sigma->0) = -555.29931938 +--------------------------------------- Iteration 2034( 1) --------------------------------------- +--------------------------------------- Iteration 2034( 2) --------------------------------------- +--------------------------------------- Iteration 2034( 3) --------------------------------------- +--------------------------------------- Iteration 2034( 4) --------------------------------------- +--------------------------------------- Iteration 2034( 5) --------------------------------------- +--------------------------------------- Iteration 2034( 6) --------------------------------------- +--------------------------------------- Iteration 2034( 7) --------------------------------------- +--------------------------------------- Iteration 2034( 8) --------------------------------------- +--------------------------------------- Iteration 2034( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. 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--------------------------------------- +--------------------------------------- Iteration 2035( 3) --------------------------------------- +--------------------------------------- Iteration 2035( 4) --------------------------------------- +--------------------------------------- Iteration 2035( 5) --------------------------------------- +--------------------------------------- Iteration 2035( 6) --------------------------------------- +--------------------------------------- Iteration 2035( 7) --------------------------------------- +--------------------------------------- Iteration 2035( 8) --------------------------------------- +--------------------------------------- Iteration 2035( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.64804 -4444.90382 -4928.24459 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--------------------------------------- +--------------------------------------- Iteration 2037( 8) --------------------------------------- +--------------------------------------- Iteration 2037( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.31287 -4396.01207 -4966.00161 154.34986 249.96301 6.56169 + Hartree 3055.98925 3394.11240 2991.40703 36.30701 107.70096 -73.65835 + E(xc) -1795.28078 -1795.38946 -1795.48978 -0.58996 -0.05184 0.14151 + Local -3867.85427 -4714.26772 -3765.65492 -182.74934 -344.21404 72.01290 + n-local -418.95464 -406.47348 -415.41504 12.19797 8.75451 5.13750 + augment 215.20928 212.76415 215.07940 -0.54660 -1.68904 -0.73872 + Kinetic 7192.97904 7152.75528 7195.56826 -0.95230 -30.35280 -13.41512 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2039( 3) --------------------------------------- +--------------------------------------- Iteration 2039( 4) --------------------------------------- +--------------------------------------- Iteration 2039( 5) --------------------------------------- +--------------------------------------- Iteration 2039( 6) --------------------------------------- +--------------------------------------- Iteration 2039( 7) --------------------------------------- +--------------------------------------- Iteration 2039( 8) --------------------------------------- +--------------------------------------- Iteration 2039( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.62106 -4347.33080 -4985.03996 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2041( 7) --------------------------------------- +--------------------------------------- Iteration 2041( 8) --------------------------------------- +--------------------------------------- Iteration 2041( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.94350 -4313.98863 -4991.31747 181.80165 208.68512 58.77970 + Hartree 3031.62742 3417.39274 2977.25676 60.08558 92.34737 -33.44815 + E(xc) -1794.60433 -1795.27038 -1795.36814 -0.59933 0.01338 0.14269 + Local -3776.76030 -4814.65904 -3725.93233 -233.81232 -291.14642 -21.96860 + n-local -425.64593 -402.59384 -414.62400 12.72757 6.83694 5.57016 + augment 215.54899 212.54314 215.23815 -0.73207 -1.48258 -0.63201 + Kinetic 7191.81871 7150.13283 7195.22482 -3.56917 -27.06380 -11.48662 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2043( 3) --------------------------------------- +--------------------------------------- Iteration 2043( 4) --------------------------------------- +--------------------------------------- Iteration 2043( 5) --------------------------------------- +--------------------------------------- Iteration 2043( 6) --------------------------------------- +--------------------------------------- Iteration 2043( 7) --------------------------------------- +--------------------------------------- Iteration 2043( 8) --------------------------------------- +--------------------------------------- Iteration 2043( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5017.90935 -4302.84187 -4994.91998 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Iteration 2045( 7) --------------------------------------- +--------------------------------------- Iteration 2045( 8) --------------------------------------- +--------------------------------------- Iteration 2045( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5020.47390 -4316.78579 -4998.63383 94.74190 218.02730 130.55408 + Hartree 2995.11781 3413.55624 2979.91739 67.16050 90.79228 29.55616 + E(xc) -1793.78927 -1794.60055 -1794.72970 -0.17370 -0.07428 0.26020 + Local -3708.78549 -4810.33086 -3721.63925 -165.75916 -298.34622 -158.98034 + n-local -427.61028 -403.88024 -416.04550 3.13980 8.27553 4.41396 + augment 215.44657 212.80841 215.24639 -0.19848 -1.48263 -0.51898 + Kinetic 7185.18453 7152.42048 7190.57505 0.10499 -25.94340 -10.65230 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -555.52977011 eV + + energy without entropy= -555.52977011 energy(sigma->0) = -555.52977011 +--------------------------------------- Iteration 2046( 1) --------------------------------------- +--------------------------------------- Iteration 2046( 2) --------------------------------------- +--------------------------------------- Iteration 2046( 3) --------------------------------------- +--------------------------------------- Iteration 2046( 4) --------------------------------------- +--------------------------------------- Iteration 2046( 5) --------------------------------------- +--------------------------------------- Iteration 2046( 6) --------------------------------------- +--------------------------------------- Iteration 2046( 7) --------------------------------------- +--------------------------------------- Iteration 2046( 8) --------------------------------------- +--------------------------------------- Iteration 2046( 9) 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2048( 4) --------------------------------------- +--------------------------------------- Iteration 2048( 5) --------------------------------------- +--------------------------------------- Iteration 2048( 6) --------------------------------------- +--------------------------------------- Iteration 2048( 7) --------------------------------------- +--------------------------------------- Iteration 2048( 8) --------------------------------------- +--------------------------------------- Iteration 2048( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.59428 -4378.92797 -4992.73768 75.42546 255.52829 170.79474 + Hartree 2981.45226 3395.58774 2992.04851 68.17853 100.85958 64.92908 + E(xc) -1793.53978 -1794.09977 -1794.36461 -0.13797 -0.16359 0.41476 + Local -3722.92516 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Iteration 2049( 6) --------------------------------------- +--------------------------------------- Iteration 2049( 7) --------------------------------------- +--------------------------------------- Iteration 2049( 8) --------------------------------------- +--------------------------------------- Iteration 2049( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.95295 -4405.17059 -4986.53792 84.78249 265.75347 183.09655 + Hartree 2980.84591 3388.29243 2997.38387 68.66507 103.95789 73.10428 + E(xc) -1793.52275 -1793.97232 -1794.30897 -0.19128 -0.17529 0.44552 + Local -3736.68722 -4704.57944 -3751.61698 -158.80596 -355.87274 -254.05829 + n-local -423.07436 -409.64692 -416.68445 2.74966 11.19741 2.67753 + augment 214.83914 213.41581 215.12815 -0.06149 -1.64539 -0.63442 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.98867481 eV + + energy without entropy= -554.98867481 energy(sigma->0) = -554.98867481 +--------------------------------------- Iteration 2050( 1) --------------------------------------- +--------------------------------------- Iteration 2050( 2) --------------------------------------- +--------------------------------------- Iteration 2050( 3) --------------------------------------- +--------------------------------------- Iteration 2050( 4) --------------------------------------- +--------------------------------------- Iteration 2050( 5) --------------------------------------- +--------------------------------------- Iteration 2050( 6) --------------------------------------- +--------------------------------------- Iteration 2050( 7) --------------------------------------- +--------------------------------------- Iteration 2050( 8) --------------------------------------- +--------------------------------------- Iteration 2050( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.75123 -4431.21990 -4978.53698 100.99698 272.34363 194.58275 + Hartree 2981.71038 3380.93929 3002.93574 69.77795 106.12807 79.46478 + E(xc) -1793.52496 -1793.86626 -1794.27762 -0.26041 -0.17381 0.46511 + Local -3751.80562 -4673.28608 -3764.68144 -174.51350 -364.06994 -270.72078 + n-local -421.94902 -411.38855 -416.66994 4.30641 11.46939 2.78353 + augment 214.75019 213.62387 215.13934 -0.11919 -1.68349 -0.72267 + Kinetic 7174.16000 7161.39803 7187.23208 2.03140 -27.50700 -15.62990 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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2052( 3) --------------------------------------- +--------------------------------------- Iteration 2052( 4) --------------------------------------- +--------------------------------------- Iteration 2052( 5) --------------------------------------- +--------------------------------------- Iteration 2052( 6) --------------------------------------- +--------------------------------------- Iteration 2052( 7) --------------------------------------- +--------------------------------------- Iteration 2052( 8) --------------------------------------- +--------------------------------------- Iteration 2052( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.79467 -4475.74000 -4957.17169 149.24622 272.18509 211.73277 + Hartree 2985.22029 3367.18287 3015.63153 75.61782 107.81656 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.73301 -4500.69143 -4912.95595 237.14755 250.14781 212.09040 + Hartree 2986.68676 3351.22809 3045.14549 97.31812 109.71392 80.45305 + E(xc) -1794.16200 -1794.25056 -1794.84035 -0.58899 0.08041 0.48926 + Local -3775.08945 -4578.66186 -3868.54219 -326.28946 -348.30174 -285.18441 + n-local -420.41729 -415.48021 -416.17096 12.73351 7.89809 3.36969 + augment 215.00335 214.42798 215.39398 -0.69085 -1.63364 -1.09519 + Kinetic 7174.71783 7166.23268 7187.18991 -3.08216 -28.38308 -21.03288 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.77901 -0.42249 11.99273 16.54771 -10.47823 -10.91008 + in kB 19.06199 -0.74715 21.20838 29.26358 -18.53008 -19.29378 + external pressure = 13.17 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--------------------------------------- +--------------------------------------- Iteration 2056( 3) --------------------------------------- +--------------------------------------- Iteration 2056( 4) --------------------------------------- +--------------------------------------- Iteration 2056( 5) --------------------------------------- +--------------------------------------- Iteration 2056( 6) --------------------------------------- +--------------------------------------- Iteration 2056( 7) --------------------------------------- +--------------------------------------- Iteration 2056( 8) --------------------------------------- +--------------------------------------- Iteration 2056( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.93390 -4496.05299 -4896.89753 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Iteration 2058( 7) --------------------------------------- +--------------------------------------- Iteration 2058( 8) --------------------------------------- +--------------------------------------- Iteration 2058( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.49109 -4473.99882 -4868.10794 289.41681 243.26657 177.19918 + Hartree 2968.48189 3334.47714 3083.34264 126.33111 115.63073 44.90250 + E(xc) -1794.64719 -1794.95222 -1795.31387 -0.59790 0.17148 0.33594 + Local -3695.54416 -4583.24689 -3951.58252 -404.25587 -348.73169 -213.22345 + n-local -422.92798 -410.56308 -416.22843 13.74133 6.33337 5.21742 + augment 215.34923 214.11007 215.51641 -0.82337 -1.59333 -1.21451 + Kinetic 7180.80083 7164.12170 7190.12967 -4.20737 -28.56398 -21.83341 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2060( 3) --------------------------------------- +--------------------------------------- Iteration 2060( 4) --------------------------------------- +--------------------------------------- Iteration 2060( 5) --------------------------------------- +--------------------------------------- Iteration 2060( 6) --------------------------------------- +--------------------------------------- Iteration 2060( 7) --------------------------------------- +--------------------------------------- Iteration 2060( 8) --------------------------------------- +--------------------------------------- Iteration 2060( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5069.59007 -4446.23251 -4847.42761 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Iteration 2062( 6) --------------------------------------- +--------------------------------------- Iteration 2062( 7) --------------------------------------- +--------------------------------------- Iteration 2062( 8) --------------------------------------- +--------------------------------------- Iteration 2062( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.27366 -4424.63828 -4835.56211 230.09692 281.94825 80.80205 + Hartree 2912.33194 3309.04106 3111.82116 136.82719 123.57706 -28.32449 + E(xc) -1794.15714 -1794.75255 -1794.65413 -0.29474 0.02511 0.13607 + Local -3510.81506 -4598.67275 -4014.59343 -361.94529 -390.80744 -44.11378 + n-local -427.26104 -403.95720 -418.08239 6.73372 9.60512 6.64885 + augment 215.60201 213.27815 215.43308 -0.35037 -1.86096 -1.17924 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.62194127 eV + + energy without entropy= -555.62194127 energy(sigma->0) = -555.62194127 +--------------------------------------- Iteration 2063( 1) --------------------------------------- +--------------------------------------- Iteration 2063( 2) --------------------------------------- +--------------------------------------- Iteration 2063( 3) --------------------------------------- +--------------------------------------- Iteration 2063( 4) --------------------------------------- +--------------------------------------- Iteration 2063( 5) --------------------------------------- +--------------------------------------- Iteration 2063( 6) --------------------------------------- +--------------------------------------- Iteration 2063( 7) --------------------------------------- +--------------------------------------- Iteration 2063( 8) --------------------------------------- +--------------------------------------- Iteration 2063( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5161.04569 -4419.09115 -4831.65767 198.67025 291.64315 53.38236 + Hartree 2900.68290 3305.07186 3112.29822 133.93788 124.42790 -44.56245 + E(xc) -1794.06152 -1794.64072 -1794.48582 -0.18662 -0.01100 0.11282 + Local -3475.79267 -4599.42552 -4018.76402 -330.70847 -400.04493 -1.20630 + n-local -427.06718 -402.89598 -417.75527 4.06151 10.34027 6.39163 + augment 215.53174 213.07720 215.26629 -0.14248 -1.94451 -1.13883 + Kinetic 7185.62342 7154.53676 7187.85368 2.77142 -33.11921 -20.12466 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 2065( 3) --------------------------------------- +--------------------------------------- Iteration 2065( 4) --------------------------------------- +--------------------------------------- Iteration 2065( 5) --------------------------------------- +--------------------------------------- Iteration 2065( 6) --------------------------------------- +--------------------------------------- Iteration 2065( 7) --------------------------------------- +--------------------------------------- Iteration 2065( 8) --------------------------------------- +--------------------------------------- Iteration 2065( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5185.71144 -4422.66402 -4823.15210 140.72500 300.29961 2.73361 + Hartree 2888.32167 3299.95338 3109.47583 128.77130 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--------------------------------------- +--------------------------------------- Iteration 2066( 6) --------------------------------------- +--------------------------------------- Iteration 2066( 7) --------------------------------------- +--------------------------------------- Iteration 2066( 8) --------------------------------------- +--------------------------------------- Iteration 2066( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5185.57143 -4432.30639 -4817.05997 122.04245 297.58109 -19.82643 + Hartree 2887.66864 3298.15226 3108.09885 128.59398 122.53383 -80.25619 + E(xc) -1794.20590 -1794.49376 -1794.36471 0.08562 -0.05653 0.08041 + Local -3439.92500 -4580.49780 -4026.42028 -257.37072 -402.02662 105.03954 + n-local -423.73158 -402.61216 -415.30974 -2.66940 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--------------------------------------- +--------------------------------------- Iteration 2067( 8) --------------------------------------- +--------------------------------------- Iteration 2067( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5178.51095 -4446.82874 -4809.09453 113.98035 289.81428 -40.64440 + Hartree 2889.98569 3296.45944 3107.76518 130.88667 120.53530 -88.68383 + E(xc) -1794.34533 -1794.47271 -1794.40399 0.12569 -0.04362 0.09261 + Local -3448.85602 -4565.77118 -4032.81325 -253.16743 -392.59026 133.16872 + n-local -422.36100 -403.95798 -414.61445 -3.77745 10.88683 5.33554 + augment 214.99660 212.76340 214.36168 0.57667 -2.10577 -0.99022 + Kinetic 7189.49363 7158.27314 7183.22216 10.46519 -35.39352 -17.26092 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5166.18237 -4465.04831 -4799.04798 117.72619 277.40942 -59.60786 + Hartree 2894.55175 3294.92279 3108.98049 135.83944 117.92026 -96.18633 + E(xc) -1794.50839 -1794.45758 -1794.46717 0.13232 -0.01572 0.12043 + Local -3464.79773 -4547.95556 -4042.83434 -262.40903 -378.48528 158.39261 + n-local -420.85215 -405.78629 -414.10103 -3.93577 10.08382 4.67270 + augment 214.95838 212.92190 214.27143 0.63347 -2.07438 -0.95591 + Kinetic 7189.92441 7160.42459 7181.78611 11.24877 -35.16873 -16.94746 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.86671 11.79436 11.36034 -0.76462 -10.33061 -10.51183 + in kB 17.44865 20.85757 20.09004 -1.35218 -18.26903 -18.58949 + external pressure = 19.47 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--------------------------------------- +--------------------------------------- Iteration 2069( 3) --------------------------------------- +--------------------------------------- Iteration 2069( 4) --------------------------------------- +--------------------------------------- Iteration 2069( 5) --------------------------------------- +--------------------------------------- Iteration 2069( 6) --------------------------------------- +--------------------------------------- Iteration 2069( 7) --------------------------------------- +--------------------------------------- Iteration 2069( 8) --------------------------------------- +--------------------------------------- Iteration 2069( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5150.55509 -4485.10312 -4786.90670 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--------------------------------------- +--------------------------------------- Iteration 2070( 5) --------------------------------------- +--------------------------------------- Iteration 2070( 6) --------------------------------------- +--------------------------------------- Iteration 2070( 7) --------------------------------------- +--------------------------------------- Iteration 2070( 8) --------------------------------------- +--------------------------------------- Iteration 2070( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5133.97039 -4504.67278 -4772.73085 158.00464 243.34199 -89.21431 + Hartree 2907.75171 3293.35876 3116.93724 152.85247 111.00639 -110.18431 + E(xc) -1794.93212 -1794.54417 -1794.72890 0.06465 0.06966 0.19433 + Local -3507.38653 -4511.31022 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Iteration 2071( 6) --------------------------------------- +--------------------------------------- Iteration 2071( 7) --------------------------------------- +--------------------------------------- Iteration 2071( 8) --------------------------------------- +--------------------------------------- Iteration 2071( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5119.01744 -4521.26699 -4756.76128 190.18910 225.32896 -97.45947 + Hartree 2914.82659 3294.14807 3123.68811 163.82663 106.92996 -117.09584 + E(xc) -1795.19820 -1794.69498 -1794.95225 0.00932 0.11210 0.21703 + Local -3528.01837 -4497.60687 -4096.46468 -359.08096 -320.23432 214.70394 + n-local -418.58498 -412.57526 -413.09099 -0.39319 6.70595 2.82513 + augment 215.19527 213.82751 214.38082 0.42118 -1.86775 -0.93886 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.00181832 eV + + energy without entropy= -554.00181832 energy(sigma->0) = -554.00181832 +--------------------------------------- Iteration 2072( 1) --------------------------------------- +--------------------------------------- Iteration 2072( 2) --------------------------------------- +--------------------------------------- Iteration 2072( 3) --------------------------------------- +--------------------------------------- Iteration 2072( 4) --------------------------------------- +--------------------------------------- Iteration 2072( 5) --------------------------------------- +--------------------------------------- Iteration 2072( 6) --------------------------------------- +--------------------------------------- Iteration 2072( 7) --------------------------------------- +--------------------------------------- Iteration 2072( 8) --------------------------------------- +--------------------------------------- Iteration 2072( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.00303 -4532.83783 -4739.52746 226.39065 209.75757 -99.84483 + Hartree 2921.00579 3296.54741 3131.95771 175.39447 102.86480 -123.79909 + E(xc) -1795.47798 -1794.91659 -1795.21922 -0.04777 0.14181 0.21751 + Local -3544.10212 -4490.11121 -4121.09564 -404.53127 -302.01081 224.21482 + n-local -418.35847 -414.01559 -412.95275 1.45381 5.72179 3.01200 + augment 215.34220 214.15315 214.46970 0.25819 -1.80573 -0.99281 + Kinetic 7190.55159 7170.92670 7178.84407 7.41775 -33.19689 -18.88001 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2073( 1) --------------------------------------- +--------------------------------------- Iteration 2073( 2) --------------------------------------- +--------------------------------------- Iteration 2073( 3) --------------------------------------- +--------------------------------------- Iteration 2073( 4) --------------------------------------- +--------------------------------------- Iteration 2073( 5) --------------------------------------- +--------------------------------------- Iteration 2073( 6) --------------------------------------- +--------------------------------------- Iteration 2073( 7) --------------------------------------- +--------------------------------------- Iteration 2073( 8) --------------------------------------- +--------------------------------------- Iteration 2073( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2074( 3) --------------------------------------- +--------------------------------------- Iteration 2074( 4) --------------------------------------- +--------------------------------------- Iteration 2074( 5) --------------------------------------- +--------------------------------------- Iteration 2074( 6) --------------------------------------- +--------------------------------------- Iteration 2074( 7) --------------------------------------- +--------------------------------------- Iteration 2074( 8) --------------------------------------- +--------------------------------------- Iteration 2074( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.67022 -4536.90670 -4703.10717 297.98391 194.45981 -86.03666 + Hartree 2927.81429 3307.17708 3151.07798 196.32534 96.92057 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.47542352 eV + + energy without entropy= -554.47542352 energy(sigma->0) = -554.47542352 +--------------------------------------- Iteration 2076( 1) --------------------------------------- +--------------------------------------- Iteration 2076( 2) --------------------------------------- +--------------------------------------- Iteration 2076( 3) --------------------------------------- +--------------------------------------- Iteration 2076( 4) --------------------------------------- +--------------------------------------- Iteration 2076( 5) --------------------------------------- +--------------------------------------- Iteration 2076( 6) --------------------------------------- +--------------------------------------- Iteration 2076( 7) --------------------------------------- +--------------------------------------- Iteration 2076( 8) --------------------------------------- +--------------------------------------- Iteration 2076( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5118.90225 -4521.39666 -4668.74405 352.10289 206.11002 -52.16411 + Hartree 2928.02025 3324.25916 3167.25902 208.62082 96.40435 -136.07803 + E(xc) -1796.33126 -1796.05342 -1796.25973 -0.20212 0.06095 0.04544 + Local -3539.98835 -4531.20067 -4224.76772 -554.42058 -291.29991 195.86889 + n-local -421.75673 -413.91820 -410.81712 8.20518 7.28749 7.71814 + augment 215.85740 214.82658 214.58862 -0.44480 -1.89394 -1.42612 + Kinetic 7194.07951 7179.26078 7179.49544 -1.86300 -34.54813 -24.64741 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.75139 12.55038 17.52726 11.99840 -17.87918 -10.68320 + in kB 31.39220 22.19456 30.99584 21.21840 -31.61819 -18.89256 + external pressure = 28.19 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.466695 -0.094347 0.647045 + 4.73433 4.91490 3.22823 2.327227 -0.899412 -1.879908 + 4.95528 8.44222 6.97501 0.558254 -0.893539 0.990568 + -0.28872 1.70704 2.80605 -1.473992 -0.230279 0.513990 + 2.64685 2.54558 9.78795 0.474399 1.698389 -0.807075 + -3.47313 8.09366 9.63664 -0.039172 0.838511 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2) --------------------------------------- +--------------------------------------- Iteration 2078( 3) --------------------------------------- +--------------------------------------- Iteration 2078( 4) --------------------------------------- +--------------------------------------- Iteration 2078( 5) --------------------------------------- +--------------------------------------- Iteration 2078( 6) --------------------------------------- +--------------------------------------- Iteration 2078( 7) --------------------------------------- +--------------------------------------- Iteration 2078( 8) --------------------------------------- +--------------------------------------- Iteration 2078( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.71901 -4502.85389 -4648.02047 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1) --------------------------------------- +--------------------------------------- Iteration 2082( 2) --------------------------------------- +--------------------------------------- Iteration 2082( 3) --------------------------------------- +--------------------------------------- Iteration 2082( 4) --------------------------------------- +--------------------------------------- Iteration 2082( 5) --------------------------------------- +--------------------------------------- Iteration 2082( 6) --------------------------------------- +--------------------------------------- Iteration 2082( 7) --------------------------------------- +--------------------------------------- Iteration 2082( 8) --------------------------------------- +--------------------------------------- Iteration 2082( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2084( 5) --------------------------------------- +--------------------------------------- Iteration 2084( 6) --------------------------------------- +--------------------------------------- Iteration 2084( 7) --------------------------------------- +--------------------------------------- Iteration 2084( 8) --------------------------------------- +--------------------------------------- Iteration 2084( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.26929 -4482.15750 -4709.04199 330.87331 314.03449 53.47586 + Hartree 2988.14139 3375.40620 3115.18340 181.53897 101.46902 -78.47149 + E(xc) -1796.35058 -1796.31384 -1796.33606 -0.12396 -0.28089 0.03405 + Local -3668.59077 -4624.85129 -4130.45577 -505.05471 -392.60834 34.50025 + n-local -421.64274 -411.19590 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--------------------------------------- +--------------------------------------- Iteration 2085( 8) --------------------------------------- +--------------------------------------- Iteration 2085( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.10139 -4477.68393 -4721.38145 312.42407 311.98841 42.66509 + Hartree 3000.95952 3373.62950 3108.51525 175.24049 101.08264 -76.97402 + E(xc) -1796.18478 -1796.19337 -1796.20383 -0.10804 -0.25477 0.07475 + Local -3694.48773 -4626.30705 -4111.93343 -481.80114 -390.83492 42.03468 + n-local -422.30679 -410.96494 -408.13635 7.01170 15.67225 9.01858 + augment 215.93382 214.06641 213.73857 -0.44015 -2.73070 -1.38259 + Kinetic 7204.71943 7176.31294 7173.80700 -1.95747 -45.39677 -22.13709 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2087( 3) --------------------------------------- +--------------------------------------- Iteration 2087( 4) --------------------------------------- +--------------------------------------- Iteration 2087( 5) --------------------------------------- +--------------------------------------- Iteration 2087( 6) --------------------------------------- +--------------------------------------- Iteration 2087( 7) --------------------------------------- +--------------------------------------- Iteration 2087( 8) --------------------------------------- +--------------------------------------- Iteration 2087( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.67354 -4458.90094 -4734.42865 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Iteration 2089( 7) --------------------------------------- +--------------------------------------- Iteration 2089( 8) --------------------------------------- +--------------------------------------- Iteration 2089( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.79957 -4427.62367 -4730.85603 253.33039 294.54080 -47.72392 + Hartree 3026.06600 3350.55198 3122.43520 150.93836 106.29432 -96.19753 + E(xc) -1795.33419 -1795.99356 -1795.76012 -0.14670 -0.10248 0.24566 + Local -3702.07040 -4640.71646 -4119.38021 -402.39863 -383.00476 143.43354 + n-local -430.84727 -405.44648 -409.76484 5.53478 12.98071 3.39470 + augment 216.66137 213.35116 214.00952 -0.09872 -2.50036 -0.77087 + Kinetic 7211.73576 7162.68380 7174.78029 3.31886 -42.65617 -14.59611 + Fock 0.00000 0.00000 0.00000 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Iteration 2092( 4) --------------------------------------- +--------------------------------------- Iteration 2092( 5) --------------------------------------- +--------------------------------------- Iteration 2092( 6) --------------------------------------- +--------------------------------------- Iteration 2092( 7) --------------------------------------- +--------------------------------------- Iteration 2092( 8) --------------------------------------- +--------------------------------------- Iteration 2092( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.45062 -4394.17607 -4701.87352 226.38590 303.74009 -108.50055 + Hartree 3025.78523 3332.83510 3161.58168 136.25561 122.67312 -122.53346 + E(xc) -1795.35469 -1796.53167 -1795.97497 -0.17562 0.01897 0.23824 + Local 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Iteration 2093( 6) --------------------------------------- +--------------------------------------- Iteration 2093( 7) --------------------------------------- +--------------------------------------- Iteration 2093( 8) --------------------------------------- +--------------------------------------- Iteration 2093( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.78997 -4399.12448 -4686.85398 216.71755 314.21947 -120.25982 + Hartree 3025.80090 3327.45447 3174.36515 131.56061 130.93011 -130.03367 + E(xc) -1795.50323 -1796.70406 -1796.13390 -0.16329 0.04923 0.22040 + Local -3664.34463 -4636.27315 -4217.29819 -347.65875 -429.58370 247.72964 + n-local -436.31145 -398.98353 -411.58177 5.08951 10.91840 1.76052 + augment 217.39526 212.87789 214.40813 0.01476 -2.28046 -0.51978 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.52014947 eV + + energy without entropy= -553.52014947 energy(sigma->0) = -553.52014947 +--------------------------------------- Iteration 2094( 1) --------------------------------------- +--------------------------------------- Iteration 2094( 2) --------------------------------------- +--------------------------------------- Iteration 2094( 3) --------------------------------------- +--------------------------------------- Iteration 2094( 4) --------------------------------------- +--------------------------------------- Iteration 2094( 5) --------------------------------------- +--------------------------------------- Iteration 2094( 6) --------------------------------------- +--------------------------------------- Iteration 2094( 7) --------------------------------------- +--------------------------------------- Iteration 2094( 8) --------------------------------------- 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Iteration 2095( 1) --------------------------------------- +--------------------------------------- Iteration 2095( 2) --------------------------------------- +--------------------------------------- Iteration 2095( 3) --------------------------------------- +--------------------------------------- Iteration 2095( 4) --------------------------------------- +--------------------------------------- Iteration 2095( 5) --------------------------------------- +--------------------------------------- Iteration 2095( 6) --------------------------------------- +--------------------------------------- Iteration 2095( 7) --------------------------------------- +--------------------------------------- Iteration 2095( 8) --------------------------------------- +--------------------------------------- Iteration 2095( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2097( 5) --------------------------------------- +--------------------------------------- Iteration 2097( 6) --------------------------------------- +--------------------------------------- Iteration 2097( 7) --------------------------------------- +--------------------------------------- Iteration 2097( 8) --------------------------------------- +--------------------------------------- Iteration 2097( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.09422 -4518.05628 -4589.43781 175.63235 373.17700 -119.06391 + Hartree 3029.88821 3295.58596 3230.34164 115.11746 168.57759 -145.69529 + E(xc) -1796.77645 -1797.31955 -1797.13336 -0.03077 0.09894 0.10868 + Local -3718.09080 -4495.79213 -4365.47204 -291.43447 -525.46299 265.89328 + n-local -430.31619 -406.44660 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Iteration 2100( 2) --------------------------------------- +--------------------------------------- Iteration 2100( 3) --------------------------------------- +--------------------------------------- Iteration 2100( 4) --------------------------------------- +--------------------------------------- Iteration 2100( 5) --------------------------------------- +--------------------------------------- Iteration 2100( 6) --------------------------------------- +--------------------------------------- Iteration 2100( 7) --------------------------------------- +--------------------------------------- Iteration 2100( 8) --------------------------------------- +--------------------------------------- Iteration 2100( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.85846 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----------------------------------------------------------------------------------- + total drift: -0.056839 0.125286 -0.137770 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.62414682 eV + + energy without entropy= -553.62414682 energy(sigma->0) = -553.62414682 +--------------------------------------- Iteration 2102( 1) --------------------------------------- +--------------------------------------- Iteration 2102( 2) --------------------------------------- +--------------------------------------- Iteration 2102( 3) --------------------------------------- +--------------------------------------- Iteration 2102( 4) --------------------------------------- +--------------------------------------- Iteration 2102( 5) --------------------------------------- +--------------------------------------- Iteration 2102( 6) --------------------------------------- +--------------------------------------- Iteration 2102( 7) --------------------------------------- +--------------------------------------- Iteration 2102( 8) --------------------------------------- +--------------------------------------- Iteration 2102( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5016.48254 -4713.82127 -4410.31734 175.75685 399.83694 -61.05814 + Hartree 3016.22161 3225.25278 3328.66498 111.08831 188.15064 -152.72350 + E(xc) -1797.89269 -1797.90089 -1798.12719 -0.02995 0.23070 -0.06297 + Local -3737.78483 -4244.20618 -4635.74433 -285.76915 -571.93364 225.40908 + n-local -420.88197 -411.68005 -400.79178 2.35495 10.01125 9.70563 + augment 216.48590 213.95726 213.47948 0.12502 -2.23918 -1.42412 + Kinetic 7221.43008 7177.53769 7178.91392 4.98540 -39.85857 -24.30441 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 37.86838 5.91215 32.85056 8.51141 -15.80187 -4.45841 + in kB 66.96783 10.45526 58.09413 15.05189 -27.94459 -7.88442 + external pressure = 45.17 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.347999 0.803413 1.231825 + 4.84683 4.97819 3.34314 -1.123553 -2.135880 0.199618 + 4.96305 8.26518 6.76542 -0.563770 -0.306119 2.641555 + -0.41562 1.56566 2.74009 0.478744 2.110124 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.73649999 eV + + energy without entropy= -553.73649999 energy(sigma->0) = -553.73649999 +--------------------------------------- Iteration 2103( 1) --------------------------------------- +--------------------------------------- Iteration 2103( 2) --------------------------------------- +--------------------------------------- Iteration 2103( 3) --------------------------------------- +--------------------------------------- Iteration 2103( 4) --------------------------------------- +--------------------------------------- Iteration 2103( 5) --------------------------------------- +--------------------------------------- Iteration 2103( 6) --------------------------------------- +--------------------------------------- Iteration 2103( 7) --------------------------------------- +--------------------------------------- Iteration 2103( 8) --------------------------------------- +--------------------------------------- Iteration 2103( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.80789 -4733.47024 -4384.86118 182.62771 401.85880 -55.88162 + Hartree 3006.71659 3212.60165 3343.34764 113.79046 186.59367 -155.23958 + E(xc) -1797.67804 -1797.71770 -1797.97438 -0.03917 0.22742 -0.06199 + Local -3715.11278 -4212.80815 -4675.57328 -295.30254 -571.73279 224.11167 + n-local -420.71924 -411.88303 -399.76659 2.56447 10.24515 9.99508 + augment 216.26068 213.84803 213.28469 0.12927 -2.28806 -1.52584 + Kinetic 7219.23566 7177.56304 7178.81267 5.12058 -40.68250 -26.02602 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 35.66779 4.90641 34.04237 8.89078 -15.77831 -4.62831 + in kB 63.07622 8.67667 60.20177 15.72279 -27.90294 -8.18487 + external pressure = 43.98 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.582609 0.567560 1.074277 + 4.84928 4.97627 3.34403 -1.652573 -1.920429 0.451001 + 4.96063 8.26986 6.75779 -0.250744 -0.521273 2.710083 + -0.41116 1.56298 2.75891 0.534716 1.859891 0.884914 + 2.44845 2.62031 9.70482 0.761931 -0.847181 2.508394 + -3.54905 8.07839 9.59679 -0.319419 0.463235 -0.406796 + 7.45887 0.37438 4.77496 -0.829001 -1.855977 -0.000652 + 2.98352 3.99261 5.44907 0.853129 -1.850113 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10.74532 -0.067657 0.044709 -0.973363 + 7.20450 4.05162 8.40631 0.687329 1.357065 -0.600764 + 5.30631 2.04101 3.43881 -0.215546 -0.723032 1.922726 + 7.41092 0.16618 10.41116 -0.417578 -0.629431 -1.165556 + 6.10938 0.90057 5.49605 -1.412878 0.489178 0.292644 + 1.91514 3.64658 0.15342 -0.075692 0.105181 -0.994028 + 4.67298 4.90271 8.31586 1.323740 -0.237205 1.028195 + 0.68100 8.07466 8.56360 -0.359604 -0.531935 -0.177671 + 1.51472 3.26796 5.61189 0.151283 0.082217 0.046532 + 4.33177 1.48320 1.07713 -0.184183 1.200695 -0.469669 + ----------------------------------------------------------------------------------- + total drift: -0.106756 0.065246 -0.008373 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.90865623 eV + + energy without entropy= -553.90865623 energy(sigma->0) = -553.90865623 +--------------------------------------- Iteration 2104( 1) --------------------------------------- +--------------------------------------- Iteration 2104( 2) --------------------------------------- +--------------------------------------- Iteration 2104( 3) --------------------------------------- +--------------------------------------- Iteration 2104( 4) --------------------------------------- +--------------------------------------- Iteration 2104( 5) --------------------------------------- +--------------------------------------- Iteration 2104( 6) --------------------------------------- +--------------------------------------- Iteration 2104( 7) --------------------------------------- +--------------------------------------- Iteration 2104( 8) --------------------------------------- +--------------------------------------- Iteration 2104( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2105( 3) --------------------------------------- +--------------------------------------- Iteration 2105( 4) --------------------------------------- +--------------------------------------- Iteration 2105( 5) --------------------------------------- +--------------------------------------- Iteration 2105( 6) --------------------------------------- +--------------------------------------- Iteration 2105( 7) --------------------------------------- +--------------------------------------- Iteration 2105( 8) --------------------------------------- +--------------------------------------- Iteration 2105( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.43928 -4738.65111 -4359.86060 199.68057 409.60107 -55.66514 + Hartree 2983.29894 3198.26461 3360.67019 120.99260 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--------------------------------------- +--------------------------------------- Iteration 2106( 6) --------------------------------------- +--------------------------------------- Iteration 2106( 7) --------------------------------------- +--------------------------------------- Iteration 2106( 8) --------------------------------------- +--------------------------------------- Iteration 2106( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5093.03901 -4724.47292 -4362.31268 209.15651 414.44011 -58.68342 + Hartree 2970.39041 3197.56719 3363.36519 124.28567 177.90333 -157.69544 + E(xc) -1796.84141 -1797.10907 -1797.31311 -0.10062 0.10772 0.01245 + Local -3617.15941 -4204.51095 -4720.47167 -332.32293 -571.79444 230.19774 + n-local -421.97068 -409.06521 -398.98420 3.86203 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--------------------------------------- +--------------------------------------- Iteration 2107( 8) --------------------------------------- +--------------------------------------- Iteration 2107( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.86876 -4701.01820 -4375.39658 218.29696 418.39941 -61.80519 + Hartree 2957.24165 3200.87458 3362.52998 126.69491 174.40886 -154.34625 + E(xc) -1796.65659 -1797.01426 -1797.12586 -0.14332 0.04877 0.05964 + Local -3583.49305 -4228.99633 -4708.72773 -343.48212 -570.79685 229.06758 + n-local -422.13821 -407.14858 -399.86340 4.66596 13.55704 8.63861 + augment 215.41287 213.00456 213.00300 0.06909 -2.59038 -1.63808 + Kinetic 7210.34857 7172.42477 7183.50828 6.28810 -44.58337 -28.80036 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2109( 2) --------------------------------------- +--------------------------------------- Iteration 2109( 3) --------------------------------------- +--------------------------------------- Iteration 2109( 4) --------------------------------------- +--------------------------------------- Iteration 2109( 5) --------------------------------------- +--------------------------------------- Iteration 2109( 6) --------------------------------------- +--------------------------------------- Iteration 2109( 7) --------------------------------------- +--------------------------------------- Iteration 2109( 8) --------------------------------------- +--------------------------------------- Iteration 2109( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5142.38790 -4637.28558 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7) --------------------------------------- +--------------------------------------- Iteration 2111( 8) --------------------------------------- +--------------------------------------- Iteration 2111( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.60110 -4571.24667 -4515.99674 229.00032 403.19168 -50.28867 + Hartree 2910.52997 3237.47973 3329.42067 124.35174 161.02594 -119.16530 + E(xc) -1796.41097 -1796.87129 -1796.39693 -0.20887 -0.05162 0.21104 + Local -3499.03065 -4384.47012 -4549.50557 -351.18854 -540.65352 177.15085 + n-local -419.98678 -401.32119 -410.51715 6.30818 14.55723 5.72048 + augment 214.98310 212.60473 214.17518 -0.09758 -2.63408 -1.34107 + Kinetic 7201.04263 7165.24373 7194.92070 4.48814 -43.61079 -25.13398 + Fock 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2113( 3) --------------------------------------- +--------------------------------------- Iteration 2113( 4) --------------------------------------- +--------------------------------------- Iteration 2113( 5) --------------------------------------- +--------------------------------------- Iteration 2113( 6) --------------------------------------- +--------------------------------------- Iteration 2113( 7) --------------------------------------- +--------------------------------------- Iteration 2113( 8) --------------------------------------- +--------------------------------------- Iteration 2113( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.87507 -4518.73252 -4601.76942 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Iteration 2115( 7) --------------------------------------- +--------------------------------------- Iteration 2115( 8) --------------------------------------- +--------------------------------------- Iteration 2115( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.26527 -4482.86127 -4664.77139 209.05974 344.67177 0.12801 + Hartree 2896.47782 3287.04646 3273.98099 110.99769 153.14360 -76.64479 + E(xc) -1796.98044 -1797.11170 -1796.52922 -0.06554 0.00145 0.21270 + Local -3513.05567 -4519.10190 -4354.13959 -318.08778 -479.68507 81.70381 + n-local -416.39259 -402.24411 -419.06338 4.68460 11.39089 5.11194 + augment 215.06295 213.11295 215.55272 -0.26643 -2.21705 -0.93948 + Kinetic 7194.32440 7163.88240 7204.58218 -1.06472 -35.90033 -18.93234 + Fock 0.00000 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 2117( 2) --------------------------------------- +--------------------------------------- Iteration 2117( 3) --------------------------------------- +--------------------------------------- Iteration 2117( 4) --------------------------------------- +--------------------------------------- Iteration 2117( 5) --------------------------------------- +--------------------------------------- Iteration 2117( 6) --------------------------------------- +--------------------------------------- Iteration 2117( 7) --------------------------------------- +--------------------------------------- Iteration 2117( 8) --------------------------------------- +--------------------------------------- Iteration 2117( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2118( 3) --------------------------------------- +--------------------------------------- Iteration 2118( 4) --------------------------------------- +--------------------------------------- Iteration 2118( 5) --------------------------------------- +--------------------------------------- Iteration 2118( 6) --------------------------------------- +--------------------------------------- Iteration 2118( 7) --------------------------------------- +--------------------------------------- Iteration 2118( 8) --------------------------------------- +--------------------------------------- Iteration 2118( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.65672 -4459.02071 -4703.61650 231.43271 300.41381 33.30964 + Hartree 2911.97888 3309.63298 3230.16780 112.15485 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--------------------------------------- +--------------------------------------- Iteration 2119( 6) --------------------------------------- +--------------------------------------- Iteration 2119( 7) --------------------------------------- +--------------------------------------- Iteration 2119( 8) --------------------------------------- +--------------------------------------- Iteration 2119( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.92568 -4460.12342 -4707.46875 245.74567 286.60094 41.02830 + Hartree 2919.90427 3310.91846 3213.09046 116.04983 137.78972 -46.63293 + E(xc) -1797.04830 -1797.32997 -1796.99391 -0.16158 0.00370 0.22175 + Local -3543.89636 -4566.62831 -4245.73955 -355.26648 -410.18132 9.95099 + n-local -419.45789 -402.99697 -416.25730 7.85638 8.95110 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--------------------------------------- +--------------------------------------- Iteration 2120( 8) --------------------------------------- +--------------------------------------- Iteration 2120( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.71811 -4466.04187 -4710.53267 260.25271 274.03581 47.92168 + Hartree 2928.32882 3309.69295 3195.23486 120.99573 132.77047 -39.43105 + E(xc) -1796.74717 -1797.10110 -1796.86608 -0.21159 0.00328 0.24769 + Local -3552.16398 -4560.47052 -4222.49016 -373.94008 -393.21934 -4.61707 + n-local -421.02661 -403.57869 -414.65155 8.95950 8.43406 4.06497 + augment 215.34129 213.59988 215.48925 -0.75503 -1.73370 -0.64984 + Kinetic 7192.36799 7167.86729 7201.51177 -6.95400 -28.31773 -14.12394 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2122( 3) --------------------------------------- +--------------------------------------- Iteration 2122( 4) --------------------------------------- +--------------------------------------- Iteration 2122( 5) --------------------------------------- +--------------------------------------- Iteration 2122( 6) --------------------------------------- +--------------------------------------- Iteration 2122( 7) --------------------------------------- +--------------------------------------- Iteration 2122( 8) --------------------------------------- +--------------------------------------- Iteration 2122( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.76217 -4489.51763 -4722.20244 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+--------------------------------------- Iteration 2123( 5) --------------------------------------- +--------------------------------------- Iteration 2123( 6) --------------------------------------- +--------------------------------------- Iteration 2123( 7) --------------------------------------- +--------------------------------------- Iteration 2123( 8) --------------------------------------- +--------------------------------------- Iteration 2123( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.83495 -4504.25114 -4733.16397 281.93872 250.66520 75.20407 + Hartree 2952.01199 3301.96208 3144.49105 132.18140 121.92484 -15.22490 + E(xc) -1795.93049 -1796.24501 -1796.25672 -0.33975 -0.04844 0.31721 + Local -3603.64197 -4519.99378 -4145.06643 -407.28657 -359.98161 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Iteration 2124( 7) --------------------------------------- +--------------------------------------- Iteration 2124( 8) --------------------------------------- +--------------------------------------- Iteration 2124( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5060.54820 -4518.42082 -4747.74187 276.67826 248.94512 88.24428 + Hartree 2958.71685 3302.32118 3129.04496 131.40179 120.57491 -7.13629 + E(xc) -1795.78242 -1795.98754 -1796.07224 -0.35588 -0.07637 0.31057 + Local -3629.76100 -4508.67197 -4114.81037 -402.26580 -357.11071 -77.22344 + n-local -419.71694 -406.67562 -410.50853 10.94977 8.00200 3.60970 + augment 214.68576 213.56870 214.61472 -0.73538 -1.49614 -0.81688 + Kinetic 7186.91380 7170.65101 7191.85560 -4.57633 -25.19321 -15.63616 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.04189817 eV + + energy without entropy= -555.04189817 energy(sigma->0) = -555.04189817 +--------------------------------------- Iteration 2125( 1) --------------------------------------- +--------------------------------------- Iteration 2125( 2) --------------------------------------- +--------------------------------------- Iteration 2125( 3) --------------------------------------- +--------------------------------------- Iteration 2125( 4) --------------------------------------- +--------------------------------------- Iteration 2125( 5) --------------------------------------- +--------------------------------------- Iteration 2125( 6) --------------------------------------- +--------------------------------------- Iteration 2125( 7) --------------------------------------- +--------------------------------------- Iteration 2125( 8) --------------------------------------- +--------------------------------------- Iteration 2125( 9) 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--------------------------------------- +--------------------------------------- Iteration 2129( 8) --------------------------------------- +--------------------------------------- Iteration 2129( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.76593 -4518.09743 -4848.29052 171.74891 282.06804 131.05166 + Hartree 2998.05568 3348.53397 3048.46668 87.87470 123.93298 11.01822 + E(xc) -1795.45345 -1795.19569 -1795.78971 -0.23243 -0.26900 0.18879 + Local -3766.16436 -4564.28247 -3932.58839 -259.91819 -392.02389 -134.29927 + n-local -415.51307 -412.44258 -408.32078 6.22225 10.92929 6.36594 + augment 214.34646 213.73582 214.12208 -0.25001 -1.54069 -1.10715 + Kinetic 7184.71744 7173.01559 7185.63988 0.09175 -25.94231 -19.24757 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2131( 3) --------------------------------------- +--------------------------------------- Iteration 2131( 4) --------------------------------------- +--------------------------------------- Iteration 2131( 5) --------------------------------------- +--------------------------------------- Iteration 2131( 6) --------------------------------------- +--------------------------------------- Iteration 2131( 7) --------------------------------------- +--------------------------------------- Iteration 2131( 8) --------------------------------------- +--------------------------------------- Iteration 2131( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.96954 -4473.28184 -4889.50285 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Iteration 2133( 7) --------------------------------------- +--------------------------------------- Iteration 2133( 8) --------------------------------------- +--------------------------------------- Iteration 2133( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.60369 -4417.46647 -4922.80103 100.12740 303.65245 87.64568 + Hartree 3049.64703 3392.29815 2998.02015 55.06599 129.34968 -14.84356 + E(xc) -1795.49374 -1795.82833 -1796.26990 -0.10885 -0.29570 0.08535 + Local -3839.03621 -4700.05406 -3809.09134 -157.49137 -417.47063 -66.24655 + n-local -423.79752 -408.78583 -410.40427 3.16759 12.27990 6.71025 + augment 215.49110 213.84322 214.81285 -0.13537 -1.66501 -0.97085 + Kinetic 7191.58039 7168.12469 7187.39744 -0.63435 -27.22589 -17.11469 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 2136( 4) --------------------------------------- +--------------------------------------- Iteration 2136( 5) --------------------------------------- +--------------------------------------- Iteration 2136( 6) --------------------------------------- +--------------------------------------- Iteration 2136( 7) --------------------------------------- +--------------------------------------- Iteration 2136( 8) --------------------------------------- +--------------------------------------- Iteration 2136( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.24765 -4349.85106 -4949.53208 113.82076 271.67927 25.42044 + Hartree 3072.70178 3409.48764 2989.78807 49.79704 129.50333 -41.58105 + E(xc) -1795.55736 -1796.31225 -1796.50044 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--------------------------------------- +--------------------------------------- Iteration 2140( 3) --------------------------------------- +--------------------------------------- Iteration 2140( 4) --------------------------------------- +--------------------------------------- Iteration 2140( 5) --------------------------------------- +--------------------------------------- Iteration 2140( 6) --------------------------------------- +--------------------------------------- Iteration 2140( 7) --------------------------------------- +--------------------------------------- Iteration 2140( 8) --------------------------------------- +--------------------------------------- Iteration 2140( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.58592 -4340.00030 -4953.83383 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Iteration 2142( 7) --------------------------------------- +--------------------------------------- Iteration 2142( 8) --------------------------------------- +--------------------------------------- Iteration 2142( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.14175 -4372.08294 -4941.91244 153.40167 176.29393 -53.62842 + Hartree 3049.00914 3406.18071 3026.84612 43.59079 107.62126 -59.81877 + E(xc) -1795.26522 -1795.81967 -1795.72481 -0.57672 0.17155 0.10876 + Local -3847.80710 -4753.42457 -3824.48148 -189.52301 -279.64866 108.99266 + n-local -423.89725 -405.42836 -417.23928 12.05436 2.26029 1.38086 + augment 215.59097 213.55096 215.24058 -0.82304 -1.00102 -0.18443 + Kinetic 7191.42744 7163.06328 7190.34520 -6.34969 -21.87486 -5.43480 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2147( 8) --------------------------------------- +--------------------------------------- Iteration 2147( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.04816 -4473.46432 -4875.58034 85.18759 170.38000 -18.91791 + Hartree 3032.20839 3374.20725 3043.69978 37.83444 87.66983 -42.15815 + E(xc) -1795.29023 -1795.54479 -1795.77139 -0.33555 -0.00710 0.15167 + Local -3837.76335 -4629.68137 -3900.02397 -121.73625 -250.36278 60.43507 + n-local -419.50813 -408.60938 -410.86123 5.81070 5.32870 1.97300 + augment 214.95348 213.45542 214.12253 -0.39872 -1.35330 -0.43605 + Kinetic 7191.83253 7169.25768 7183.48643 -2.02312 -25.97752 -9.09997 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2149( 3) --------------------------------------- +--------------------------------------- Iteration 2149( 4) --------------------------------------- +--------------------------------------- Iteration 2149( 5) --------------------------------------- +--------------------------------------- Iteration 2149( 6) --------------------------------------- +--------------------------------------- Iteration 2149( 7) --------------------------------------- +--------------------------------------- Iteration 2149( 8) --------------------------------------- +--------------------------------------- Iteration 2149( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.87802 -4486.20382 -4847.24165 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7) --------------------------------------- +--------------------------------------- Iteration 2151( 8) --------------------------------------- +--------------------------------------- Iteration 2151( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.51006 -4485.67899 -4822.57537 69.87720 209.48118 46.43772 + Hartree 3047.25474 3338.07280 3051.45532 51.39348 86.48132 -16.06250 + E(xc) -1796.10955 -1796.83683 -1797.02859 -0.19160 -0.19252 0.24053 + Local -3819.76729 -4577.65369 -3955.66910 -123.77473 -281.72046 -26.22083 + n-local -424.03719 -403.73961 -404.94203 2.64153 9.74325 2.87938 + augment 215.42013 213.33376 213.76674 -0.15626 -1.83666 -0.74757 + Kinetic 7201.75220 7173.59034 7184.27193 0.09570 -31.88791 -15.60509 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-555.01541773 eV + + energy without entropy= -555.01541773 energy(sigma->0) = -555.01541773 +--------------------------------------- Iteration 2152( 1) --------------------------------------- +--------------------------------------- Iteration 2152( 2) --------------------------------------- +--------------------------------------- Iteration 2152( 3) --------------------------------------- +--------------------------------------- Iteration 2152( 4) --------------------------------------- +--------------------------------------- Iteration 2152( 5) --------------------------------------- +--------------------------------------- Iteration 2152( 6) --------------------------------------- +--------------------------------------- Iteration 2152( 7) --------------------------------------- +--------------------------------------- Iteration 2152( 8) --------------------------------------- +--------------------------------------- Iteration 2152( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.60857 -4484.64770 -4812.40706 80.09200 220.19959 67.73909 + Hartree 3054.64034 3330.04064 3056.76718 56.21175 88.83902 -5.68532 + E(xc) -1796.43175 -1797.24582 -1797.42232 -0.19636 -0.21152 0.26101 + Local -3824.73128 -4569.30571 -3970.72710 -138.53907 -293.42533 -57.04440 + n-local -425.14565 -403.01753 -404.40315 2.93900 10.42664 3.12665 + augment 215.62393 213.38723 213.82623 -0.19069 -1.93408 -0.80305 + Kinetic 7204.38224 7174.53030 7185.70550 -0.36145 -33.29640 -16.80576 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.50207 20.51423 28.11209 -0.04483 -9.40209 -9.21177 + in kB 27.41443 36.27811 49.71444 -0.07928 -16.62699 -16.29043 + external pressure = 37.80 kB 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--------------------------------------- +--------------------------------------- Iteration 2153( 3) --------------------------------------- +--------------------------------------- Iteration 2153( 4) --------------------------------------- +--------------------------------------- Iteration 2153( 5) --------------------------------------- +--------------------------------------- Iteration 2153( 6) --------------------------------------- +--------------------------------------- Iteration 2153( 7) --------------------------------------- +--------------------------------------- Iteration 2153( 8) --------------------------------------- +--------------------------------------- Iteration 2153( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.86268 -4485.32294 -4804.45942 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Iteration 2155( 7) --------------------------------------- +--------------------------------------- Iteration 2155( 8) --------------------------------------- +--------------------------------------- Iteration 2155( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.83073 -4497.59426 -4795.77434 137.31839 248.16120 146.36864 + Hartree 3085.30836 3309.61638 3080.90284 68.22025 102.08536 38.84566 + E(xc) -1797.52535 -1798.39267 -1798.46718 -0.37848 -0.17578 0.26813 + Local -3889.36294 -4533.35926 -4013.20795 -202.49367 -332.65475 -178.41247 + n-local -426.16398 -403.30311 -406.04642 7.51939 10.70902 4.51250 + augment 216.18316 213.80281 214.37605 -0.53986 -2.10084 -0.91637 + Kinetic 7209.47722 7178.22187 7191.18522 -3.62313 -36.54782 -18.39193 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 2157( 2) --------------------------------------- +--------------------------------------- Iteration 2157( 3) --------------------------------------- +--------------------------------------- Iteration 2157( 4) --------------------------------------- +--------------------------------------- Iteration 2157( 5) --------------------------------------- +--------------------------------------- Iteration 2157( 6) --------------------------------------- +--------------------------------------- Iteration 2157( 7) --------------------------------------- +--------------------------------------- Iteration 2157( 8) --------------------------------------- +--------------------------------------- Iteration 2157( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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Iteration 2158( 4) --------------------------------------- +--------------------------------------- Iteration 2158( 5) --------------------------------------- +--------------------------------------- Iteration 2158( 6) --------------------------------------- +--------------------------------------- Iteration 2158( 7) --------------------------------------- +--------------------------------------- Iteration 2158( 8) --------------------------------------- +--------------------------------------- Iteration 2158( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4835.55701 -4558.11016 -4791.76566 167.54648 274.52143 209.17313 + Hartree 3124.97933 3294.38328 3099.02241 65.44761 119.43101 83.32311 + E(xc) -1798.80104 -1799.30517 -1799.40563 -0.53790 -0.10927 0.25152 + Local 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Iteration 2159( 6) --------------------------------------- +--------------------------------------- Iteration 2159( 7) --------------------------------------- +--------------------------------------- Iteration 2159( 8) --------------------------------------- +--------------------------------------- Iteration 2159( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4800.19578 -4588.95749 -4790.48731 157.36355 282.71179 215.85014 + Hartree 3136.70778 3288.26781 3099.22723 59.20960 124.35230 91.52316 + E(xc) -1799.06865 -1799.37155 -1799.55765 -0.51992 -0.09506 0.25114 + Local -4067.61493 -4427.64401 -4037.14691 -208.84666 -389.80130 -301.54518 + n-local -417.60679 -408.58284 -407.13218 10.80512 10.36653 4.91348 + augment 215.92237 214.58584 214.81728 -0.79118 -2.13052 -0.82402 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.16015576 eV + + energy without entropy= -554.16015576 energy(sigma->0) = -554.16015576 +--------------------------------------- Iteration 2160( 1) --------------------------------------- +--------------------------------------- Iteration 2160( 2) --------------------------------------- +--------------------------------------- Iteration 2160( 3) --------------------------------------- +--------------------------------------- Iteration 2160( 4) --------------------------------------- +--------------------------------------- Iteration 2160( 5) --------------------------------------- +--------------------------------------- Iteration 2160( 6) --------------------------------------- +--------------------------------------- Iteration 2160( 7) --------------------------------------- +--------------------------------------- Iteration 2160( 8) --------------------------------------- +--------------------------------------- Iteration 2160( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4771.54664 -4621.79686 -4788.39011 137.22404 289.81872 213.58541 + Hartree 3146.05471 3280.17327 3096.47072 50.35258 128.25481 95.09875 + E(xc) -1799.15112 -1799.26667 -1799.54982 -0.47146 -0.08661 0.25693 + Local -4103.66765 -4389.94655 -4035.16990 -180.94787 -401.10214 -303.87587 + n-local -415.51796 -411.00153 -406.74599 9.71523 10.40760 4.51519 + augment 215.74587 214.75866 214.76161 -0.70012 -2.11744 -0.74374 + Kinetic 7208.29478 7190.34592 7196.29621 -6.03412 -37.53162 -14.90842 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 36.98481 20.03906 34.44553 9.13828 -12.35667 -6.07176 + in kB 65.40528 35.43780 60.91473 16.16047 -21.85199 -10.73752 + external pressure = 53.92 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.929411 1.177610 1.274463 + 4.50511 4.88056 3.16417 3.496268 0.854877 -1.759793 + 0.00357 0.12532 7.06554 1.121800 -3.085276 0.662586 + -0.28235 1.76356 2.83771 -0.483624 -1.269061 1.011289 + 2.62070 2.56165 9.74196 -4.037343 -1.759879 -0.292149 + -3.45059 8.07387 9.60648 -0.435478 2.020858 0.800782 + 7.54724 0.29320 4.84939 2.248565 1.318116 -0.453181 + 3.17115 4.06113 5.32601 -1.735951 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+--------------------------------------- Iteration 2161( 1) --------------------------------------- +--------------------------------------- Iteration 2161( 2) --------------------------------------- +--------------------------------------- Iteration 2161( 3) --------------------------------------- +--------------------------------------- Iteration 2161( 4) --------------------------------------- +--------------------------------------- Iteration 2161( 5) --------------------------------------- +--------------------------------------- Iteration 2161( 6) --------------------------------------- +--------------------------------------- Iteration 2161( 7) --------------------------------------- +--------------------------------------- Iteration 2161( 8) --------------------------------------- +--------------------------------------- Iteration 2161( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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5.47081 -1.358908 -0.100329 0.463576 + 2.01273 3.44427 0.15021 -1.050644 -0.398640 1.199528 + 4.87009 5.23940 8.33122 0.409717 -2.711378 2.773390 + 0.70599 8.01145 8.83616 -3.563354 0.492100 0.463884 + 1.63733 3.51951 5.81099 0.455816 -0.057430 -1.594523 + 4.43908 1.28594 1.05841 0.375155 1.068731 -0.176201 + ----------------------------------------------------------------------------------- + total drift: 0.044061 0.078053 -0.154308 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.23434827 eV + + energy without entropy= -554.23434827 energy(sigma->0) = -554.23434827 +--------------------------------------- Iteration 2162( 1) --------------------------------------- +--------------------------------------- Iteration 2162( 2) --------------------------------------- +--------------------------------------- Iteration 2162( 3) --------------------------------------- +--------------------------------------- Iteration 2162( 4) --------------------------------------- +--------------------------------------- Iteration 2162( 5) --------------------------------------- +--------------------------------------- Iteration 2162( 6) --------------------------------------- +--------------------------------------- Iteration 2162( 7) --------------------------------------- +--------------------------------------- Iteration 2162( 8) --------------------------------------- +--------------------------------------- Iteration 2162( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4748.69906 -4680.86069 -4779.12123 80.82933 299.22732 185.53580 + Hartree 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Iteration 2163( 5) --------------------------------------- +--------------------------------------- Iteration 2163( 6) --------------------------------------- +--------------------------------------- Iteration 2163( 7) --------------------------------------- +--------------------------------------- Iteration 2163( 8) --------------------------------------- +--------------------------------------- Iteration 2163( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4757.38109 -4701.59944 -4771.39053 53.26395 301.31874 163.92160 + Hartree 3154.54862 3241.07604 3082.57363 16.67283 134.45735 81.82482 + E(xc) -1798.23854 -1798.24936 -1798.61648 -0.27268 -0.08337 0.32961 + Local -4126.84999 -4275.66080 -4034.00030 -68.77452 -420.05818 -245.51974 + n-local -414.49539 -413.55642 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= -554.50673905 eV + + energy without entropy= -554.50673905 energy(sigma->0) = -554.50673905 +--------------------------------------- Iteration 2165( 1) --------------------------------------- +--------------------------------------- Iteration 2165( 2) --------------------------------------- +--------------------------------------- Iteration 2165( 3) --------------------------------------- +--------------------------------------- Iteration 2165( 4) --------------------------------------- +--------------------------------------- Iteration 2165( 5) --------------------------------------- +--------------------------------------- Iteration 2165( 6) --------------------------------------- +--------------------------------------- Iteration 2165( 7) --------------------------------------- +--------------------------------------- Iteration 2165( 8) --------------------------------------- +--------------------------------------- Iteration 2165( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4808.53447 -4719.57264 -4752.33923 17.80310 302.42754 119.03653 + Hartree 3142.81113 3209.81383 3078.59432 -0.72467 138.40740 61.07493 + E(xc) -1796.99200 -1797.32352 -1797.49984 -0.20410 -0.06524 0.39299 + Local -4068.56722 -4223.35447 -4048.01664 -18.14114 -426.60469 -182.46296 + n-local -417.62726 -410.73594 -404.34029 3.09059 10.02802 -0.12891 + augment 215.01374 214.17490 213.89895 -0.11164 -1.92259 -0.29176 + Kinetic 7198.53732 7182.53680 7186.72576 -0.76920 -34.15105 -8.63729 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.41405 12.31176 33.79583 0.94294 -11.88061 -11.01647 + in kB 37.86938 21.77257 59.76578 1.66753 -21.01010 -19.48192 + external pressure = 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2166( 2) --------------------------------------- +--------------------------------------- Iteration 2166( 3) --------------------------------------- +--------------------------------------- Iteration 2166( 4) --------------------------------------- +--------------------------------------- Iteration 2166( 5) --------------------------------------- +--------------------------------------- Iteration 2166( 6) --------------------------------------- +--------------------------------------- Iteration 2166( 7) --------------------------------------- +--------------------------------------- Iteration 2166( 8) --------------------------------------- +--------------------------------------- Iteration 2166( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4844.18686 -4717.90155 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--------------------------------------- +--------------------------------------- Iteration 2167( 5) --------------------------------------- +--------------------------------------- Iteration 2167( 6) --------------------------------------- +--------------------------------------- Iteration 2167( 7) --------------------------------------- +--------------------------------------- Iteration 2167( 8) --------------------------------------- +--------------------------------------- Iteration 2167( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4880.86999 -4711.23732 -4737.02810 20.09353 304.27789 88.23075 + Hartree 3122.12700 3185.88300 3078.08193 -6.22253 147.15973 38.38096 + E(xc) -1795.60788 -1796.31139 -1796.23585 -0.24526 -0.01326 0.40022 + Local -3980.20666 -4202.36365 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Iteration 2168( 6) --------------------------------------- +--------------------------------------- Iteration 2168( 7) --------------------------------------- +--------------------------------------- Iteration 2168( 8) --------------------------------------- +--------------------------------------- Iteration 2168( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.52657 -4701.70392 -4733.67996 35.17126 307.12298 81.29141 + Hartree 3111.24624 3179.10127 3077.34357 -3.43538 153.64185 27.99757 + E(xc) -1794.94607 -1795.78807 -1795.61160 -0.29985 0.02274 0.37357 + Local -3937.28174 -4202.53405 -4067.02835 -30.76100 -449.49290 -110.71517 + n-local -423.26314 -405.03447 -404.58342 5.09644 8.44231 0.09672 + augment 214.81626 213.15735 213.55245 -0.19926 -1.73120 -0.32887 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.89648703 eV + + energy without entropy= -553.89648703 energy(sigma->0) = -553.89648703 +--------------------------------------- Iteration 2169( 1) --------------------------------------- +--------------------------------------- Iteration 2169( 2) --------------------------------------- +--------------------------------------- Iteration 2169( 3) --------------------------------------- +--------------------------------------- Iteration 2169( 4) --------------------------------------- +--------------------------------------- Iteration 2169( 5) --------------------------------------- +--------------------------------------- Iteration 2169( 6) --------------------------------------- +--------------------------------------- Iteration 2169( 7) --------------------------------------- +--------------------------------------- Iteration 2169( 8) --------------------------------------- +--------------------------------------- Iteration 2169( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.89881 -4691.49881 -4733.77364 57.26855 311.77266 79.63893 + Hartree 3101.29515 3176.23141 3075.83322 2.97659 160.96735 18.91155 + E(xc) -1794.33817 -1795.26565 -1795.01894 -0.36323 0.05966 0.33383 + Local -3900.84834 -4207.75220 -4066.44284 -57.66170 -462.26328 -98.44700 + n-local -424.97144 -404.33734 -405.24485 6.53646 7.90573 0.96381 + augment 214.83110 212.92724 213.56149 -0.29073 -1.68217 -0.41046 + Kinetic 7192.22609 7164.90959 7179.89437 -0.81763 -31.03621 -10.49695 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2170( 1) --------------------------------------- +--------------------------------------- Iteration 2170( 2) --------------------------------------- +--------------------------------------- Iteration 2170( 3) --------------------------------------- +--------------------------------------- Iteration 2170( 4) --------------------------------------- +--------------------------------------- Iteration 2170( 5) --------------------------------------- +--------------------------------------- Iteration 2170( 6) --------------------------------------- +--------------------------------------- Iteration 2170( 7) --------------------------------------- +--------------------------------------- Iteration 2170( 8) --------------------------------------- +--------------------------------------- Iteration 2170( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2171( 3) --------------------------------------- +--------------------------------------- Iteration 2171( 4) --------------------------------------- +--------------------------------------- Iteration 2171( 5) --------------------------------------- +--------------------------------------- Iteration 2171( 6) --------------------------------------- +--------------------------------------- Iteration 2171( 7) --------------------------------------- +--------------------------------------- Iteration 2171( 8) --------------------------------------- +--------------------------------------- Iteration 2171( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.32694 -4676.58026 -4742.53260 111.93989 327.15979 87.18817 + Hartree 3086.33088 3180.45425 3071.44280 24.04214 175.27177 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.97915988 eV + + energy without entropy= -553.97915988 energy(sigma->0) = -553.97915988 +--------------------------------------- Iteration 2173( 1) --------------------------------------- +--------------------------------------- Iteration 2173( 2) --------------------------------------- +--------------------------------------- Iteration 2173( 3) --------------------------------------- +--------------------------------------- Iteration 2173( 4) --------------------------------------- +--------------------------------------- Iteration 2173( 5) --------------------------------------- +--------------------------------------- Iteration 2173( 6) --------------------------------------- +--------------------------------------- Iteration 2173( 7) --------------------------------------- +--------------------------------------- Iteration 2173( 8) --------------------------------------- +--------------------------------------- Iteration 2173( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.91202 -4676.49634 -4757.95249 163.81542 349.16911 100.66094 + Hartree 3079.03481 3190.91536 3067.27506 49.94644 185.14254 -3.18234 + E(xc) -1792.86159 -1793.56374 -1793.36503 -0.48744 0.12355 0.18552 + Local -3854.08503 -4235.30996 -4037.79586 -206.74981 -522.36938 -90.44686 + n-local -427.23463 -408.30862 -409.86141 10.85851 7.83716 5.41355 + augment 215.11585 212.91855 214.02978 -0.62686 -1.75647 -0.92227 + Kinetic 7186.24154 7153.11033 7176.32995 -3.19844 -32.64272 -18.25663 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.86496 -4682.08669 -4767.46764 184.19772 361.22300 107.64533 + Hartree 3078.05800 3195.36075 3065.39547 62.30579 188.01528 -5.60488 + E(xc) -1792.76939 -1793.31208 -1793.17199 -0.47038 0.12131 0.16039 + Local -3865.21193 -4234.78469 -4027.17111 -239.29686 -535.88902 -93.54400 + n-local -426.47292 -410.31152 -410.88739 10.99689 8.26322 6.44389 + augment 215.18257 213.08503 214.22220 -0.67528 -1.83706 -1.06945 + Kinetic 7184.99608 7152.00710 7176.19910 -3.70089 -33.82096 -20.50445 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 1.69026 -3.26929 13.89144 13.35699 -13.92422 -6.47317 + in kB 2.98912 -5.78152 24.56613 23.62099 -24.62411 -11.44738 + external pressure = 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2) --------------------------------------- +--------------------------------------- Iteration 2175( 3) --------------------------------------- +--------------------------------------- Iteration 2175( 4) --------------------------------------- +--------------------------------------- Iteration 2175( 5) --------------------------------------- +--------------------------------------- Iteration 2175( 6) --------------------------------------- +--------------------------------------- Iteration 2175( 7) --------------------------------------- +--------------------------------------- Iteration 2175( 8) --------------------------------------- +--------------------------------------- Iteration 2175( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.08178 -4690.07304 -4778.19726 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.13048910 eV + + energy without entropy= -554.13048910 energy(sigma->0) = -554.13048910 +--------------------------------------- Iteration 2178( 1) --------------------------------------- +--------------------------------------- Iteration 2178( 2) --------------------------------------- +--------------------------------------- Iteration 2178( 3) --------------------------------------- +--------------------------------------- Iteration 2178( 4) --------------------------------------- +--------------------------------------- Iteration 2178( 5) --------------------------------------- +--------------------------------------- Iteration 2178( 6) --------------------------------------- +--------------------------------------- Iteration 2178( 7) --------------------------------------- +--------------------------------------- Iteration 2178( 8) --------------------------------------- +--------------------------------------- Iteration 2178( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4883.90511 -4713.54751 -4810.41315 219.73812 403.07248 133.95169 + Hartree 3082.95905 3192.94279 3056.93815 98.38634 193.92687 -1.72796 + E(xc) -1792.98610 -1792.95660 -1792.84821 -0.31529 0.11703 0.07735 + Local -3929.25669 -4202.06184 -3978.29639 -311.62399 -578.72812 -119.54331 + n-local -421.98246 -416.89789 -416.75382 9.54430 9.74395 9.59787 + augment 215.44578 213.86319 215.00295 -0.72259 -2.10040 -1.55177 + Kinetic 7183.08659 7151.61287 7175.44182 -4.36327 -38.20790 -27.74089 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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2181( 5) --------------------------------------- +--------------------------------------- Iteration 2181( 6) --------------------------------------- +--------------------------------------- Iteration 2181( 7) --------------------------------------- +--------------------------------------- Iteration 2181( 8) --------------------------------------- +--------------------------------------- Iteration 2181( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.96666 -4719.78790 -4816.53856 219.19984 412.37722 146.84016 + Hartree 3087.61042 3181.98208 3052.95014 118.23708 196.51165 9.46263 + E(xc) -1793.35715 -1793.29364 -1793.06750 -0.13471 0.07275 0.05900 + Local -3940.78058 -4183.47575 -3966.84115 -333.62138 -589.43374 -142.74385 + n-local -421.77367 -416.98045 -418.06773 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--------------------------------------- +--------------------------------------- Iteration 2182( 8) --------------------------------------- +--------------------------------------- Iteration 2182( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.66076 -4717.87192 -4811.21418 221.57966 406.22195 147.71102 + Hartree 3088.14251 3181.84462 3051.77813 125.76537 195.42739 11.40523 + E(xc) -1793.48837 -1793.44836 -1793.22146 -0.08607 0.06050 0.06445 + Local -3935.89476 -4185.25505 -3969.63193 -344.57309 -582.57570 -145.57523 + n-local -422.62877 -416.78516 -417.57508 5.69011 10.26987 10.06214 + augment 215.87639 214.18888 215.01926 -0.52714 -2.05891 -1.70897 + Kinetic 7188.27231 7154.28683 7172.92787 -2.92361 -37.38038 -30.08300 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.24070438 eV + + energy without entropy= -554.24070438 energy(sigma->0) = -554.24070438 +--------------------------------------- Iteration 2183( 1) --------------------------------------- +--------------------------------------- Iteration 2183( 2) --------------------------------------- +--------------------------------------- Iteration 2183( 3) --------------------------------------- +--------------------------------------- Iteration 2183( 4) --------------------------------------- +--------------------------------------- Iteration 2183( 5) --------------------------------------- +--------------------------------------- Iteration 2183( 6) --------------------------------------- +--------------------------------------- Iteration 2183( 7) --------------------------------------- +--------------------------------------- Iteration 2183( 8) --------------------------------------- +--------------------------------------- Iteration 2183( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.80069 -4713.52100 -4803.86778 227.76263 394.00534 146.70001 + Hartree 3087.72183 3185.15190 3050.13954 134.33564 192.52871 11.67111 + E(xc) -1793.61514 -1793.59417 -1793.39456 -0.05698 0.05752 0.07408 + Local -3927.54649 -4193.36011 -3973.69691 -360.14106 -568.31970 -144.91931 + n-local -423.24594 -416.72756 -416.61279 5.24423 9.95537 9.91075 + augment 216.00016 214.22958 214.93275 -0.47406 -1.99781 -1.71541 + Kinetic 7189.95660 7155.04377 7172.29747 -2.40146 -36.37597 -30.14471 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.24314 -6.00477 6.57053 4.26893 -10.14654 -8.42348 + in kB 19.88278 -10.61905 11.61956 7.54933 -17.94351 -14.89638 + external pressure = 6.96 kB 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--------------------------------------- +--------------------------------------- Iteration 2184( 3) --------------------------------------- +--------------------------------------- Iteration 2184( 4) --------------------------------------- +--------------------------------------- Iteration 2184( 5) --------------------------------------- +--------------------------------------- Iteration 2184( 6) --------------------------------------- +--------------------------------------- Iteration 2184( 7) --------------------------------------- +--------------------------------------- Iteration 2184( 8) --------------------------------------- +--------------------------------------- Iteration 2184( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.67998 -4705.45326 -4796.04952 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Iteration 2186( 7) --------------------------------------- +--------------------------------------- Iteration 2186( 8) --------------------------------------- +--------------------------------------- Iteration 2186( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.47661 -4671.07440 -4784.63219 273.93223 328.62598 138.41255 + Hartree 3080.24196 3222.51533 3041.38154 167.97005 172.04384 5.21461 + E(xc) -1794.05893 -1794.10675 -1794.04252 -0.08624 0.09782 0.10254 + Local -3886.05773 -4275.50699 -3979.70966 -440.43627 -486.96563 -130.35455 + n-local -425.88097 -416.37956 -413.50875 5.97920 7.44857 9.41547 + augment 216.35515 214.29887 214.70770 -0.38883 -1.77276 -1.72895 + Kinetic 7194.49271 7157.39466 7171.88875 -1.53129 -33.30155 -29.72070 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2188( 3) --------------------------------------- +--------------------------------------- Iteration 2188( 4) --------------------------------------- +--------------------------------------- Iteration 2188( 5) --------------------------------------- +--------------------------------------- Iteration 2188( 6) --------------------------------------- +--------------------------------------- Iteration 2188( 7) --------------------------------------- +--------------------------------------- Iteration 2188( 8) --------------------------------------- +--------------------------------------- Iteration 2188( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.98283 -4607.61074 -4786.08635 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-554.30382591 eV + + energy without entropy= -554.30382591 energy(sigma->0) = -554.30382591 +--------------------------------------- Iteration 2191( 1) --------------------------------------- +--------------------------------------- Iteration 2191( 2) --------------------------------------- +--------------------------------------- Iteration 2191( 3) --------------------------------------- +--------------------------------------- Iteration 2191( 4) --------------------------------------- +--------------------------------------- Iteration 2191( 5) --------------------------------------- +--------------------------------------- Iteration 2191( 6) --------------------------------------- +--------------------------------------- Iteration 2191( 7) --------------------------------------- +--------------------------------------- Iteration 2191( 8) --------------------------------------- +--------------------------------------- Iteration 2191( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.40850 -4487.34940 -4831.85047 400.64553 251.47122 127.87594 + Hartree 3075.20244 3337.45853 3008.94053 236.56231 128.48962 -1.45953 + E(xc) -1795.32826 -1795.80927 -1795.65228 -0.20704 0.02583 0.07725 + Local -3833.95248 -4569.74237 -3901.36787 -633.54918 -367.85901 -113.49084 + n-local -428.62866 -408.71309 -410.58139 9.42222 6.96280 9.04042 + augment 216.54302 213.85343 214.65106 -0.57960 -1.81166 -1.56549 + Kinetic 7203.28124 7161.37524 7180.23315 -4.99024 -33.75086 -25.61278 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.48161 7.84589 21.14554 7.30399 -16.47207 -5.13502 + in kB 20.30450 13.87496 37.39455 12.91664 -29.12981 -9.08096 + external pressure = 23.86 kB 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--------------------------------------- +--------------------------------------- Iteration 2192( 3) --------------------------------------- +--------------------------------------- Iteration 2192( 4) --------------------------------------- +--------------------------------------- Iteration 2192( 5) --------------------------------------- +--------------------------------------- Iteration 2192( 6) --------------------------------------- +--------------------------------------- Iteration 2192( 7) --------------------------------------- +--------------------------------------- Iteration 2192( 8) --------------------------------------- +--------------------------------------- Iteration 2192( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.25644 -4452.35884 -4861.10405 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Iteration 2194( 7) --------------------------------------- +--------------------------------------- Iteration 2194( 8) --------------------------------------- +--------------------------------------- Iteration 2194( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.36988 -4402.14951 -4932.98108 451.11547 268.69234 102.05400 + Hartree 3100.79028 3366.65661 2964.91398 259.61286 119.79888 -3.63068 + E(xc) -1795.68630 -1796.36052 -1795.94825 -0.25591 -0.10664 0.11678 + Local -3889.92816 -4678.26962 -3762.50825 -704.40961 -371.89198 -89.09471 + n-local -428.74087 -404.39363 -414.31052 11.15488 10.00391 7.13030 + augment 216.54399 213.64032 215.00809 -0.78983 -2.06609 -1.19218 + Kinetic 7204.88915 7160.19804 7185.09737 -7.67853 -36.64180 -20.18764 + Fock 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 2196( 2) --------------------------------------- +--------------------------------------- Iteration 2196( 3) --------------------------------------- +--------------------------------------- Iteration 2196( 4) --------------------------------------- +--------------------------------------- Iteration 2196( 5) --------------------------------------- +--------------------------------------- Iteration 2196( 6) --------------------------------------- +--------------------------------------- Iteration 2196( 7) --------------------------------------- +--------------------------------------- Iteration 2196( 8) --------------------------------------- +--------------------------------------- Iteration 2196( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2198( 6) --------------------------------------- +--------------------------------------- Iteration 2198( 7) --------------------------------------- +--------------------------------------- Iteration 2198( 8) --------------------------------------- +--------------------------------------- Iteration 2198( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4847.98639 -4405.03111 -5049.35721 452.76544 313.94921 58.65610 + Hartree 3149.49814 3353.56190 2912.41894 265.06820 127.55222 -12.24361 + E(xc) -1795.92586 -1796.62009 -1795.87644 -0.12050 -0.18600 0.17006 + Local -4037.87878 -4660.97025 -3600.65694 -710.39594 -420.29406 -43.12722 + n-local -424.59107 -402.05672 -419.18738 9.33521 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72353584 eV + + energy without entropy= -554.72353584 energy(sigma->0) = -554.72353584 +--------------------------------------- Iteration 2199( 1) --------------------------------------- +--------------------------------------- Iteration 2199( 2) --------------------------------------- +--------------------------------------- Iteration 2199( 3) --------------------------------------- +--------------------------------------- Iteration 2199( 4) --------------------------------------- +--------------------------------------- Iteration 2199( 5) --------------------------------------- +--------------------------------------- Iteration 2199( 6) --------------------------------------- +--------------------------------------- Iteration 2199( 7) --------------------------------------- +--------------------------------------- Iteration 2199( 8) --------------------------------------- +--------------------------------------- Iteration 2199( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4822.36783 -4429.11297 -5056.94270 447.44881 326.12203 51.25034 + Hartree 3157.12763 3346.98139 2905.80011 263.79181 131.91312 -14.87769 + E(xc) -1795.90174 -1796.51203 -1795.78242 -0.09814 -0.21227 0.17551 + Local -4069.01847 -4632.53962 -3586.51525 -703.50542 -436.00978 -34.23004 + n-local -423.14780 -403.07366 -419.31863 9.00562 13.63614 3.91899 + augment 215.95552 213.57960 215.27632 -0.88565 -2.41810 -0.53580 + Kinetic 7200.93038 7162.79698 7187.17813 -10.50488 -40.84226 -10.16115 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2201( 3) --------------------------------------- +--------------------------------------- Iteration 2201( 4) --------------------------------------- +--------------------------------------- Iteration 2201( 5) --------------------------------------- +--------------------------------------- Iteration 2201( 6) --------------------------------------- +--------------------------------------- Iteration 2201( 7) --------------------------------------- +--------------------------------------- Iteration 2201( 8) --------------------------------------- +--------------------------------------- Iteration 2201( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4784.66306 -4497.36793 -5038.17474 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Iteration 2203( 7) --------------------------------------- +--------------------------------------- Iteration 2203( 8) --------------------------------------- +--------------------------------------- Iteration 2203( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4776.04888 -4570.67120 -4983.76756 420.70075 352.25373 49.32461 + Hartree 3163.06820 3323.34750 2904.81836 255.22726 149.41378 -17.20759 + E(xc) -1795.56214 -1795.62593 -1795.47410 -0.10166 -0.27523 0.14940 + Local -4115.63417 -4483.96417 -3649.08454 -668.23837 -480.14093 -31.59821 + n-local -418.39411 -412.01861 -412.17888 8.75029 14.79309 3.49659 + augment 215.43798 214.06326 214.30862 -0.90376 -2.37768 -0.36122 + Kinetic 7197.71392 7170.95629 7175.32304 -10.87043 -38.83556 -7.44924 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2207( 6) --------------------------------------- +--------------------------------------- Iteration 2207( 7) --------------------------------------- +--------------------------------------- Iteration 2207( 8) --------------------------------------- +--------------------------------------- Iteration 2207( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4862.87437 -4635.71550 -4849.79140 420.46102 330.37475 70.34736 + Hartree 3142.95270 3303.71304 2929.89518 258.98566 151.81696 -1.74329 + E(xc) -1794.56564 -1794.75801 -1795.04591 -0.15457 -0.18065 0.16374 + Local -4016.74395 -4405.96995 -3794.75445 -673.76838 -465.39902 -67.98808 + n-local -424.04371 -414.85068 -401.69451 9.30559 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--------------------------------------- +--------------------------------------- Iteration 2208( 8) --------------------------------------- +--------------------------------------- Iteration 2208( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.62200 -4630.06968 -4827.13968 429.66816 324.14115 73.11649 + Hartree 3137.15038 3299.88417 2937.18463 262.04359 151.87810 1.91985 + E(xc) -1794.32471 -1794.64988 -1794.94462 -0.19413 -0.14069 0.19015 + Local -3983.47043 -4406.43132 -3822.94031 -685.59709 -460.25015 -74.50637 + n-local -426.35824 -413.87823 -400.28934 10.14122 11.19211 3.51522 + augment 215.77511 214.07392 212.61693 -0.97614 -1.87697 -0.56809 + Kinetic 7201.77214 7173.84158 7156.53381 -10.86771 -32.05238 -9.73618 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.97581972 eV + + energy without entropy= -554.97581972 energy(sigma->0) = -554.97581972 +--------------------------------------- Iteration 2209( 1) --------------------------------------- +--------------------------------------- Iteration 2209( 2) --------------------------------------- +--------------------------------------- Iteration 2209( 3) --------------------------------------- +--------------------------------------- Iteration 2209( 4) --------------------------------------- +--------------------------------------- Iteration 2209( 5) --------------------------------------- +--------------------------------------- Iteration 2209( 6) --------------------------------------- +--------------------------------------- Iteration 2209( 7) --------------------------------------- +--------------------------------------- Iteration 2209( 8) --------------------------------------- +--------------------------------------- Iteration 2209( 9) --------------------------------------- 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Iteration 2210( 2) --------------------------------------- +--------------------------------------- Iteration 2210( 3) --------------------------------------- +--------------------------------------- Iteration 2210( 4) --------------------------------------- +--------------------------------------- Iteration 2210( 5) --------------------------------------- +--------------------------------------- Iteration 2210( 6) --------------------------------------- +--------------------------------------- Iteration 2210( 7) --------------------------------------- +--------------------------------------- Iteration 2210( 8) --------------------------------------- +--------------------------------------- Iteration 2210( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.60626 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--------------------------------------- +--------------------------------------- Iteration 2211( 5) --------------------------------------- +--------------------------------------- Iteration 2211( 6) --------------------------------------- +--------------------------------------- Iteration 2211( 7) --------------------------------------- +--------------------------------------- Iteration 2211( 8) --------------------------------------- +--------------------------------------- Iteration 2211( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.02813 -4580.06355 -4815.80027 466.49213 316.28550 82.65746 + Hartree 3124.37074 3296.84291 2952.28554 269.67139 155.21159 8.23356 + E(xc) -1794.15829 -1794.71737 -1794.83994 -0.34925 0.02610 0.22946 + Local -3917.67421 -4445.83045 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Iteration 2212( 6) --------------------------------------- +--------------------------------------- Iteration 2212( 7) --------------------------------------- +--------------------------------------- Iteration 2212( 8) --------------------------------------- +--------------------------------------- Iteration 2212( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.05624 -4558.17105 -4829.53300 475.81923 318.94101 88.98904 + Hartree 3121.06812 3299.12858 2955.05071 271.21951 156.22385 9.68470 + E(xc) -1794.28423 -1794.85051 -1794.86429 -0.38334 0.05831 0.21704 + Local -3909.75968 -4467.11378 -3841.76237 -735.25948 -461.89073 -95.96792 + n-local -429.24517 -408.83941 -402.80918 14.19956 8.29173 3.74101 + augment 216.06891 213.69312 212.81706 -1.30743 -1.70902 -0.78193 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.58340190 eV + + energy without entropy= -554.58340190 energy(sigma->0) = -554.58340190 +--------------------------------------- Iteration 2213( 1) --------------------------------------- +--------------------------------------- Iteration 2213( 2) --------------------------------------- +--------------------------------------- Iteration 2213( 3) --------------------------------------- +--------------------------------------- Iteration 2213( 4) --------------------------------------- +--------------------------------------- Iteration 2213( 5) --------------------------------------- +--------------------------------------- Iteration 2213( 6) --------------------------------------- +--------------------------------------- Iteration 2213( 7) --------------------------------------- +--------------------------------------- Iteration 2213( 8) --------------------------------------- +--------------------------------------- Iteration 2213( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.92602 -4537.36984 -4848.34836 480.91900 323.95576 97.22830 + Hartree 3117.27199 3302.49011 2957.58257 272.58858 156.54288 11.39896 + E(xc) -1794.44167 -1794.98988 -1794.87928 -0.39218 0.06607 0.19295 + Local -3906.66305 -4488.56913 -3828.36754 -740.60939 -466.64793 -104.92011 + n-local -428.05842 -407.70624 -405.08465 14.44896 8.51675 4.35160 + augment 216.09598 213.61475 213.07969 -1.36395 -1.75559 -0.84327 + Kinetic 7206.49493 7166.77668 7161.22553 -14.98697 -32.05829 -13.89884 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 2214( 1) --------------------------------------- +--------------------------------------- Iteration 2214( 2) --------------------------------------- +--------------------------------------- Iteration 2214( 3) --------------------------------------- +--------------------------------------- Iteration 2214( 4) --------------------------------------- +--------------------------------------- Iteration 2214( 5) --------------------------------------- +--------------------------------------- Iteration 2214( 6) --------------------------------------- +--------------------------------------- Iteration 2214( 7) --------------------------------------- +--------------------------------------- Iteration 2214( 8) --------------------------------------- +--------------------------------------- Iteration 2214( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2217( 8) --------------------------------------- +--------------------------------------- Iteration 2217( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.58566 -4509.34455 -4902.65229 454.14437 343.67805 134.70717 + Hartree 3090.60798 3314.71144 2985.05293 277.96933 149.70358 22.20009 + E(xc) -1795.00655 -1795.23433 -1794.82041 -0.21706 0.02095 0.05210 + Local -3907.99141 -4524.93793 -3812.71070 -721.33742 -476.19403 -150.90974 + n-local -423.06164 -408.46888 -414.36818 10.71746 10.94936 7.32219 + augment 216.13945 213.74935 214.25847 -1.23136 -2.03129 -0.98315 + Kinetic 7204.20624 7162.69387 7170.59749 -14.75044 -35.03954 -14.52684 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2220( 4) --------------------------------------- +--------------------------------------- Iteration 2220( 5) --------------------------------------- +--------------------------------------- Iteration 2220( 6) --------------------------------------- +--------------------------------------- Iteration 2220( 7) --------------------------------------- +--------------------------------------- Iteration 2220( 8) --------------------------------------- +--------------------------------------- Iteration 2220( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.89453 -4554.94197 -4852.48131 409.92312 333.03602 146.92228 + Hartree 3052.92012 3306.82119 3037.56978 271.83793 134.04972 32.22805 + E(xc) -1795.29551 -1795.19551 -1794.96582 -0.15171 0.01911 0.00107 + Local 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Iteration 2221( 6) --------------------------------------- +--------------------------------------- Iteration 2221( 7) --------------------------------------- +--------------------------------------- Iteration 2221( 8) --------------------------------------- +--------------------------------------- Iteration 2221( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.54477 -4573.85244 -4819.27862 395.24051 324.26135 146.19855 + Hartree 3036.78546 3299.31788 3057.54018 265.69819 126.93500 34.97500 + E(xc) -1795.30174 -1795.17767 -1795.04251 -0.16948 0.01470 0.00945 + Local -3825.46861 -4451.88373 -3968.46122 -655.70143 -432.70342 -177.38981 + n-local -420.60006 -414.35324 -414.08190 7.78069 11.31378 7.75143 + augment 215.96635 214.30324 214.56842 -0.87631 -2.07335 -0.84024 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.31017111 eV + + energy without entropy= -554.31017111 energy(sigma->0) = -554.31017111 +--------------------------------------- Iteration 2222( 1) --------------------------------------- +--------------------------------------- Iteration 2222( 2) --------------------------------------- +--------------------------------------- Iteration 2222( 3) --------------------------------------- +--------------------------------------- Iteration 2222( 4) --------------------------------------- +--------------------------------------- Iteration 2222( 5) --------------------------------------- +--------------------------------------- Iteration 2222( 6) --------------------------------------- +--------------------------------------- Iteration 2222( 7) --------------------------------------- +--------------------------------------- Iteration 2222( 8) --------------------------------------- +--------------------------------------- Iteration 2222( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.37662 -4591.14162 -4781.81972 380.75649 313.03878 143.67040 + Hartree 3019.53473 3290.01697 3076.47179 257.25901 119.30728 36.83576 + E(xc) -1795.25996 -1795.17222 -1795.13080 -0.19939 0.01130 0.02544 + Local -3780.82295 -4426.76157 -4022.83784 -633.61444 -413.58434 -177.71654 + n-local -421.82622 -415.06295 -412.62102 7.67843 11.09081 7.20316 + augment 215.98271 214.41716 214.48711 -0.80003 -2.04789 -0.78812 + Kinetic 7200.02578 7168.54716 7172.10093 -7.73491 -34.52347 -11.26462 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 25.03027 1.61575 7.42326 3.34517 -6.70753 -2.03453 + in kB 44.26445 2.85735 13.12756 5.91572 -11.86184 -3.59794 + external pressure = 20.08 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -2.163171 -2.144836 -0.891048 + 4.59232 4.68737 3.09957 0.364299 0.043371 -0.095665 + 0.05805 0.04089 6.97449 -0.208309 -1.185788 -0.471109 + -0.40558 1.77539 2.97864 2.036258 0.048075 0.765004 + 2.61834 2.46609 9.67766 -0.595006 -0.472532 -0.849323 + -3.51684 7.98933 9.57165 1.766845 2.237333 -0.368371 + 7.46290 0.30227 5.00827 -1.273475 0.755970 -1.095608 + 2.94896 3.95565 5.24271 0.013739 -1.015558 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10.70309 -1.124650 0.192611 0.140240 + 7.43190 4.14510 8.41069 -0.570691 -1.976217 0.436699 + 5.18932 1.59233 3.22856 0.379612 -0.055287 1.450959 + 7.88377 0.13450 10.32547 -0.918286 -1.101812 -0.217502 + 6.00387 0.88583 5.57634 1.220386 -0.364984 0.590800 + 1.93743 3.44887 0.00485 -0.752979 0.123712 0.912758 + 4.76738 5.09057 8.27153 0.322174 0.398451 1.171644 + 0.62602 8.17288 8.78183 -0.582712 -1.430786 0.938580 + 1.41850 3.47253 5.55430 -0.436403 -0.346754 0.664201 + 4.25413 1.33998 0.77850 0.493206 -1.213445 -0.364591 + ----------------------------------------------------------------------------------- + total drift: 0.123931 -0.019707 -0.001903 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.28753633 eV + + energy without entropy= -554.28753633 energy(sigma->0) = -554.28753633 +--------------------------------------- Iteration 2223( 1) --------------------------------------- +--------------------------------------- Iteration 2223( 2) --------------------------------------- +--------------------------------------- Iteration 2223( 3) --------------------------------------- +--------------------------------------- Iteration 2223( 4) --------------------------------------- +--------------------------------------- Iteration 2223( 5) --------------------------------------- +--------------------------------------- Iteration 2223( 6) --------------------------------------- +--------------------------------------- Iteration 2223( 7) --------------------------------------- +--------------------------------------- Iteration 2223( 8) --------------------------------------- +--------------------------------------- Iteration 2223( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 2224( 3) --------------------------------------- +--------------------------------------- Iteration 2224( 4) --------------------------------------- +--------------------------------------- Iteration 2224( 5) --------------------------------------- +--------------------------------------- Iteration 2224( 6) --------------------------------------- +--------------------------------------- Iteration 2224( 7) --------------------------------------- +--------------------------------------- Iteration 2224( 8) --------------------------------------- +--------------------------------------- Iteration 2224( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.43210 -4616.87374 -4706.60278 351.85413 281.71180 135.57484 + Hartree 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--------------------------------------- +--------------------------------------- Iteration 2225( 6) --------------------------------------- +--------------------------------------- Iteration 2225( 7) --------------------------------------- +--------------------------------------- Iteration 2225( 8) --------------------------------------- +--------------------------------------- Iteration 2225( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5077.66119 -4625.07659 -4674.46523 337.25955 260.67059 131.06643 + Hartree 2969.64675 3260.23776 3118.57143 219.96731 94.58138 34.54262 + E(xc) -1795.06052 -1795.27560 -1795.45309 -0.31846 0.05665 0.07936 + Local -3628.05203 -4365.27853 -4164.86302 -553.63132 -337.68553 -164.59018 + n-local -427.41535 -414.85398 -406.76366 8.32709 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--------------------------------------- +--------------------------------------- Iteration 2226( 8) --------------------------------------- +--------------------------------------- Iteration 2226( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.70647 -4630.87094 -4648.82725 322.50476 235.93910 126.61107 + Hartree 2956.58964 3252.41977 3127.03289 204.85419 85.25534 31.16112 + E(xc) -1795.05989 -1795.35548 -1795.57709 -0.35963 0.09174 0.09803 + Local -3585.74461 -4352.02826 -4197.01662 -523.54996 -304.93205 -156.78306 + n-local -428.71964 -414.50213 -405.33326 8.62894 7.72979 5.91123 + augment 216.34166 214.69920 213.97108 -0.60922 -1.76994 -0.73618 + Kinetic 7200.75376 7173.87767 7166.94243 -4.36924 -31.26835 -11.17049 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2228( 3) --------------------------------------- +--------------------------------------- Iteration 2228( 4) --------------------------------------- +--------------------------------------- Iteration 2228( 5) --------------------------------------- +--------------------------------------- Iteration 2228( 6) --------------------------------------- +--------------------------------------- Iteration 2228( 7) --------------------------------------- +--------------------------------------- Iteration 2228( 8) --------------------------------------- +--------------------------------------- Iteration 2228( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5144.46749 -4638.28294 -4621.75984 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+--------------------------------------- Iteration 2230( 7) --------------------------------------- +--------------------------------------- Iteration 2230( 8) --------------------------------------- +--------------------------------------- Iteration 2230( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5140.96062 -4642.93455 -4628.57805 262.73213 123.24520 113.34683 + Hartree 2935.58679 3236.02936 3137.83920 147.78589 40.59234 12.56188 + E(xc) -1795.45626 -1795.67433 -1795.94214 -0.46398 0.18693 0.18722 + Local -3533.85663 -4324.60184 -4226.74171 -405.58874 -154.66764 -123.67608 + n-local -427.20270 -413.49024 -403.67257 9.87703 3.45940 5.09553 + augment 216.21137 214.50425 213.61107 -0.51347 -1.35128 -0.84478 + Kinetic 7202.10105 7175.64338 7167.89241 -1.74065 -26.60278 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Iteration 2232( 1) --------------------------------------- +--------------------------------------- Iteration 2232( 2) --------------------------------------- +--------------------------------------- Iteration 2232( 3) --------------------------------------- +--------------------------------------- Iteration 2232( 4) --------------------------------------- +--------------------------------------- Iteration 2232( 5) --------------------------------------- +--------------------------------------- Iteration 2232( 6) --------------------------------------- +--------------------------------------- Iteration 2232( 7) --------------------------------------- +--------------------------------------- Iteration 2232( 8) --------------------------------------- +--------------------------------------- Iteration 2232( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2234( 5) --------------------------------------- +--------------------------------------- Iteration 2234( 6) --------------------------------------- +--------------------------------------- Iteration 2234( 7) --------------------------------------- +--------------------------------------- Iteration 2234( 8) --------------------------------------- +--------------------------------------- Iteration 2234( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5071.76504 -4641.67601 -4699.79325 183.77875 75.87122 106.36399 + Hartree 2949.94236 3224.85619 3134.55175 106.51409 6.38303 -11.22065 + E(xc) -1795.79038 -1795.76473 -1795.81620 -0.27518 0.04993 0.07301 + Local -3612.25855 -4312.43304 -4160.61053 -288.82907 -75.44090 -88.83041 + n-local -420.16960 -410.39035 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--------------------------------------- +--------------------------------------- Iteration 2235( 8) --------------------------------------- +--------------------------------------- Iteration 2235( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.41238 -4639.84751 -4716.43642 161.80916 82.64965 98.25060 + Hartree 2955.07717 3220.13095 3136.58938 97.48651 3.67914 -20.47885 + E(xc) -1795.82385 -1795.80054 -1795.76982 -0.20196 -0.01390 0.02302 + Local -3633.49082 -4308.24389 -4148.74557 -259.32365 -78.55256 -70.36293 + n-local -418.88194 -409.11327 -408.92134 4.60665 5.81921 7.92006 + augment 215.37516 213.61622 213.91519 -0.14211 -1.31910 -1.02562 + Kinetic 7198.86103 7170.17931 7178.15120 1.85892 -26.31855 -15.51819 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 2237( 3) --------------------------------------- +--------------------------------------- Iteration 2237( 4) --------------------------------------- +--------------------------------------- Iteration 2237( 5) --------------------------------------- +--------------------------------------- Iteration 2237( 6) --------------------------------------- +--------------------------------------- Iteration 2237( 7) --------------------------------------- +--------------------------------------- Iteration 2237( 8) --------------------------------------- +--------------------------------------- Iteration 2237( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.11056 -4637.57466 -4735.58178 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+--------------------------------------- Iteration 2238( 5) --------------------------------------- +--------------------------------------- Iteration 2238( 6) --------------------------------------- +--------------------------------------- Iteration 2238( 7) --------------------------------------- +--------------------------------------- Iteration 2238( 8) --------------------------------------- +--------------------------------------- Iteration 2238( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5024.00476 -4637.60074 -4737.25424 111.11670 134.60375 40.13135 + Hartree 2971.39116 3198.02976 3152.17197 73.51624 16.63427 -56.18994 + E(xc) -1795.74901 -1795.93671 -1795.68852 -0.08709 -0.11804 -0.00790 + Local -3678.90048 -4283.45752 -4150.21538 -187.53086 -139.66819 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2239( 7) --------------------------------------- +--------------------------------------- Iteration 2239( 8) --------------------------------------- +--------------------------------------- Iteration 2239( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.14856 -4638.05392 -4734.80470 101.65268 157.31197 12.85675 + Hartree 2977.95955 3188.76293 3158.72577 67.07095 27.49205 -69.00030 + E(xc) -1795.66712 -1795.98036 -1795.68351 -0.08516 -0.10959 0.01414 + Local -3688.97791 -4272.01296 -4160.46156 -171.78976 -172.22132 62.17332 + n-local -419.16440 -404.25511 -411.22338 1.91985 9.52598 6.18918 + augment 215.03598 212.99943 214.24747 0.04581 -1.69539 -0.83831 + Kinetic 7196.25240 7164.57772 7186.22723 3.73177 -30.84537 -14.48866 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2243( 7) --------------------------------------- +--------------------------------------- Iteration 2243( 8) --------------------------------------- +--------------------------------------- Iteration 2243( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.14757 -4629.96693 -4716.50528 99.72914 241.65524 -91.17405 + Hartree 3013.16970 3167.34508 3177.06451 52.06604 79.30982 -110.31232 + E(xc) -1795.65411 -1796.38696 -1795.91703 -0.15959 -0.04709 0.17860 + Local -3737.34404 -4252.99560 -4199.11857 -151.61261 -305.05969 200.72402 + n-local -422.54667 -400.03886 -411.88078 3.75980 10.50341 1.43240 + augment 215.26027 212.56773 214.57104 -0.10427 -2.02358 -0.39545 + Kinetic 7199.94307 7159.16457 7190.74473 2.29835 -35.82430 -10.07430 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2248( 8) --------------------------------------- +--------------------------------------- Iteration 2248( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.43920 -4572.38215 -4725.35462 144.37474 285.64382 -127.85859 + Hartree 3041.47088 3210.66588 3178.54340 68.44798 113.66368 -118.47264 + E(xc) -1796.59251 -1797.05263 -1796.68917 -0.15668 -0.08816 0.30813 + Local -3792.39074 -4352.62711 -4191.66022 -208.34889 -383.21422 242.36043 + n-local -421.95121 -400.60935 -413.64369 5.47800 11.47136 -1.00775 + augment 215.76594 212.41437 214.98806 -0.43909 -2.13911 -0.21515 + Kinetic 7209.64547 7153.80666 7196.84803 -3.96502 -36.74852 -7.88332 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 25.28145 10.98848 19.80461 5.39105 -11.41115 -12.76890 + in kB 44.70864 19.43242 35.02320 9.53372 -20.17990 -22.58099 + external pressure = 33.05 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.807169 2.352250 -0.795984 + 4.62287 4.94557 3.17999 0.803831 -0.153155 -1.339353 + 4.87845 8.30989 6.95138 0.126413 0.346975 -1.036779 + -0.32351 1.63841 2.91173 0.393768 0.700109 -1.412247 + 2.57484 2.49802 9.53722 -1.469860 -0.711054 0.862161 + -3.47486 8.00623 9.56548 -0.667833 0.492631 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= -555.62142536 eV + + energy without entropy= -555.62142536 energy(sigma->0) = -555.62142536 +--------------------------------------- Iteration 2249( 1) --------------------------------------- +--------------------------------------- Iteration 2249( 2) --------------------------------------- +--------------------------------------- Iteration 2249( 3) --------------------------------------- +--------------------------------------- Iteration 2249( 4) --------------------------------------- +--------------------------------------- Iteration 2249( 5) --------------------------------------- +--------------------------------------- Iteration 2249( 6) --------------------------------------- +--------------------------------------- Iteration 2249( 7) --------------------------------------- +--------------------------------------- Iteration 2249( 8) --------------------------------------- +--------------------------------------- Iteration 2249( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.15907 -4554.00733 -4727.17237 157.58962 288.16342 -116.99850 + Hartree 3041.73905 3223.45155 3180.68821 75.51481 116.96694 -113.16246 + E(xc) -1796.92050 -1797.28573 -1796.93836 -0.16007 -0.09227 0.31078 + Local -3792.10270 -4383.38722 -4192.27984 -228.02337 -389.67255 226.74823 + n-local -421.26425 -400.50342 -413.80226 5.91005 11.41034 -0.77082 + augment 215.88643 212.40764 215.08192 -0.50810 -2.10393 -0.26874 + Kinetic 7212.20168 7153.14570 7198.50551 -5.21628 -36.06614 -8.64441 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 28.15345 10.59401 20.85562 5.10666 -11.39420 -12.78590 + in kB 49.78758 18.73484 36.88184 9.03080 -20.14992 -22.61105 + external pressure 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Iteration 2250( 2) --------------------------------------- +--------------------------------------- Iteration 2250( 3) --------------------------------------- +--------------------------------------- Iteration 2250( 4) --------------------------------------- +--------------------------------------- Iteration 2250( 5) --------------------------------------- +--------------------------------------- Iteration 2250( 6) --------------------------------------- +--------------------------------------- Iteration 2250( 7) --------------------------------------- +--------------------------------------- Iteration 2250( 8) --------------------------------------- +--------------------------------------- Iteration 2250( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.62013 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--------------------------------------- +--------------------------------------- Iteration 2251( 5) --------------------------------------- +--------------------------------------- Iteration 2251( 6) --------------------------------------- +--------------------------------------- Iteration 2251( 7) --------------------------------------- +--------------------------------------- Iteration 2251( 8) --------------------------------------- +--------------------------------------- Iteration 2251( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.38898 -4518.15844 -4721.42332 187.12022 295.90112 -78.50655 + Hartree 3039.35429 3245.77941 3187.08356 90.49456 123.84739 -97.95162 + E(xc) -1797.57711 -1797.83916 -1797.50872 -0.19329 -0.11294 0.28171 + Local -3777.47825 -4440.11208 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Iteration 2252( 6) --------------------------------------- +--------------------------------------- Iteration 2252( 7) --------------------------------------- +--------------------------------------- Iteration 2252( 8) --------------------------------------- +--------------------------------------- Iteration 2252( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.28125 -4504.28091 -4712.52731 201.97968 302.18908 -52.08276 + Hartree 3037.71333 3254.00052 3189.65927 97.43428 128.43697 -89.19942 + E(xc) -1797.78269 -1798.06350 -1797.76425 -0.22227 -0.12569 0.23451 + Local -3764.14630 -4461.40041 -4215.49121 -292.29220 -416.17351 142.25161 + n-local -421.45082 -399.11125 -413.01398 7.57753 11.51468 2.11815 + augment 216.34967 212.37295 215.21898 -0.71888 -1.96567 -0.61909 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.16632402 eV + + energy without entropy= -555.16632402 energy(sigma->0) = -555.16632402 +--------------------------------------- Iteration 2253( 1) --------------------------------------- +--------------------------------------- Iteration 2253( 2) --------------------------------------- +--------------------------------------- Iteration 2253( 3) --------------------------------------- +--------------------------------------- Iteration 2253( 4) --------------------------------------- +--------------------------------------- Iteration 2253( 5) --------------------------------------- +--------------------------------------- Iteration 2253( 6) --------------------------------------- +--------------------------------------- Iteration 2253( 7) --------------------------------------- +--------------------------------------- Iteration 2253( 8) --------------------------------------- +--------------------------------------- Iteration 2253( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.15592 -4494.90078 -4699.99527 216.11077 309.45024 -22.66909 + Hartree 3036.32809 3259.96526 3190.92926 103.69991 134.16528 -80.40298 + E(xc) -1797.86148 -1798.20472 -1797.97275 -0.25882 -0.13071 0.16307 + Local -3748.55649 -4476.14178 -4227.98950 -311.92072 -429.28490 106.48928 + n-local -423.25545 -399.16679 -411.91943 8.32065 11.60170 4.01229 + augment 216.56113 212.41130 215.21971 -0.77815 -1.91175 -0.78735 + Kinetic 7222.14795 7152.11229 7202.38479 -8.49685 -32.28439 -15.05859 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.98064 12.84759 27.42963 6.67681 -8.39452 -8.25337 + in kB 56.55572 22.72015 48.50755 11.80751 -14.84518 -14.59556 + external pressure = 42.59 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.338389 1.609113 -1.073575 + 4.68053 4.94508 3.20039 -1.151137 0.779771 -0.006575 + 4.88713 8.25412 6.92136 -0.702276 3.744601 -0.141679 + -0.34090 1.65309 2.81353 1.241302 0.956392 1.189159 + 2.48659 2.44740 9.51322 1.179559 0.605773 1.256925 + -3.54047 8.04883 9.55257 1.574379 -1.463929 -0.087997 + 7.48763 0.25920 4.76326 -0.615696 0.882359 2.134751 + 2.91724 3.93746 5.35613 3.457642 -0.223386 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+--------------------------------------- Iteration 2254( 1) --------------------------------------- +--------------------------------------- Iteration 2254( 2) --------------------------------------- +--------------------------------------- Iteration 2254( 3) --------------------------------------- +--------------------------------------- Iteration 2254( 4) --------------------------------------- +--------------------------------------- Iteration 2254( 5) --------------------------------------- +--------------------------------------- Iteration 2254( 6) --------------------------------------- +--------------------------------------- Iteration 2254( 7) --------------------------------------- +--------------------------------------- Iteration 2254( 8) --------------------------------------- +--------------------------------------- Iteration 2254( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2255( 3) --------------------------------------- +--------------------------------------- Iteration 2255( 4) --------------------------------------- +--------------------------------------- Iteration 2255( 5) --------------------------------------- +--------------------------------------- Iteration 2255( 6) --------------------------------------- +--------------------------------------- Iteration 2255( 7) --------------------------------------- +--------------------------------------- Iteration 2255( 8) --------------------------------------- +--------------------------------------- Iteration 2255( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.33248 -4489.55967 -4671.99221 240.46680 322.54900 36.43025 + Hartree 3035.51209 3266.40511 3188.49738 114.86250 148.57167 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--------------------------------------- +--------------------------------------- Iteration 2256( 6) --------------------------------------- +--------------------------------------- Iteration 2256( 7) --------------------------------------- +--------------------------------------- Iteration 2256( 8) --------------------------------------- +--------------------------------------- Iteration 2256( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.94225 -4491.56104 -4662.68111 250.09217 326.16729 61.06215 + Hartree 3036.60147 3267.69344 3184.67791 120.62252 156.30798 -56.48593 + E(xc) -1797.64807 -1798.24247 -1798.37502 -0.38593 -0.04550 -0.08626 + Local -3712.61529 -4487.59515 -4253.21804 -360.72505 -469.55955 5.63176 + n-local -428.96561 -400.60248 -406.59931 10.43360 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--------------------------------------- +--------------------------------------- Iteration 2257( 8) --------------------------------------- +--------------------------------------- Iteration 2257( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.61057 -4494.90407 -4660.83720 257.09675 327.09744 79.28607 + Hartree 3038.84667 3267.85386 3179.06450 126.88100 163.56905 -49.71751 + E(xc) -1797.54480 -1798.19257 -1798.41876 -0.41176 0.01327 -0.13238 + Local -3712.46145 -4484.96380 -4248.27389 -373.85378 -478.68781 -18.49670 + n-local -429.95187 -401.15114 -405.37473 10.68490 8.80205 11.01212 + augment 217.04220 212.66517 215.03291 -0.81688 -1.62703 -1.28634 + Kinetic 7222.99160 7152.65366 7201.46803 -6.89624 -29.20646 -19.66131 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2259( 3) --------------------------------------- +--------------------------------------- Iteration 2259( 4) --------------------------------------- +--------------------------------------- Iteration 2259( 5) --------------------------------------- +--------------------------------------- Iteration 2259( 6) --------------------------------------- +--------------------------------------- Iteration 2259( 7) --------------------------------------- +--------------------------------------- Iteration 2259( 8) --------------------------------------- +--------------------------------------- Iteration 2259( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.34719 -4502.79853 -4685.72219 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Iteration 2261( 7) --------------------------------------- +--------------------------------------- Iteration 2261( 8) --------------------------------------- +--------------------------------------- Iteration 2261( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.43205 -4515.53726 -4740.86131 240.32988 319.25538 70.70800 + Hartree 3053.18930 3252.99827 3143.25538 148.21335 180.47440 -32.40074 + E(xc) -1796.77027 -1797.47452 -1797.52995 -0.29977 0.17920 -0.01400 + Local -3779.34757 -4450.44825 -4136.23513 -384.27773 -490.81982 -32.91352 + n-local -428.57226 -402.36527 -409.45056 6.77637 5.67516 8.19318 + augment 216.57827 212.92624 215.22410 -0.26971 -1.46973 -0.92214 + Kinetic 7212.26278 7154.80671 7199.74589 0.83001 -27.75044 -15.15469 + Fock 0.00000 0.00000 0.00000 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2263( 2) --------------------------------------- +--------------------------------------- Iteration 2263( 3) --------------------------------------- +--------------------------------------- Iteration 2263( 4) --------------------------------------- +--------------------------------------- Iteration 2263( 5) --------------------------------------- +--------------------------------------- Iteration 2263( 6) --------------------------------------- +--------------------------------------- Iteration 2263( 7) --------------------------------------- +--------------------------------------- Iteration 2263( 8) --------------------------------------- +--------------------------------------- Iteration 2263( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.43715 -4542.35805 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Iteration 2265( 6) --------------------------------------- +--------------------------------------- Iteration 2265( 7) --------------------------------------- +--------------------------------------- Iteration 2265( 8) --------------------------------------- +--------------------------------------- Iteration 2265( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.24011 -4587.61077 -4845.77546 154.29773 335.67471 -4.56195 + Hartree 3056.49962 3211.67839 3115.29688 131.10511 181.91758 -21.76648 + E(xc) -1795.85082 -1796.25190 -1795.92119 -0.08003 0.06750 0.34256 + Local -3877.41547 -4341.18515 -4009.31234 -291.57857 -506.47148 20.16112 + n-local -421.20179 -405.35512 -418.30773 0.69915 8.06343 -0.32384 + augment 215.75759 213.35193 215.37656 0.42187 -1.67062 -0.14569 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.26805688 eV + + energy without entropy= -555.26805688 energy(sigma->0) = -555.26805688 +--------------------------------------- Iteration 2266( 1) --------------------------------------- +--------------------------------------- Iteration 2266( 2) --------------------------------------- +--------------------------------------- Iteration 2266( 3) --------------------------------------- +--------------------------------------- Iteration 2266( 4) --------------------------------------- +--------------------------------------- Iteration 2266( 5) --------------------------------------- +--------------------------------------- Iteration 2266( 6) --------------------------------------- +--------------------------------------- Iteration 2266( 7) --------------------------------------- +--------------------------------------- Iteration 2266( 8) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 2267( 2) --------------------------------------- +--------------------------------------- Iteration 2267( 3) --------------------------------------- +--------------------------------------- Iteration 2267( 4) --------------------------------------- +--------------------------------------- Iteration 2267( 5) --------------------------------------- +--------------------------------------- Iteration 2267( 6) --------------------------------------- +--------------------------------------- Iteration 2267( 7) --------------------------------------- +--------------------------------------- Iteration 2267( 8) --------------------------------------- +--------------------------------------- Iteration 2267( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2268( 3) --------------------------------------- +--------------------------------------- Iteration 2268( 4) --------------------------------------- +--------------------------------------- Iteration 2268( 5) --------------------------------------- +--------------------------------------- Iteration 2268( 6) --------------------------------------- +--------------------------------------- Iteration 2268( 7) --------------------------------------- +--------------------------------------- Iteration 2268( 8) --------------------------------------- +--------------------------------------- Iteration 2268( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4873.39417 -4676.82410 -4851.81656 98.25020 356.94485 -9.82989 + Hartree 3048.44404 3174.66704 3102.51623 99.15025 181.77631 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+--------------------------------------- Iteration 2269( 6) --------------------------------------- +--------------------------------------- Iteration 2269( 7) --------------------------------------- +--------------------------------------- Iteration 2269( 8) --------------------------------------- +--------------------------------------- Iteration 2269( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.86442 -4706.36742 -4838.56674 90.61263 360.87952 4.35656 + Hartree 3045.06431 3163.00012 3096.11094 89.63255 181.27380 2.06231 + E(xc) -1795.17420 -1795.29978 -1794.94525 -0.12058 -0.03092 0.46153 + Local -3893.24972 -4181.82362 -3992.59241 -189.97086 -527.41343 -15.27993 + n-local -416.07342 -410.01440 -417.91648 0.11085 10.20887 -2.71004 + augment 215.09788 213.80599 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7) --------------------------------------- +--------------------------------------- Iteration 2274( 8) --------------------------------------- +--------------------------------------- Iteration 2274( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.69272 -4786.12591 -4759.25588 128.48173 333.98270 104.08705 + Hartree 3036.03529 3134.91497 3055.63310 77.13885 167.03175 2.72842 + E(xc) -1794.11132 -1794.58427 -1794.58364 -0.49951 0.04421 0.03081 + Local -3814.49570 -4080.94894 -4015.60781 -207.23193 -485.35417 -103.49492 + n-local -422.35552 -412.51232 -407.08826 6.72662 8.78081 6.96147 + augment 215.01172 214.17757 213.52349 0.10174 -1.86983 -0.61172 + Kinetic 7185.91240 7174.05688 7169.81098 9.16352 -33.53318 -7.90218 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2276( 3) --------------------------------------- +--------------------------------------- Iteration 2276( 4) --------------------------------------- +--------------------------------------- Iteration 2276( 5) --------------------------------------- +--------------------------------------- Iteration 2276( 6) --------------------------------------- +--------------------------------------- Iteration 2276( 7) --------------------------------------- +--------------------------------------- Iteration 2276( 8) --------------------------------------- +--------------------------------------- Iteration 2276( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.75766 -4775.78854 -4768.25952 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Iteration 2278( 7) --------------------------------------- +--------------------------------------- Iteration 2278( 8) --------------------------------------- +--------------------------------------- Iteration 2278( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.64551 -4746.85092 -4808.14156 160.57113 300.57151 74.57488 + Hartree 3027.03049 3155.38494 3040.15748 99.43017 145.02314 -36.91467 + E(xc) -1794.13905 -1794.71546 -1794.42244 -0.52097 0.05669 -0.09740 + Local -3806.51043 -4139.84041 -3955.25854 -259.90026 -429.76864 -31.41582 + n-local -421.63697 -410.18119 -410.55492 7.03371 8.19558 8.60577 + augment 214.87778 214.14986 213.65714 -0.02362 -1.79416 -0.54200 + Kinetic 7184.41406 7175.92235 7169.74781 7.93510 -33.25791 -6.28899 + Fock 0.00000 0.00000 0.00000 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TOTEN = -553.81639456 eV + + energy without entropy= -553.81639456 energy(sigma->0) = -553.81639456 +--------------------------------------- Iteration 2279( 1) --------------------------------------- +--------------------------------------- Iteration 2279( 2) --------------------------------------- +--------------------------------------- Iteration 2279( 3) --------------------------------------- +--------------------------------------- Iteration 2279( 4) --------------------------------------- +--------------------------------------- Iteration 2279( 5) --------------------------------------- +--------------------------------------- Iteration 2279( 6) --------------------------------------- +--------------------------------------- Iteration 2279( 7) --------------------------------------- +--------------------------------------- Iteration 2279( 8) --------------------------------------- +--------------------------------------- Iteration 2279( 9) --------------------------------------- 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2280( 2) --------------------------------------- +--------------------------------------- Iteration 2280( 3) --------------------------------------- +--------------------------------------- Iteration 2280( 4) --------------------------------------- +--------------------------------------- Iteration 2280( 5) --------------------------------------- +--------------------------------------- Iteration 2280( 6) --------------------------------------- +--------------------------------------- Iteration 2280( 7) --------------------------------------- +--------------------------------------- Iteration 2280( 8) --------------------------------------- +--------------------------------------- Iteration 2280( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.11288 -4709.40233 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Iteration 2282( 7) --------------------------------------- +--------------------------------------- Iteration 2282( 8) --------------------------------------- +--------------------------------------- Iteration 2282( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.12002 -4672.51319 -4908.01940 158.33122 271.70055 -108.83066 + Hartree 3026.35694 3214.73810 3016.08880 119.52005 126.96418 -106.00064 + E(xc) -1794.71098 -1795.05001 -1794.55171 -0.43706 0.01010 0.18242 + Local -3855.91841 -4274.88255 -3841.41868 -281.53532 -384.95108 210.16377 + n-local -416.06582 -408.49395 -415.79406 4.76286 8.28234 -0.61866 + augment 214.42854 213.98928 214.09834 0.08914 -1.65840 0.41721 + Kinetic 7182.50697 7176.63162 7176.49561 8.79560 -30.56267 4.69535 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2284( 3) --------------------------------------- +--------------------------------------- Iteration 2284( 4) --------------------------------------- +--------------------------------------- Iteration 2284( 5) --------------------------------------- +--------------------------------------- Iteration 2284( 6) --------------------------------------- +--------------------------------------- Iteration 2284( 7) --------------------------------------- +--------------------------------------- Iteration 2284( 8) --------------------------------------- +--------------------------------------- Iteration 2284( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4879.49130 -4638.40942 -4932.37967 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Iteration 2286( 7) --------------------------------------- +--------------------------------------- Iteration 2286( 8) --------------------------------------- +--------------------------------------- Iteration 2286( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.59634 -4602.84473 -4931.71706 198.23955 249.29406 -293.48094 + Hartree 3056.95190 3269.58646 2970.29118 147.99651 120.37402 -167.60022 + E(xc) -1795.01390 -1795.38951 -1795.27523 -0.51790 -0.06418 0.50546 + Local -3888.68290 -4398.48298 -3769.94897 -350.75551 -358.34523 443.61171 + n-local -418.67734 -407.67814 -410.96450 6.60313 8.33612 -9.97262 + augment 214.57787 213.65006 213.86311 0.05112 -1.51556 1.14930 + Kinetic 7188.66373 7175.49856 7178.51165 9.38050 -26.81628 13.06743 + Fock 0.00000 0.00000 0.00000 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TOTEN = -553.60767693 eV + + energy without entropy= -553.60767693 energy(sigma->0) = -553.60767693 +--------------------------------------- Iteration 2287( 1) --------------------------------------- +--------------------------------------- Iteration 2287( 2) --------------------------------------- +--------------------------------------- Iteration 2287( 3) --------------------------------------- +--------------------------------------- Iteration 2287( 4) --------------------------------------- +--------------------------------------- Iteration 2287( 5) --------------------------------------- +--------------------------------------- Iteration 2287( 6) --------------------------------------- +--------------------------------------- Iteration 2287( 7) --------------------------------------- +--------------------------------------- Iteration 2287( 8) --------------------------------------- +--------------------------------------- Iteration 2287( 9) --------------------------------------- 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Iteration 2288( 2) --------------------------------------- +--------------------------------------- Iteration 2288( 3) --------------------------------------- +--------------------------------------- Iteration 2288( 4) --------------------------------------- +--------------------------------------- Iteration 2288( 5) --------------------------------------- +--------------------------------------- Iteration 2288( 6) --------------------------------------- +--------------------------------------- Iteration 2288( 7) --------------------------------------- +--------------------------------------- Iteration 2288( 8) --------------------------------------- +--------------------------------------- Iteration 2288( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.38360 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--------------------------------------- +--------------------------------------- Iteration 2289( 5) --------------------------------------- +--------------------------------------- Iteration 2289( 6) --------------------------------------- +--------------------------------------- Iteration 2289( 7) --------------------------------------- +--------------------------------------- Iteration 2289( 8) --------------------------------------- +--------------------------------------- Iteration 2289( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.19520 -4534.33841 -4911.54872 261.53775 234.93151 -293.73929 + Hartree 3068.85415 3294.38044 2965.37506 178.54032 117.77935 -181.24569 + E(xc) -1795.30620 -1795.82253 -1795.92165 -0.61734 -0.09350 0.43609 + Local -3857.09164 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Iteration 2290( 6) --------------------------------------- +--------------------------------------- Iteration 2290( 7) --------------------------------------- +--------------------------------------- Iteration 2290( 8) --------------------------------------- +--------------------------------------- Iteration 2290( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.88834 -4507.93719 -4908.09325 277.53820 227.29348 -262.23966 + Hartree 3064.46003 3300.71526 2972.31105 185.94513 115.53465 -178.43402 + E(xc) -1795.35509 -1795.89910 -1795.97109 -0.63757 -0.07347 0.32457 + Local -3834.41456 -4515.15422 -3793.39757 -464.97388 -331.99848 428.77607 + n-local -423.74839 -404.21858 -407.21832 10.26952 7.16776 -5.06823 + augment 215.28115 213.00447 213.74591 -0.15125 -1.26955 0.52993 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.09461874 eV + + energy without entropy= -553.09461874 energy(sigma->0) = -553.09461874 +--------------------------------------- Iteration 2291( 1) --------------------------------------- +--------------------------------------- Iteration 2291( 2) --------------------------------------- +--------------------------------------- Iteration 2291( 3) --------------------------------------- +--------------------------------------- Iteration 2291( 4) --------------------------------------- +--------------------------------------- Iteration 2291( 5) --------------------------------------- +--------------------------------------- Iteration 2291( 6) --------------------------------------- +--------------------------------------- Iteration 2291( 7) --------------------------------------- +--------------------------------------- Iteration 2291( 8) --------------------------------------- +--------------------------------------- Iteration 2291( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.87774 -4481.10834 -4906.62772 286.93286 219.05683 -219.55687 + Hartree 3055.63599 3306.79159 2983.02665 190.60789 112.44757 -172.15978 + E(xc) -1795.33205 -1795.89431 -1795.89637 -0.63434 -0.05000 0.18716 + Local -3806.44374 -4545.00873 -3807.02930 -478.50087 -320.98867 384.33168 + n-local -424.67238 -402.93903 -408.55362 10.35108 6.46827 -1.52722 + augment 215.50081 212.88196 213.91971 -0.17411 -1.19380 0.19622 + Kinetic 7202.67478 7163.78435 7182.36488 7.45970 -22.96069 1.72609 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 16.25847 15.28029 17.97704 16.04220 -7.22050 -6.80272 + in kB 28.75207 27.02223 31.79125 28.36961 -12.76899 -12.03018 + external pressure = 29.19 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.215021 0.853857 -0.101492 + 4.66466 4.84259 3.18843 1.746097 -0.970426 1.332611 + 4.91929 8.38525 6.79699 -1.285212 0.598134 0.739922 + -0.35636 1.70964 2.61040 1.985972 -0.265699 -0.120158 + 2.54485 2.40168 9.60125 -2.570876 -0.805870 1.267201 + -3.56833 8.05605 9.46863 -0.678781 1.418837 0.417617 + 7.51447 0.32344 4.67013 -1.718849 0.137698 -1.636900 + 3.09604 3.86565 5.40306 -0.979593 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+--------------------------------------- Iteration 2292( 1) --------------------------------------- +--------------------------------------- Iteration 2292( 2) --------------------------------------- +--------------------------------------- Iteration 2292( 3) --------------------------------------- +--------------------------------------- Iteration 2292( 4) --------------------------------------- +--------------------------------------- Iteration 2292( 5) --------------------------------------- +--------------------------------------- Iteration 2292( 6) --------------------------------------- +--------------------------------------- Iteration 2292( 7) --------------------------------------- +--------------------------------------- Iteration 2292( 8) --------------------------------------- +--------------------------------------- Iteration 2292( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2295( 8) --------------------------------------- +--------------------------------------- Iteration 2295( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.76274 -4394.14754 -4885.29357 263.34743 201.29717 -30.80984 + Hartree 2999.77131 3335.51702 3048.58344 183.13884 98.57325 -123.63564 + E(xc) -1794.96935 -1795.55596 -1795.27175 -0.38968 -0.06664 -0.27159 + Local -3675.27445 -4652.06548 -3900.26189 -448.99115 -288.82342 163.79403 + n-local -426.25166 -399.81031 -413.96944 6.77882 6.30475 10.47451 + augment 215.92695 212.42583 214.46625 -0.05119 -1.16108 -0.96661 + Kinetic 7204.94542 7151.99080 7184.85887 6.88984 -22.52963 -12.94887 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2297( 3) --------------------------------------- +--------------------------------------- Iteration 2297( 4) --------------------------------------- +--------------------------------------- Iteration 2297( 5) --------------------------------------- +--------------------------------------- Iteration 2297( 6) --------------------------------------- +--------------------------------------- Iteration 2297( 7) --------------------------------------- +--------------------------------------- Iteration 2297( 8) --------------------------------------- +--------------------------------------- Iteration 2297( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.07387 -4385.26191 -4856.69703 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--------------------------------------- +--------------------------------------- Iteration 2301( 3) --------------------------------------- +--------------------------------------- Iteration 2301( 4) --------------------------------------- +--------------------------------------- Iteration 2301( 5) --------------------------------------- +--------------------------------------- Iteration 2301( 6) --------------------------------------- +--------------------------------------- Iteration 2301( 7) --------------------------------------- +--------------------------------------- Iteration 2301( 8) --------------------------------------- +--------------------------------------- Iteration 2301( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5096.27190 -4464.74291 -4781.52663 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Iteration 2303( 7) --------------------------------------- +--------------------------------------- Iteration 2303( 8) --------------------------------------- +--------------------------------------- Iteration 2303( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.31230 -4522.71384 -4741.95764 215.16257 247.11317 9.67201 + Hartree 2956.22527 3309.09768 3116.45003 117.97055 109.02101 -53.37540 + E(xc) -1794.13361 -1794.34790 -1794.71499 -0.43046 -0.23748 0.00099 + Local -3606.57960 -4508.18162 -4105.54984 -332.99160 -343.74108 47.93198 + n-local -423.72126 -408.57465 -407.52131 8.44190 11.06866 6.01588 + augment 215.16526 212.88535 213.93544 0.01316 -1.67160 -0.91528 + Kinetic 7194.28890 7156.55733 7179.13517 7.37528 -27.08882 -15.58534 + Fock 0.00000 0.00000 0.00000 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2305( 2) --------------------------------------- +--------------------------------------- Iteration 2305( 3) --------------------------------------- +--------------------------------------- Iteration 2305( 4) --------------------------------------- +--------------------------------------- Iteration 2305( 5) --------------------------------------- +--------------------------------------- Iteration 2305( 6) --------------------------------------- +--------------------------------------- Iteration 2305( 7) --------------------------------------- +--------------------------------------- Iteration 2305( 8) --------------------------------------- +--------------------------------------- Iteration 2305( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.50530 -4557.51345 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7) --------------------------------------- +--------------------------------------- Iteration 2307( 8) --------------------------------------- +--------------------------------------- Iteration 2307( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5077.72762 -4552.10635 -4701.34537 187.78907 243.97366 18.00350 + Hartree 2934.85155 3302.59683 3157.24033 91.41355 105.01046 -30.59440 + E(xc) -1794.57826 -1794.74767 -1795.10203 -0.38875 -0.18722 0.16265 + Local -3589.45192 -4475.16556 -4188.00457 -280.25159 -336.74569 12.44614 + n-local -422.15844 -410.88580 -407.61997 7.95159 10.79209 3.48563 + augment 215.02387 213.37586 214.06830 0.07564 -1.77429 -0.73206 + Kinetic 7192.29259 7162.40578 7180.17526 7.10062 -28.99922 -14.73177 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2309( 2) --------------------------------------- +--------------------------------------- Iteration 2309( 3) --------------------------------------- +--------------------------------------- Iteration 2309( 4) --------------------------------------- +--------------------------------------- Iteration 2309( 5) --------------------------------------- +--------------------------------------- Iteration 2309( 6) --------------------------------------- +--------------------------------------- Iteration 2309( 7) --------------------------------------- +--------------------------------------- Iteration 2309( 8) --------------------------------------- +--------------------------------------- Iteration 2309( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.43261 -4510.63586 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--------------------------------------- +--------------------------------------- Iteration 2310( 5) --------------------------------------- +--------------------------------------- Iteration 2310( 6) --------------------------------------- +--------------------------------------- Iteration 2310( 7) --------------------------------------- +--------------------------------------- Iteration 2310( 8) --------------------------------------- +--------------------------------------- Iteration 2310( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.50247 -4481.80996 -4711.45023 163.16615 228.97261 85.02732 + Hartree 2915.14386 3353.38636 3181.62329 80.84734 96.47038 -4.06159 + E(xc) -1795.61217 -1795.79632 -1795.87984 -0.27256 -0.12125 0.14934 + Local -3564.52085 -4596.01667 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Iteration 2311( 6) --------------------------------------- +--------------------------------------- Iteration 2311( 7) --------------------------------------- +--------------------------------------- Iteration 2311( 8) --------------------------------------- +--------------------------------------- Iteration 2311( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.95511 -4451.17468 -4718.88443 155.16757 227.84206 111.26549 + Hartree 2910.47107 3375.23886 3185.67820 78.52329 95.75222 5.08169 + E(xc) -1796.01590 -1796.18889 -1796.17512 -0.21852 -0.10543 0.14087 + Local -3557.72430 -4648.43580 -4202.07716 -236.31614 -311.15791 -111.56898 + n-local -419.79604 -408.67016 -412.54273 5.62530 9.42416 6.44389 + augment 215.30087 213.84165 214.66325 0.07648 -1.82019 -1.04746 + 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ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.08817999 eV + + energy without entropy= -555.08817999 energy(sigma->0) = -555.08817999 +--------------------------------------- Iteration 2312( 1) --------------------------------------- +--------------------------------------- Iteration 2312( 2) --------------------------------------- +--------------------------------------- Iteration 2312( 3) --------------------------------------- +--------------------------------------- Iteration 2312( 4) --------------------------------------- +--------------------------------------- Iteration 2312( 5) --------------------------------------- +--------------------------------------- Iteration 2312( 6) --------------------------------------- +--------------------------------------- Iteration 2312( 7) --------------------------------------- +--------------------------------------- Iteration 2312( 8) --------------------------------------- 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Iteration 2313( 1) --------------------------------------- +--------------------------------------- Iteration 2313( 2) --------------------------------------- +--------------------------------------- Iteration 2313( 3) --------------------------------------- +--------------------------------------- Iteration 2313( 4) --------------------------------------- +--------------------------------------- Iteration 2313( 5) --------------------------------------- +--------------------------------------- Iteration 2313( 6) --------------------------------------- +--------------------------------------- Iteration 2313( 7) --------------------------------------- +--------------------------------------- Iteration 2313( 8) --------------------------------------- +--------------------------------------- Iteration 2313( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2314( 3) --------------------------------------- +--------------------------------------- Iteration 2314( 4) --------------------------------------- +--------------------------------------- Iteration 2314( 5) --------------------------------------- +--------------------------------------- Iteration 2314( 6) --------------------------------------- +--------------------------------------- Iteration 2314( 7) --------------------------------------- +--------------------------------------- Iteration 2314( 8) --------------------------------------- +--------------------------------------- Iteration 2314( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5095.87526 -4373.48750 -4732.49854 143.90853 249.37577 174.91574 + Hartree 2905.44372 3426.38176 3186.26528 75.34364 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--------------------------------------- +--------------------------------------- Iteration 2315( 6) --------------------------------------- +--------------------------------------- Iteration 2315( 7) --------------------------------------- +--------------------------------------- Iteration 2315( 8) --------------------------------------- +--------------------------------------- Iteration 2315( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.88343 -4359.39596 -4728.52781 149.06188 266.01041 186.42874 + Hartree 2906.90226 3433.33665 3184.83220 76.38440 116.63168 28.97674 + E(xc) -1797.42191 -1797.63697 -1797.34060 -0.06534 -0.04379 0.11292 + Local -3532.88115 -4796.99409 -4191.25927 -227.18692 -368.79065 -203.93991 + n-local -419.53141 -406.62646 -415.76958 4.04355 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--------------------------------------- +--------------------------------------- Iteration 2316( 8) --------------------------------------- +--------------------------------------- Iteration 2316( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5114.93222 -4353.66162 -4718.98988 160.37445 286.89721 191.87410 + Hartree 2909.82292 3433.98575 3184.07442 79.11380 127.23645 29.97140 + E(xc) -1797.64820 -1797.92563 -1797.60495 -0.08208 -0.03877 0.12652 + Local -3527.56290 -4802.56501 -4199.00749 -239.49520 -399.50717 -209.62128 + n-local -420.21484 -405.98322 -415.03328 4.81963 9.77153 9.30357 + augment 215.98833 214.29166 215.07525 -0.28841 -2.02202 -1.42857 + Kinetic 7205.03405 7177.63381 7189.71182 -1.73154 -36.06058 -23.91196 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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5) --------------------------------------- +--------------------------------------- Iteration 2319( 6) --------------------------------------- +--------------------------------------- Iteration 2319( 7) --------------------------------------- +--------------------------------------- Iteration 2319( 8) --------------------------------------- +--------------------------------------- Iteration 2319( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.75795 -4388.07065 -4668.21991 226.36867 361.28399 176.27256 + Hartree 2923.65718 3403.74592 3188.73436 101.72958 162.06881 20.00663 + E(xc) -1797.81606 -1798.30153 -1798.03892 -0.21906 -0.08389 0.18652 + Local -3525.65829 -4735.68951 -4250.19228 -320.77438 -505.25859 -183.85582 + n-local -423.22170 -405.18658 -411.20771 8.89327 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= -555.55284971 eV + + energy without entropy= -555.55284971 energy(sigma->0) = -555.55284971 +--------------------------------------- Iteration 2321( 1) --------------------------------------- +--------------------------------------- Iteration 2321( 2) --------------------------------------- +--------------------------------------- Iteration 2321( 3) --------------------------------------- +--------------------------------------- Iteration 2321( 4) --------------------------------------- +--------------------------------------- Iteration 2321( 5) --------------------------------------- +--------------------------------------- Iteration 2321( 6) --------------------------------------- +--------------------------------------- Iteration 2321( 7) --------------------------------------- +--------------------------------------- Iteration 2321( 8) --------------------------------------- +--------------------------------------- Iteration 2321( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5131.00411 -4443.11223 -4635.12405 281.91190 401.01151 145.37355 + Hartree 2933.79559 3370.90915 3194.51120 129.55988 181.37805 6.66667 + E(xc) -1797.53055 -1798.04230 -1797.92619 -0.26213 -0.10463 0.22291 + Local -3543.55139 -4648.41082 -4286.43777 -400.50886 -562.63951 -141.06497 + n-local -424.81153 -407.03022 -408.84788 10.96171 13.46794 6.71672 + augment 216.33187 214.28647 214.59722 -1.16939 -2.37026 -1.17968 + Kinetic 7209.06029 7177.26507 7187.30304 -13.55393 -38.93143 -21.81978 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.06298 22.63793 24.84837 6.93917 -8.18832 -5.08457 + in kB 33.71166 40.03374 43.94277 12.27148 -14.48053 -8.99175 + external pressure = 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Iteration 2322( 2) --------------------------------------- +--------------------------------------- Iteration 2322( 3) --------------------------------------- +--------------------------------------- Iteration 2322( 4) --------------------------------------- +--------------------------------------- Iteration 2322( 5) --------------------------------------- +--------------------------------------- Iteration 2322( 6) --------------------------------------- +--------------------------------------- Iteration 2322( 7) --------------------------------------- +--------------------------------------- Iteration 2322( 8) --------------------------------------- +--------------------------------------- Iteration 2322( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5119.81929 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--------------------------------------- +--------------------------------------- Iteration 2323( 5) --------------------------------------- +--------------------------------------- Iteration 2323( 6) --------------------------------------- +--------------------------------------- Iteration 2323( 7) --------------------------------------- +--------------------------------------- Iteration 2323( 8) --------------------------------------- +--------------------------------------- Iteration 2323( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.70333 -4504.06495 -4616.66619 332.59304 417.75292 100.95743 + Hartree 2945.11570 3342.02994 3198.44595 162.12631 194.34781 -6.47929 + E(xc) -1797.24805 -1797.65420 -1797.69189 -0.23877 -0.04023 0.30377 + Local -3581.09974 -4561.07890 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Iteration 2324( 6) --------------------------------------- +--------------------------------------- Iteration 2324( 7) --------------------------------------- +--------------------------------------- Iteration 2324( 8) --------------------------------------- +--------------------------------------- Iteration 2324( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.96984 -4532.10744 -4614.20172 353.20067 417.46252 75.43501 + Hartree 2951.78419 3330.25624 3198.80805 177.40533 198.50727 -11.96826 + E(xc) -1797.15346 -1797.47647 -1797.56539 -0.21381 0.02460 0.36103 + Local -3606.00523 -4522.80660 -4310.23075 -517.59371 -597.76896 -59.31155 + n-local -423.22593 -410.65779 -406.79525 11.74072 11.94136 2.37933 + augment 216.10501 214.41314 214.37535 -1.41191 -2.26027 -0.67000 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.70580233 eV + + energy without entropy= -555.70580233 energy(sigma->0) = -555.70580233 +--------------------------------------- Iteration 2325( 1) --------------------------------------- +--------------------------------------- Iteration 2325( 2) --------------------------------------- +--------------------------------------- Iteration 2325( 3) --------------------------------------- +--------------------------------------- Iteration 2325( 4) --------------------------------------- +--------------------------------------- Iteration 2325( 5) --------------------------------------- +--------------------------------------- Iteration 2325( 6) --------------------------------------- +--------------------------------------- Iteration 2325( 7) --------------------------------------- +--------------------------------------- Iteration 2325( 8) --------------------------------------- +--------------------------------------- Iteration 2325( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.63915 -4557.22889 -4616.06455 369.37971 413.10490 49.58554 + Hartree 2959.30023 3319.51771 3197.45859 190.53169 201.48881 -16.63017 + E(xc) -1797.06220 -1797.30540 -1797.42205 -0.18483 0.10278 0.41734 + Local -3633.13270 -4488.39131 -4307.24446 -546.84059 -597.72817 -31.88812 + n-local -422.13963 -411.67430 -406.89503 11.64555 10.71187 0.65011 + augment 215.97331 214.43783 214.33073 -1.43852 -2.17032 -0.47183 + Kinetic 7204.73138 7177.21450 7184.42038 -18.26391 -36.52728 -12.93205 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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-555.58657558 +--------------------------------------- Iteration 2326( 1) --------------------------------------- +--------------------------------------- Iteration 2326( 2) --------------------------------------- +--------------------------------------- Iteration 2326( 3) --------------------------------------- +--------------------------------------- Iteration 2326( 4) --------------------------------------- +--------------------------------------- Iteration 2326( 5) --------------------------------------- +--------------------------------------- Iteration 2326( 6) --------------------------------------- +--------------------------------------- Iteration 2326( 7) --------------------------------------- +--------------------------------------- Iteration 2326( 8) --------------------------------------- +--------------------------------------- Iteration 2326( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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7) --------------------------------------- +--------------------------------------- Iteration 2329( 8) --------------------------------------- +--------------------------------------- Iteration 2329( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.38544 -4627.06684 -4653.24904 380.46422 391.95304 -19.71163 + Hartree 2992.91411 3269.90532 3178.07544 209.49280 210.22437 -26.56839 + E(xc) -1796.45030 -1796.63958 -1796.64247 -0.04565 0.37731 0.48025 + Local -3732.93663 -4370.65448 -4253.34990 -578.77178 -589.74053 39.11628 + n-local -420.00826 -412.00329 -408.95056 9.81459 5.93475 -2.76996 + augment 215.47536 214.28215 214.36201 -1.35783 -1.82475 -0.03602 + Kinetic 7197.44706 7175.18136 7184.55480 -18.34406 -33.82697 -5.99279 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2331( 3) --------------------------------------- +--------------------------------------- Iteration 2331( 4) --------------------------------------- +--------------------------------------- Iteration 2331( 5) --------------------------------------- +--------------------------------------- Iteration 2331( 6) --------------------------------------- +--------------------------------------- Iteration 2331( 7) --------------------------------------- +--------------------------------------- Iteration 2331( 8) --------------------------------------- +--------------------------------------- Iteration 2331( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.55331 -4648.13196 -4676.38014 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7) --------------------------------------- +--------------------------------------- Iteration 2333( 8) --------------------------------------- +--------------------------------------- Iteration 2333( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.08666 -4660.15577 -4693.75165 334.98694 424.64313 13.55961 + Hartree 3004.86237 3211.20509 3169.62151 190.62268 225.76084 -20.14552 + E(xc) -1795.72534 -1795.98367 -1795.70095 0.04661 0.33033 0.32753 + Local -3764.37796 -4274.42369 -4210.24196 -517.44789 -635.98774 3.15953 + n-local -418.64063 -408.86682 -412.68750 7.21577 6.87248 0.67003 + augment 215.02419 213.68213 214.52068 -1.05198 -1.80865 -0.33279 + Kinetic 7191.69374 7168.61446 7187.16911 -15.15409 -34.26552 -8.30822 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2335( 3) --------------------------------------- +--------------------------------------- Iteration 2335( 4) --------------------------------------- +--------------------------------------- Iteration 2335( 5) --------------------------------------- +--------------------------------------- Iteration 2335( 6) --------------------------------------- +--------------------------------------- Iteration 2335( 7) --------------------------------------- +--------------------------------------- Iteration 2335( 8) --------------------------------------- +--------------------------------------- Iteration 2335( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.79057 -4659.36421 -4702.79506 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+--------------------------------------- Iteration 2336( 5) --------------------------------------- +--------------------------------------- Iteration 2336( 6) --------------------------------------- +--------------------------------------- Iteration 2336( 7) --------------------------------------- +--------------------------------------- Iteration 2336( 8) --------------------------------------- +--------------------------------------- Iteration 2336( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.61498 -4653.47126 -4703.90155 314.04192 470.12677 80.30709 + Hartree 2990.51442 3197.66604 3169.80810 182.45962 233.20524 -14.27056 + E(xc) -1795.15549 -1795.44231 -1795.15600 0.03003 0.14885 0.10573 + Local -3723.21953 -4264.07017 -4202.78979 -489.96362 -685.01551 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Iteration 2337( 7) --------------------------------------- +--------------------------------------- Iteration 2337( 8) --------------------------------------- +--------------------------------------- Iteration 2337( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.58687 -4644.24537 -4702.81197 313.30089 480.53702 99.08462 + Hartree 2983.95643 3203.06777 3168.42035 183.12991 232.67911 -14.81404 + E(xc) -1795.03336 -1795.32730 -1795.11084 0.01826 0.08999 0.02756 + Local -3702.10775 -4278.11170 -4202.39089 -490.38663 -693.69889 -75.71622 + n-local -421.04928 -408.21554 -412.81433 6.23842 11.70479 7.97755 + augment 215.03387 213.36285 214.62331 -0.74057 -1.99265 -0.96979 + Kinetic 7188.28864 7162.54895 7188.40604 -9.87549 -35.95812 -15.22005 + Fock 0.00000 0.00000 0.00000 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Iteration 2339( 2) --------------------------------------- +--------------------------------------- Iteration 2339( 3) --------------------------------------- +--------------------------------------- Iteration 2339( 4) --------------------------------------- +--------------------------------------- Iteration 2339( 5) --------------------------------------- +--------------------------------------- Iteration 2339( 6) --------------------------------------- +--------------------------------------- Iteration 2339( 7) --------------------------------------- +--------------------------------------- Iteration 2339( 8) --------------------------------------- +--------------------------------------- Iteration 2339( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5045.76130 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Iteration 2341( 7) --------------------------------------- +--------------------------------------- Iteration 2341( 8) --------------------------------------- +--------------------------------------- Iteration 2341( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.10153 -4590.18480 -4694.03866 335.85263 455.71318 111.03118 + Hartree 2965.43863 3256.29069 3151.26253 196.87405 214.93327 -31.88872 + E(xc) -1794.88747 -1795.12451 -1795.35860 -0.07777 0.06024 -0.13826 + Local -3628.81317 -4386.31950 -4190.56680 -526.99888 -650.80773 -66.28324 + n-local -424.70009 -410.84657 -409.07955 7.17323 12.12512 11.22452 + augment 215.46332 213.56185 214.74049 -0.61808 -2.04193 -1.19706 + Kinetic 7188.44688 7161.53212 7188.50640 -6.08221 -36.93019 -16.92149 + Fock 0.00000 0.00000 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2343( 1) --------------------------------------- +--------------------------------------- Iteration 2343( 2) --------------------------------------- +--------------------------------------- Iteration 2343( 3) --------------------------------------- +--------------------------------------- Iteration 2343( 4) --------------------------------------- +--------------------------------------- Iteration 2343( 5) --------------------------------------- +--------------------------------------- Iteration 2343( 6) --------------------------------------- +--------------------------------------- Iteration 2343( 7) --------------------------------------- +--------------------------------------- Iteration 2343( 8) --------------------------------------- +--------------------------------------- Iteration 2343( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2345( 5) --------------------------------------- +--------------------------------------- Iteration 2345( 6) --------------------------------------- +--------------------------------------- Iteration 2345( 7) --------------------------------------- +--------------------------------------- Iteration 2345( 8) --------------------------------------- +--------------------------------------- Iteration 2345( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.86451 -4542.18916 -4739.63000 361.52532 337.34437 38.64062 + Hartree 2964.68709 3289.80582 3118.93719 205.38949 182.92544 -57.02713 + E(xc) -1794.57918 -1794.79099 -1795.08694 -0.25516 0.37034 -0.04639 + Local -3617.35696 -4468.41204 -4112.43478 -559.03562 -507.90772 24.15922 + n-local -426.71593 -411.35848 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.08558 -4530.15071 -4783.99203 351.18216 293.68246 6.46177 + Hartree 2966.06056 3285.08037 3103.48158 198.63061 169.29355 -61.44900 + E(xc) -1794.31904 -1794.52879 -1794.68932 -0.32034 0.45591 0.07837 + Local -3629.76944 -4474.88768 -4054.54915 -541.77066 -452.97072 56.39892 + n-local -426.17241 -410.55980 -413.92836 10.01161 2.57624 5.38462 + augment 215.71153 213.53665 215.37386 -0.51182 -1.63521 -0.66879 + Kinetic 7185.88956 7156.05869 7188.63275 -1.44170 -34.16654 -9.45882 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.08799 1.32153 17.10213 15.77986 -22.76432 -3.25294 + in kB 14.30310 2.33703 30.24404 27.90568 -40.25725 -5.75261 + external pressure = 15.63 kB 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--------------------------------------- +--------------------------------------- Iteration 2348( 3) --------------------------------------- +--------------------------------------- Iteration 2348( 4) --------------------------------------- +--------------------------------------- Iteration 2348( 5) --------------------------------------- +--------------------------------------- Iteration 2348( 6) --------------------------------------- +--------------------------------------- Iteration 2348( 7) --------------------------------------- +--------------------------------------- Iteration 2348( 8) --------------------------------------- +--------------------------------------- Iteration 2348( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.30723 -4529.18979 -4808.35408 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+--------------------------------------- Iteration 2349( 5) --------------------------------------- +--------------------------------------- Iteration 2349( 6) --------------------------------------- +--------------------------------------- Iteration 2349( 7) --------------------------------------- +--------------------------------------- Iteration 2349( 8) --------------------------------------- +--------------------------------------- Iteration 2349( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.37718 -4532.72832 -4832.67166 320.52902 286.93256 1.43832 + Hartree 2969.13498 3268.00144 3088.56575 184.46797 160.63213 -55.94422 + E(xc) -1793.93154 -1794.15808 -1794.09251 -0.34675 0.39004 0.17252 + Local -3652.92906 -4453.85765 -3993.52907 -497.92886 -436.49705 54.49429 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7) --------------------------------------- +--------------------------------------- Iteration 2350( 8) --------------------------------------- +--------------------------------------- Iteration 2350( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.46060 -4541.09062 -4855.66597 299.27966 297.59475 11.54470 + Hartree 2972.19132 3256.38895 3080.36780 175.70613 158.24063 -49.22487 + E(xc) -1793.68858 -1793.91515 -1793.73713 -0.34088 0.30240 0.19877 + Local -3669.19998 -4433.48426 -3963.39097 -468.91942 -442.98023 38.40428 + n-local -424.44396 -408.75660 -419.79906 8.76218 5.22975 4.05763 + augment 215.52179 213.33929 215.55337 -0.34162 -1.81154 -0.66278 + Kinetic 7182.94180 7151.95964 7186.23563 0.44536 -35.69969 -10.70277 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2352( 3) --------------------------------------- +--------------------------------------- Iteration 2352( 4) --------------------------------------- +--------------------------------------- Iteration 2352( 5) --------------------------------------- +--------------------------------------- Iteration 2352( 6) --------------------------------------- +--------------------------------------- Iteration 2352( 7) --------------------------------------- +--------------------------------------- Iteration 2352( 8) --------------------------------------- +--------------------------------------- Iteration 2352( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.79258 -4569.63211 -4891.65281 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7) --------------------------------------- +--------------------------------------- Iteration 2354( 8) --------------------------------------- +--------------------------------------- Iteration 2354( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.91847 -4604.07737 -4906.10775 213.77281 378.26435 117.72237 + Hartree 2997.23925 3211.96465 3044.75255 145.97510 157.78914 -3.03824 + E(xc) -1792.95583 -1793.09622 -1792.72749 -0.27850 -0.10540 0.25905 + Local -3749.33634 -4328.16458 -3876.13079 -359.15532 -514.76594 -105.10968 + n-local -421.74646 -409.79389 -421.27668 5.39614 13.87142 6.48087 + augment 215.21828 213.34050 215.11818 -0.11590 -2.36757 -1.31949 + Kinetic 7181.02565 7152.33569 7176.79388 2.41861 -41.03416 -22.48178 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2356( 2) --------------------------------------- +--------------------------------------- Iteration 2356( 3) --------------------------------------- +--------------------------------------- Iteration 2356( 4) --------------------------------------- +--------------------------------------- Iteration 2356( 5) --------------------------------------- +--------------------------------------- Iteration 2356( 6) --------------------------------------- +--------------------------------------- Iteration 2356( 7) --------------------------------------- +--------------------------------------- Iteration 2356( 8) --------------------------------------- +--------------------------------------- Iteration 2356( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.44093 -4635.31370 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1) --------------------------------------- +--------------------------------------- Iteration 2360( 2) --------------------------------------- +--------------------------------------- Iteration 2360( 3) --------------------------------------- +--------------------------------------- Iteration 2360( 4) --------------------------------------- +--------------------------------------- Iteration 2360( 5) --------------------------------------- +--------------------------------------- Iteration 2360( 6) --------------------------------------- +--------------------------------------- Iteration 2360( 7) --------------------------------------- +--------------------------------------- Iteration 2360( 8) --------------------------------------- +--------------------------------------- Iteration 2360( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2361( 3) --------------------------------------- +--------------------------------------- Iteration 2361( 4) --------------------------------------- +--------------------------------------- Iteration 2361( 5) --------------------------------------- +--------------------------------------- Iteration 2361( 6) --------------------------------------- +--------------------------------------- Iteration 2361( 7) --------------------------------------- +--------------------------------------- Iteration 2361( 8) --------------------------------------- +--------------------------------------- Iteration 2361( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.46770 -4670.30360 -4797.83971 176.24387 329.77459 284.39953 + Hartree 3019.50803 3173.77207 3033.51863 150.23374 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--------------------------------------- +--------------------------------------- Iteration 2363( 8) --------------------------------------- +--------------------------------------- Iteration 2363( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.09073 -4658.10372 -4754.39993 185.61325 281.67435 264.40475 + Hartree 3003.41557 3165.82662 3056.09124 149.85993 126.04772 40.33734 + E(xc) -1792.99613 -1793.44041 -1793.32111 -0.25637 0.13450 0.06295 + Local -3654.98298 -4230.97771 -4021.22602 -339.31305 -395.08597 -282.65880 + n-local -428.79607 -408.53067 -407.54828 3.54740 7.81096 14.05556 + augment 215.74334 213.35173 213.13486 0.12689 -1.86785 -2.42753 + Kinetic 7195.88720 7161.80839 7157.38064 8.00192 -34.25565 -39.86105 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2365( 3) --------------------------------------- +--------------------------------------- Iteration 2365( 4) --------------------------------------- +--------------------------------------- Iteration 2365( 5) --------------------------------------- +--------------------------------------- Iteration 2365( 6) --------------------------------------- +--------------------------------------- Iteration 2365( 7) --------------------------------------- +--------------------------------------- Iteration 2365( 8) --------------------------------------- +--------------------------------------- Iteration 2365( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.00896 -4640.38317 -4724.28459 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Iteration 2370( 3) --------------------------------------- +--------------------------------------- Iteration 2370( 4) --------------------------------------- +--------------------------------------- Iteration 2370( 5) --------------------------------------- +--------------------------------------- Iteration 2370( 6) --------------------------------------- +--------------------------------------- Iteration 2370( 7) --------------------------------------- +--------------------------------------- Iteration 2370( 8) --------------------------------------- +--------------------------------------- Iteration 2370( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.70568 -4632.25156 -4738.54967 292.01909 283.01611 61.61553 + Hartree 2969.16769 3193.43265 3129.59752 164.10579 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2374( 2) --------------------------------------- +--------------------------------------- Iteration 2374( 3) --------------------------------------- +--------------------------------------- Iteration 2374( 4) --------------------------------------- +--------------------------------------- Iteration 2374( 5) --------------------------------------- +--------------------------------------- Iteration 2374( 6) --------------------------------------- +--------------------------------------- Iteration 2374( 7) --------------------------------------- +--------------------------------------- Iteration 2374( 8) --------------------------------------- +--------------------------------------- Iteration 2374( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.91845 -4667.13418 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Iteration 2376( 7) --------------------------------------- +--------------------------------------- Iteration 2376( 8) --------------------------------------- +--------------------------------------- Iteration 2376( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.39003 -4676.31135 -4707.06857 330.50796 414.99356 37.79095 + Hartree 2971.68991 3229.05082 3170.96085 180.96464 191.67822 -5.32000 + E(xc) -1796.07034 -1795.92491 -1795.60723 -0.38741 -0.04488 0.24054 + Local -3723.97756 -4283.58059 -4196.26783 -504.36957 -587.49730 -35.12669 + n-local -416.57444 -415.06122 -417.36515 11.54824 12.46916 1.81395 + augment 215.24916 214.85398 215.43013 -0.94544 -1.97689 -0.56470 + Kinetic 7187.21216 7177.70476 7185.02384 -9.09436 -33.12170 -13.92467 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2378( 3) --------------------------------------- +--------------------------------------- Iteration 2378( 4) --------------------------------------- +--------------------------------------- Iteration 2378( 5) --------------------------------------- +--------------------------------------- Iteration 2378( 6) --------------------------------------- +--------------------------------------- Iteration 2378( 7) --------------------------------------- +--------------------------------------- Iteration 2378( 8) --------------------------------------- +--------------------------------------- Iteration 2378( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.46184 -4676.17553 -4647.43817 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--------------------------------------- +--------------------------------------- Iteration 2382( 3) --------------------------------------- +--------------------------------------- Iteration 2382( 4) --------------------------------------- +--------------------------------------- Iteration 2382( 5) --------------------------------------- +--------------------------------------- Iteration 2382( 6) --------------------------------------- +--------------------------------------- Iteration 2382( 7) --------------------------------------- +--------------------------------------- Iteration 2382( 8) --------------------------------------- +--------------------------------------- Iteration 2382( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5145.80533 -4677.17675 -4530.11866 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-0.117745 0.106265 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.84207156 eV + + energy without entropy= -554.84207156 energy(sigma->0) = -554.84207156 +--------------------------------------- Iteration 2384( 1) --------------------------------------- +--------------------------------------- Iteration 2384( 2) --------------------------------------- +--------------------------------------- Iteration 2384( 3) --------------------------------------- +--------------------------------------- Iteration 2384( 4) --------------------------------------- +--------------------------------------- Iteration 2384( 5) --------------------------------------- +--------------------------------------- Iteration 2384( 6) --------------------------------------- +--------------------------------------- Iteration 2384( 7) --------------------------------------- +--------------------------------------- Iteration 2384( 8) --------------------------------------- +--------------------------------------- Iteration 2384( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5173.80764 -4688.35815 -4505.17298 325.49340 364.08101 167.49447 + Hartree 2902.48833 3204.16545 3248.52068 195.34639 183.81410 29.97544 + E(xc) -1795.12768 -1795.67040 -1795.53409 -0.15657 0.05179 -0.04156 + Local -3469.74686 -4243.89296 -4460.62413 -516.27076 -534.00234 -183.63320 + n-local -428.95109 -413.12502 -406.66870 7.85421 8.88553 9.42161 + augment 216.34637 214.84900 213.73681 -1.00168 -1.77730 -1.54924 + Kinetic 7199.58373 7178.75525 7164.57448 -13.05005 -31.56239 -25.54131 + Fock 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5175.31094 -4695.70230 -4504.55612 334.38422 352.98992 160.34763 + Hartree 2904.08339 3198.83921 3244.65440 192.77134 180.20323 29.63644 + E(xc) -1794.93261 -1795.47050 -1795.32824 -0.20780 0.05261 -0.00031 + Local -3470.90939 -4231.28435 -4456.37737 -520.92687 -520.21941 -176.72037 + n-local -429.02363 -413.18111 -406.36723 8.89620 8.48207 8.68299 + augment 216.35700 214.78574 213.52566 -1.08154 -1.75197 -1.51489 + Kinetic 7200.44801 7177.97837 7161.77961 -14.04268 -31.31192 -25.00019 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 7.48465 12.73789 14.10351 -0.20713 -11.55548 -4.56870 + in kB 13.23612 22.52616 24.94117 -0.36630 -20.43513 -8.07946 + external pressure = 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2386( 2) --------------------------------------- +--------------------------------------- Iteration 2386( 3) --------------------------------------- +--------------------------------------- Iteration 2386( 4) --------------------------------------- +--------------------------------------- Iteration 2386( 5) --------------------------------------- +--------------------------------------- Iteration 2386( 6) --------------------------------------- +--------------------------------------- Iteration 2386( 7) --------------------------------------- +--------------------------------------- Iteration 2386( 8) --------------------------------------- +--------------------------------------- Iteration 2386( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5168.68574 -4703.20887 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Iteration 2388( 7) --------------------------------------- +--------------------------------------- Iteration 2388( 8) --------------------------------------- +--------------------------------------- Iteration 2388( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.07736 -4715.30130 -4541.17806 360.63596 335.98740 112.81802 + Hartree 2922.26837 3189.97586 3220.22782 186.73448 174.84507 19.24664 + E(xc) -1794.63638 -1794.97178 -1794.86512 -0.38734 -0.01592 0.14137 + Local -3527.67615 -4203.80977 -4395.39075 -536.26250 -499.17017 -123.78011 + n-local -426.42674 -413.96213 -406.43054 12.60771 9.08033 5.04706 + augment 216.15299 214.59807 213.16680 -1.28717 -1.76734 -1.18452 + Kinetic 7201.30365 7175.96325 7157.42259 -16.33362 -31.15794 -20.43552 + Fock 0.00000 0.00000 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+--------------------------------------- Iteration 2389( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.89303 -4718.47574 -4562.24764 363.13882 334.13687 94.14995 + Hartree 2930.92285 3189.81346 3210.03011 185.13932 174.46334 13.88606 + E(xc) -1794.64895 -1794.88482 -1794.80758 -0.42192 -0.04839 0.16912 + Local -3557.35464 -4200.80202 -4365.10540 -536.43395 -497.02094 -101.79637 + n-local -424.89927 -414.23765 -406.61750 13.23698 9.39082 3.88121 + augment 216.01942 214.51963 213.14409 -1.30548 -1.79328 -1.03657 + Kinetic 7201.07213 7175.41266 7157.70405 -16.48595 -31.29370 -18.34207 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.99133 8.11834 8.87294 6.86783 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Iteration 2391( 3) --------------------------------------- +--------------------------------------- Iteration 2391( 4) --------------------------------------- +--------------------------------------- Iteration 2391( 5) --------------------------------------- +--------------------------------------- Iteration 2391( 6) --------------------------------------- +--------------------------------------- Iteration 2391( 7) --------------------------------------- +--------------------------------------- Iteration 2391( 8) --------------------------------------- +--------------------------------------- Iteration 2391( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5068.72715 -4715.77558 -4611.75727 351.68738 331.19745 62.22155 + Hartree 2948.11734 3192.36994 3189.26196 179.82943 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--------------------------------------- +--------------------------------------- Iteration 2392( 6) --------------------------------------- +--------------------------------------- Iteration 2392( 7) --------------------------------------- +--------------------------------------- Iteration 2392( 8) --------------------------------------- +--------------------------------------- Iteration 2392( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.08994 -4708.98749 -4638.10896 337.91434 328.85467 50.78807 + Hartree 2955.83904 3194.95252 3179.32995 175.14706 173.15479 -1.00152 + E(xc) -1794.66709 -1794.70729 -1794.63831 -0.42306 -0.10007 0.14660 + Local -3643.12763 -4214.30876 -4264.30447 -502.40242 -490.31077 -48.47155 + n-local -421.34240 -414.39124 -409.14768 12.47108 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--------------------------------------- +--------------------------------------- Iteration 2393( 8) --------------------------------------- +--------------------------------------- Iteration 2393( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.62909 -4698.04990 -4663.92070 319.99831 325.42691 42.59506 + Hartree 2962.90401 3198.97103 3169.99268 168.90173 171.33528 -4.51574 + E(xc) -1794.64850 -1794.68285 -1794.58113 -0.40431 -0.09591 0.11108 + Local -3665.63393 -4228.06699 -4231.60789 -479.36948 -484.93613 -37.75468 + n-local -420.77490 -414.04867 -410.46633 11.67550 9.97690 2.75184 + augment 215.60174 214.20309 213.68543 -1.08833 -1.90404 -0.53253 + Kinetic 7197.29129 7169.99634 7164.55510 -12.69894 -32.89691 -10.27058 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.56499 -4682.76178 -4688.09742 299.43815 320.98910 36.92741 + Hartree 2969.53019 3205.16813 3161.25306 161.38296 168.22723 -7.51218 + E(xc) -1794.65435 -1794.71063 -1794.57169 -0.38146 -0.08493 0.07021 + Local -3684.57525 -4248.11866 -4201.03019 -452.59529 -477.16842 -29.73442 + n-local -420.57602 -413.35896 -411.87850 10.78248 9.87283 2.97702 + augment 215.57056 214.11449 213.92887 -0.97868 -1.93649 -0.45177 + Kinetic 7196.38977 7168.03600 7167.34185 -10.85433 -33.66004 -8.71594 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.89272 5.14141 3.71878 6.79383 -13.76072 -6.43967 + in kB 33.41057 9.09225 6.57643 12.01446 -24.33497 -11.38814 + external pressure = 16.36 kB 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Iteration 2395( 2) --------------------------------------- +--------------------------------------- Iteration 2395( 3) --------------------------------------- +--------------------------------------- Iteration 2395( 4) --------------------------------------- +--------------------------------------- Iteration 2395( 5) --------------------------------------- +--------------------------------------- Iteration 2395( 6) --------------------------------------- +--------------------------------------- Iteration 2395( 7) --------------------------------------- +--------------------------------------- Iteration 2395( 8) --------------------------------------- +--------------------------------------- Iteration 2395( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.78773 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--------------------------------------- +--------------------------------------- Iteration 2396( 5) --------------------------------------- +--------------------------------------- Iteration 2396( 6) --------------------------------------- +--------------------------------------- Iteration 2396( 7) --------------------------------------- +--------------------------------------- Iteration 2396( 8) --------------------------------------- +--------------------------------------- Iteration 2396( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.85392 -4639.35678 -4729.92574 256.10770 310.99949 28.95695 + Hartree 2982.60581 3226.36737 3144.30134 144.29778 157.70571 -13.72102 + E(xc) -1794.80365 -1794.96719 -1794.77147 -0.31985 -0.06996 -0.00445 + Local -3713.76964 -4309.69355 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Iteration 2397( 6) --------------------------------------- +--------------------------------------- Iteration 2397( 7) --------------------------------------- +--------------------------------------- Iteration 2397( 8) --------------------------------------- +--------------------------------------- Iteration 2397( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.01844 -4612.39423 -4747.98457 235.84161 306.94970 24.38265 + Hartree 2989.61188 3241.56439 3135.12414 135.59156 150.84936 -17.87572 + E(xc) -1794.94608 -1795.17936 -1794.96702 -0.28063 -0.07865 -0.02816 + Local -3725.69587 -4350.46295 -4119.86888 -367.79197 -443.67759 -7.03607 + n-local -421.92440 -410.58221 -414.31187 7.65420 10.26147 4.10049 + augment 215.68548 213.83607 214.61587 -0.57328 -2.10450 -0.32355 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.61952136 eV + + energy without entropy= -555.61952136 energy(sigma->0) = -555.61952136 +--------------------------------------- Iteration 2398( 1) --------------------------------------- +--------------------------------------- Iteration 2398( 2) --------------------------------------- +--------------------------------------- Iteration 2398( 3) --------------------------------------- +--------------------------------------- Iteration 2398( 4) --------------------------------------- +--------------------------------------- Iteration 2398( 5) --------------------------------------- +--------------------------------------- Iteration 2398( 6) --------------------------------------- +--------------------------------------- Iteration 2398( 7) --------------------------------------- +--------------------------------------- Iteration 2398( 8) --------------------------------------- +--------------------------------------- Iteration 2398( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.63936 -4583.36461 -4764.55520 217.94855 304.30388 18.17314 + Hartree 2997.15897 3259.22415 3125.01052 127.15063 143.79412 -23.14463 + E(xc) -1795.11615 -1795.41791 -1795.19351 -0.24219 -0.09929 -0.03718 + Local -3736.86853 -4395.94871 -4094.02126 -342.92648 -432.73240 4.67244 + n-local -422.43944 -409.68755 -414.46076 6.73237 10.78861 4.24326 + augment 215.79154 213.77911 214.80961 -0.44393 -2.18734 -0.31021 + Kinetic 7197.26609 7162.55787 7179.52783 -2.86583 -38.14358 -5.55823 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2399( 1) --------------------------------------- +--------------------------------------- Iteration 2399( 2) --------------------------------------- +--------------------------------------- Iteration 2399( 3) --------------------------------------- +--------------------------------------- Iteration 2399( 4) --------------------------------------- +--------------------------------------- Iteration 2399( 5) --------------------------------------- +--------------------------------------- Iteration 2399( 6) --------------------------------------- +--------------------------------------- Iteration 2399( 7) --------------------------------------- +--------------------------------------- Iteration 2399( 8) --------------------------------------- +--------------------------------------- Iteration 2399( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2400( 3) --------------------------------------- +--------------------------------------- Iteration 2400( 4) --------------------------------------- +--------------------------------------- Iteration 2400( 5) --------------------------------------- +--------------------------------------- Iteration 2400( 6) --------------------------------------- +--------------------------------------- Iteration 2400( 7) --------------------------------------- +--------------------------------------- Iteration 2400( 8) --------------------------------------- +--------------------------------------- Iteration 2400( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.76106 -4524.55288 -4792.87904 192.02425 303.43347 -0.48374 + Hartree 3013.84515 3298.15264 3102.35098 111.80242 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--------------------------------------- +--------------------------------------- Iteration 2401( 6) --------------------------------------- +--------------------------------------- Iteration 2401( 7) --------------------------------------- +--------------------------------------- Iteration 2401( 8) --------------------------------------- +--------------------------------------- Iteration 2401( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.73335 -4497.51164 -4803.60102 184.49645 304.41653 -12.14414 + Hartree 3022.86473 3317.28598 3090.77672 105.47561 128.70259 -46.69468 + E(xc) -1795.61271 -1796.06919 -1795.83234 -0.20544 -0.16645 0.01730 + Local -3769.00925 -4537.62266 -4021.16560 -289.87248 -414.22842 58.96413 + n-local -425.02389 -407.85572 -415.07913 5.65927 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--------------------------------------- +--------------------------------------- Iteration 2402( 8) --------------------------------------- +--------------------------------------- Iteration 2402( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.09004 -4473.47664 -4811.07151 180.44182 305.49451 -24.19687 + Hartree 3032.05758 3334.91484 3080.20637 100.79187 126.85293 -56.65161 + E(xc) -1795.75333 -1796.24740 -1796.01688 -0.22254 -0.16767 0.04300 + Local -3779.62335 -4578.90291 -4002.64239 -281.03631 -412.89976 81.09751 + n-local -425.76000 -407.51219 -414.90808 5.86687 12.62388 2.87910 + augment 216.38109 213.75283 215.29018 -0.19086 -2.45348 -0.31941 + Kinetic 7202.39046 7160.67135 7185.92661 1.98788 -42.00598 -6.53159 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2404( 3) --------------------------------------- +--------------------------------------- Iteration 2404( 4) --------------------------------------- +--------------------------------------- Iteration 2404( 5) --------------------------------------- +--------------------------------------- Iteration 2404( 6) --------------------------------------- +--------------------------------------- Iteration 2404( 7) --------------------------------------- +--------------------------------------- Iteration 2404( 8) --------------------------------------- +--------------------------------------- Iteration 2404( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.24998 -4438.15089 -4815.05534 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Iteration 2406( 7) --------------------------------------- +--------------------------------------- Iteration 2406( 8) --------------------------------------- +--------------------------------------- Iteration 2406( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.38177 -4424.91028 -4808.15356 192.30315 302.09308 -52.26813 + Hartree 3063.45794 3377.68941 3056.52004 107.32539 125.52854 -90.98371 + E(xc) -1796.00801 -1796.59718 -1796.46001 -0.26152 -0.09332 0.01244 + Local -3818.19080 -4669.91502 -3978.47461 -299.19525 -408.62080 145.32453 + n-local -427.21732 -406.15827 -411.62570 6.65689 11.66464 3.67244 + augment 216.59671 213.55149 215.04425 -0.14346 -2.38508 -0.48286 + Kinetic 7206.72677 7160.04992 7187.62517 3.51569 -41.42885 -8.42643 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2408( 3) --------------------------------------- +--------------------------------------- Iteration 2408( 4) --------------------------------------- +--------------------------------------- Iteration 2408( 5) --------------------------------------- +--------------------------------------- Iteration 2408( 6) --------------------------------------- +--------------------------------------- Iteration 2408( 7) --------------------------------------- +--------------------------------------- Iteration 2408( 8) --------------------------------------- +--------------------------------------- Iteration 2408( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.17999 -4434.93556 -4798.98549 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7) --------------------------------------- +--------------------------------------- Iteration 2410( 8) --------------------------------------- +--------------------------------------- Iteration 2410( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.89871 -4462.47878 -4793.13569 236.60080 270.51640 -28.80073 + Hartree 3090.48607 3378.97579 3048.51762 142.49013 112.60114 -80.79645 + E(xc) -1795.51695 -1795.96022 -1796.04415 -0.25462 0.02171 -0.10946 + Local -3887.37864 -4637.09126 -3981.83174 -377.97861 -366.50444 112.18598 + n-local -426.57602 -409.90936 -409.59241 7.22065 9.32753 6.01767 + augment 216.44598 213.54958 214.62995 -0.23390 -2.02071 -0.62862 + Kinetic 7205.59960 7158.66458 7183.87604 2.32804 -36.42823 -8.37478 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2412( 2) --------------------------------------- +--------------------------------------- Iteration 2412( 3) --------------------------------------- +--------------------------------------- Iteration 2412( 4) --------------------------------------- +--------------------------------------- Iteration 2412( 5) --------------------------------------- +--------------------------------------- Iteration 2412( 6) --------------------------------------- +--------------------------------------- Iteration 2412( 7) --------------------------------------- +--------------------------------------- Iteration 2412( 8) --------------------------------------- +--------------------------------------- Iteration 2412( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.75320 -4495.91607 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7) --------------------------------------- +--------------------------------------- Iteration 2414( 8) --------------------------------------- +--------------------------------------- Iteration 2414( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4844.85452 -4519.66060 -4818.46926 287.57573 211.68533 4.13906 + Hartree 3130.07785 3370.84552 3039.10081 178.08464 92.66099 -47.91917 + E(xc) -1795.44164 -1795.59408 -1795.74094 -0.15660 0.17102 -0.12187 + Local -4020.59105 -4576.98868 -3947.11654 -463.30865 -293.21057 44.80073 + n-local -421.49491 -413.23456 -410.05947 6.76583 5.05583 6.26299 + augment 215.93267 213.66460 214.44643 -0.37222 -1.51820 -0.59401 + Kinetic 7202.43047 7161.02254 7182.48560 -1.00812 -30.31672 -7.23159 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2416( 3) --------------------------------------- +--------------------------------------- Iteration 2416( 4) --------------------------------------- +--------------------------------------- Iteration 2416( 5) --------------------------------------- +--------------------------------------- Iteration 2416( 6) --------------------------------------- +--------------------------------------- Iteration 2416( 7) --------------------------------------- +--------------------------------------- Iteration 2416( 8) --------------------------------------- +--------------------------------------- Iteration 2416( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4800.68087 -4519.24689 -4861.26453 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--------------------------------------- +--------------------------------------- Iteration 2418( 8) --------------------------------------- +--------------------------------------- Iteration 2418( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4780.59228 -4489.07922 -4911.74339 326.62089 206.47122 -9.71697 + Hartree 3166.75884 3368.36397 3010.49951 198.18503 98.79566 -51.16690 + E(xc) -1795.43377 -1795.75515 -1795.35963 -0.13883 0.06756 0.02517 + Local -4117.58851 -4601.29294 -3832.91583 -519.44812 -296.02125 61.45635 + n-local -419.83177 -409.04293 -416.44091 7.04820 5.12228 4.39403 + augment 215.74889 213.48202 214.76867 -0.52925 -1.32946 -0.55000 + Kinetic 7200.17953 7160.14810 7184.44974 -3.89708 -26.41846 -7.82116 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2420( 3) --------------------------------------- +--------------------------------------- Iteration 2420( 4) --------------------------------------- +--------------------------------------- Iteration 2420( 5) --------------------------------------- +--------------------------------------- Iteration 2420( 6) --------------------------------------- +--------------------------------------- Iteration 2420( 7) --------------------------------------- +--------------------------------------- Iteration 2420( 8) --------------------------------------- +--------------------------------------- Iteration 2420( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4793.00272 -4439.64254 -4949.46558 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Iteration 2422( 7) --------------------------------------- +--------------------------------------- Iteration 2422( 8) --------------------------------------- +--------------------------------------- Iteration 2422( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4833.95390 -4392.36998 -4959.68013 326.52201 242.88931 -38.45922 + Hartree 3172.67632 3380.29898 2986.90495 213.85451 122.34312 -58.93375 + E(xc) -1795.43286 -1796.25276 -1795.46432 -0.09896 -0.14775 0.25460 + Local -4076.46708 -4700.87284 -3764.54236 -537.62521 -354.50477 95.63918 + n-local -424.19884 -400.17006 -417.39805 5.04604 7.61164 1.00368 + augment 215.95542 212.74039 214.65605 -0.30177 -1.38510 -0.44741 + Kinetic 7205.01646 7156.31183 7186.95315 -1.66506 -25.83775 -7.12715 + Fock 0.00000 0.00000 0.00000 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2424( 2) --------------------------------------- +--------------------------------------- Iteration 2424( 3) --------------------------------------- +--------------------------------------- Iteration 2424( 4) --------------------------------------- +--------------------------------------- Iteration 2424( 5) --------------------------------------- +--------------------------------------- Iteration 2424( 6) --------------------------------------- +--------------------------------------- Iteration 2424( 7) --------------------------------------- +--------------------------------------- Iteration 2424( 8) --------------------------------------- +--------------------------------------- Iteration 2424( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.79499 -4366.65473 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Iteration 2426( 7) --------------------------------------- +--------------------------------------- Iteration 2426( 8) --------------------------------------- +--------------------------------------- Iteration 2426( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.52457 -4374.23837 -4896.77495 307.96831 241.44441 -2.91765 + Hartree 3139.49828 3380.29632 3007.55261 226.60095 123.52206 -30.69622 + E(xc) -1795.61304 -1796.44612 -1795.88878 -0.10475 -0.20665 0.26496 + Local -3958.98120 -4717.10444 -3844.81753 -537.92140 -353.37268 30.64048 + n-local -426.51111 -398.02048 -412.51243 2.97493 8.19131 0.94782 + augment 215.98787 212.18111 214.30014 0.09508 -1.50357 -0.27926 + Kinetic 7209.73487 7154.11194 7188.72612 4.62625 -27.98001 -3.50943 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2428( 2) --------------------------------------- +--------------------------------------- Iteration 2428( 3) --------------------------------------- +--------------------------------------- Iteration 2428( 4) --------------------------------------- +--------------------------------------- Iteration 2428( 5) --------------------------------------- +--------------------------------------- Iteration 2428( 6) --------------------------------------- +--------------------------------------- Iteration 2428( 7) --------------------------------------- +--------------------------------------- Iteration 2428( 8) --------------------------------------- +--------------------------------------- Iteration 2428( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2430( 5) --------------------------------------- +--------------------------------------- Iteration 2430( 6) --------------------------------------- +--------------------------------------- Iteration 2430( 7) --------------------------------------- +--------------------------------------- Iteration 2430( 8) --------------------------------------- +--------------------------------------- Iteration 2430( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.34866 -4463.23542 -4818.10308 318.49437 234.37656 48.21231 + Hartree 3118.35070 3352.17877 3056.23075 232.51955 113.65227 -14.16736 + E(xc) -1796.78804 -1797.02243 -1797.04519 -0.24824 -0.14927 0.03290 + Local -3948.09053 -4607.81081 -3969.71467 -554.55407 -335.20377 -34.03367 + n-local -420.29072 -402.84403 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--------------------------------------- +--------------------------------------- Iteration 2431( 8) --------------------------------------- +--------------------------------------- Iteration 2431( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.84846 -4483.60197 -4813.51569 329.89236 242.05840 48.87400 + Hartree 3118.80631 3342.37512 3066.12022 234.38950 117.35835 -17.28389 + E(xc) -1797.13075 -1797.24827 -1797.35117 -0.30598 -0.13194 -0.00588 + Local -3964.14147 -4579.22332 -3984.75036 -566.38827 -346.18304 -31.12830 + n-local -418.45187 -403.72040 -408.08261 5.42015 8.44084 5.17756 + augment 215.36741 212.42423 214.38154 0.15490 -1.78873 -0.25137 + Kinetic 7210.29697 7160.41654 7198.19959 7.42021 -32.68455 -1.05803 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2433( 3) --------------------------------------- +--------------------------------------- Iteration 2433( 4) --------------------------------------- +--------------------------------------- Iteration 2433( 5) --------------------------------------- +--------------------------------------- Iteration 2433( 6) --------------------------------------- +--------------------------------------- Iteration 2433( 7) --------------------------------------- +--------------------------------------- Iteration 2433( 8) --------------------------------------- +--------------------------------------- Iteration 2433( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.63261 -4500.21142 -4827.20704 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Iteration 2435( 7) --------------------------------------- +--------------------------------------- Iteration 2435( 8) --------------------------------------- +--------------------------------------- Iteration 2435( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4843.20516 -4482.11233 -4861.06663 380.80555 297.83877 13.65961 + Hartree 3128.25637 3311.13633 3086.84342 244.46738 158.13561 -38.39285 + E(xc) -1798.11367 -1798.40265 -1798.27658 -0.51646 -0.02329 0.00158 + Local -4018.46465 -4547.03685 -3964.74511 -620.16060 -443.15671 24.00779 + n-local -415.50486 -399.54308 -411.90087 9.65692 7.92840 4.14209 + augment 215.07695 212.43302 215.01444 -0.15104 -1.76256 -0.13739 + Kinetic 7209.86120 7164.02350 7209.02006 4.93287 -33.13341 -0.67313 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2439( 6) --------------------------------------- +--------------------------------------- Iteration 2439( 7) --------------------------------------- +--------------------------------------- Iteration 2439( 8) --------------------------------------- +--------------------------------------- Iteration 2439( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.96228 -4420.29137 -4903.91019 363.30276 338.60810 -0.06105 + Hartree 3112.63099 3297.54932 3104.09914 245.08225 183.77309 -27.52629 + E(xc) -1798.63211 -1799.35231 -1798.77531 -0.50429 -0.05832 0.11205 + Local -3973.74917 -4587.65975 -3946.79653 -604.64932 -510.34325 23.90037 + n-local -417.70598 -392.82845 -417.42495 8.68530 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--------------------------------------- +--------------------------------------- Iteration 2440( 8) --------------------------------------- +--------------------------------------- Iteration 2440( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.69174 -4420.23502 -4896.36412 344.21560 341.22228 1.94958 + Hartree 3104.16200 3291.90776 3112.17378 241.40436 182.17528 -21.41472 + E(xc) -1798.67263 -1799.42049 -1798.84127 -0.46207 -0.09405 0.13584 + Local -3951.94092 -4581.25432 -3962.86945 -583.94157 -511.21041 15.19230 + n-local -418.35474 -392.76282 -417.59747 7.54884 9.33991 1.67393 + augment 215.30110 212.32753 215.80776 -0.02080 -1.58883 -0.10935 + Kinetic 7211.12150 7163.13480 7218.05070 7.23468 -28.74701 -1.55591 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-553.85371111 eV + + energy without entropy= -553.85371111 energy(sigma->0) = -553.85371111 +--------------------------------------- Iteration 2441( 1) --------------------------------------- +--------------------------------------- Iteration 2441( 2) --------------------------------------- +--------------------------------------- Iteration 2441( 3) --------------------------------------- +--------------------------------------- Iteration 2441( 4) --------------------------------------- +--------------------------------------- Iteration 2441( 5) --------------------------------------- +--------------------------------------- Iteration 2441( 6) --------------------------------------- +--------------------------------------- Iteration 2441( 7) --------------------------------------- +--------------------------------------- Iteration 2441( 8) --------------------------------------- +--------------------------------------- Iteration 2441( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.60229 -4431.61830 -4880.72621 321.47499 340.19616 4.56544 + Hartree 3094.64738 3284.17287 3121.13662 235.91198 177.55376 -16.30781 + E(xc) -1798.65989 -1799.37423 -1798.86928 -0.41464 -0.13471 0.15070 + Local -3929.85293 -4562.36130 -3986.97901 -557.99592 -505.31572 7.15370 + n-local -418.93745 -393.79426 -417.23152 6.41094 9.89103 1.50389 + augment 215.35026 212.40146 215.81233 0.07326 -1.57004 -0.11446 + Kinetic 7210.96886 7163.14620 7217.98010 8.36651 -27.87626 -1.76173 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.68675 29.34526 27.89585 13.82712 -7.25578 -4.81027 + in kB 56.03600 51.89523 49.33203 24.45239 -12.83138 -8.50666 + external pressure = 52.42 kB 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2) --------------------------------------- +--------------------------------------- Iteration 2442( 3) --------------------------------------- +--------------------------------------- Iteration 2442( 4) --------------------------------------- +--------------------------------------- Iteration 2442( 5) --------------------------------------- +--------------------------------------- Iteration 2442( 6) --------------------------------------- +--------------------------------------- Iteration 2442( 7) --------------------------------------- +--------------------------------------- Iteration 2442( 8) --------------------------------------- +--------------------------------------- Iteration 2442( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.02744 -4454.29309 -4858.83165 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7) --------------------------------------- +--------------------------------------- Iteration 2444( 8) --------------------------------------- +--------------------------------------- Iteration 2444( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.78126 -4522.93578 -4808.09088 253.07729 315.08143 7.72963 + Hartree 3066.91307 3251.63011 3143.01360 211.39407 152.38900 -16.40964 + E(xc) -1798.44380 -1798.73084 -1798.79482 -0.32315 -0.24841 0.12186 + Local -3880.55999 -4445.53633 -4075.18222 -470.19658 -454.69356 5.16591 + n-local -418.15966 -400.95185 -411.73561 3.49231 11.12324 2.39027 + augment 215.37899 212.91352 215.36230 0.31330 -1.50019 -0.17664 + Kinetic 7209.25389 7165.95591 7212.51088 11.59069 -25.34008 -2.48184 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2446( 3) --------------------------------------- +--------------------------------------- Iteration 2446( 4) --------------------------------------- +--------------------------------------- Iteration 2446( 5) --------------------------------------- +--------------------------------------- Iteration 2446( 6) --------------------------------------- +--------------------------------------- Iteration 2446( 7) --------------------------------------- +--------------------------------------- Iteration 2446( 8) --------------------------------------- +--------------------------------------- Iteration 2446( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.04252 -4595.32574 -4771.14549 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Iteration 2448( 7) --------------------------------------- +--------------------------------------- Iteration 2448( 8) --------------------------------------- +--------------------------------------- Iteration 2448( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.57271 -4644.68205 -4762.66469 204.79483 247.96772 -34.21033 + Hartree 3048.78453 3202.75746 3133.94889 175.90050 123.07977 -59.60261 + E(xc) -1797.48650 -1797.39172 -1797.79799 -0.32959 -0.20526 0.03868 + Local -3858.46286 -4284.63840 -4103.13199 -386.21705 -361.87196 92.43757 + n-local -416.79095 -408.51631 -408.19759 3.13510 8.73445 3.04313 + augment 215.31756 213.53859 214.51175 0.33782 -1.19996 -0.15862 + Kinetic 7205.58464 7171.03144 7195.83587 12.54758 -20.48664 -1.96205 + Fock 0.00000 0.00000 0.00000 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2451( 4) --------------------------------------- +--------------------------------------- Iteration 2451( 5) --------------------------------------- +--------------------------------------- Iteration 2451( 6) --------------------------------------- +--------------------------------------- Iteration 2451( 7) --------------------------------------- +--------------------------------------- Iteration 2451( 8) --------------------------------------- +--------------------------------------- Iteration 2451( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.06157 -4655.06390 -4781.72472 204.41944 197.32412 -102.85818 + Hartree 3039.56665 3178.67485 3104.12067 161.67101 114.32610 -103.81023 + E(xc) -1796.17757 -1796.36345 -1796.47718 -0.36354 -0.00612 0.05575 + Local -3814.51297 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Iteration 2452( 6) --------------------------------------- +--------------------------------------- Iteration 2452( 7) --------------------------------------- +--------------------------------------- Iteration 2452( 8) --------------------------------------- +--------------------------------------- Iteration 2452( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.05808 -4644.67386 -4787.21746 209.84958 184.01328 -124.50711 + Hartree 3033.82213 3175.16613 3095.90283 160.72952 111.92148 -115.34125 + E(xc) -1795.79427 -1796.13938 -1796.12338 -0.37563 0.05233 0.07169 + Local -3787.36651 -4256.22966 -4036.92308 -371.77601 -292.48198 236.08625 + n-local -422.47182 -405.82344 -410.05240 4.67523 3.23654 0.36157 + augment 215.65811 213.48857 213.94468 0.10310 -0.78244 0.21228 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.22933009 eV + + energy without entropy= -555.22933009 energy(sigma->0) = -555.22933009 +--------------------------------------- Iteration 2453( 1) --------------------------------------- +--------------------------------------- Iteration 2453( 2) --------------------------------------- +--------------------------------------- Iteration 2453( 3) --------------------------------------- +--------------------------------------- Iteration 2453( 4) --------------------------------------- +--------------------------------------- Iteration 2453( 5) --------------------------------------- +--------------------------------------- Iteration 2453( 6) --------------------------------------- +--------------------------------------- Iteration 2453( 7) --------------------------------------- +--------------------------------------- Iteration 2453( 8) --------------------------------------- +--------------------------------------- Iteration 2453( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.50783 -4630.90560 -4789.70705 216.38926 172.94061 -142.12378 + Hartree 3026.13320 3173.83060 3090.14157 161.07297 109.09396 -124.00687 + E(xc) -1795.45062 -1795.95832 -1795.82359 -0.38538 0.09845 0.08334 + Local -3754.95904 -4267.16429 -4028.23950 -377.77721 -279.31734 261.36327 + n-local -424.10580 -403.98438 -409.74220 5.17911 2.32322 -0.32421 + augment 215.74826 213.35437 213.80918 0.04414 -0.71307 0.31829 + Kinetic 7204.85627 7166.31099 7176.05585 8.15777 -14.65606 4.23022 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2454( 1) --------------------------------------- +--------------------------------------- Iteration 2454( 2) --------------------------------------- +--------------------------------------- Iteration 2454( 3) --------------------------------------- +--------------------------------------- Iteration 2454( 4) --------------------------------------- +--------------------------------------- Iteration 2454( 5) --------------------------------------- +--------------------------------------- Iteration 2454( 6) --------------------------------------- +--------------------------------------- Iteration 2454( 7) --------------------------------------- +--------------------------------------- Iteration 2454( 8) --------------------------------------- +--------------------------------------- Iteration 2454( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2456( 5) --------------------------------------- +--------------------------------------- Iteration 2456( 6) --------------------------------------- +--------------------------------------- Iteration 2456( 7) --------------------------------------- +--------------------------------------- Iteration 2456( 8) --------------------------------------- +--------------------------------------- Iteration 2456( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5084.21924 -4595.01963 -4778.52189 231.19813 153.78809 -158.62793 + Hartree 2996.13966 3180.97398 3086.47608 161.15228 96.35213 -130.97768 + E(xc) -1794.74417 -1795.49982 -1795.28250 -0.41165 0.13948 0.05178 + Local -3654.04501 -4306.40799 -4034.98742 -391.59498 -247.75154 283.33749 + n-local -428.37992 -401.52727 -408.38192 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--------------------------------------- +--------------------------------------- Iteration 2457( 8) --------------------------------------- +--------------------------------------- Iteration 2457( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.27954 -4590.42963 -4771.45436 231.82347 152.36403 -151.45333 + Hartree 2986.85632 3186.47385 3087.47491 158.41524 90.96192 -127.92623 + E(xc) -1794.66596 -1795.36725 -1795.24841 -0.42368 0.11437 0.02034 + Local -3629.91630 -4316.27071 -4042.81443 -389.50898 -240.37961 273.45531 + n-local -428.88788 -402.21428 -407.58061 6.73414 1.94360 -0.08333 + augment 216.08714 213.04368 213.53785 -0.05880 -0.65743 0.45566 + Kinetic 7207.06815 7160.97064 7170.44525 6.64572 -14.06403 6.70161 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2459( 3) --------------------------------------- +--------------------------------------- Iteration 2459( 4) --------------------------------------- +--------------------------------------- Iteration 2459( 5) --------------------------------------- +--------------------------------------- Iteration 2459( 6) --------------------------------------- +--------------------------------------- Iteration 2459( 7) --------------------------------------- +--------------------------------------- Iteration 2459( 8) --------------------------------------- +--------------------------------------- Iteration 2459( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.79680 -4591.13468 -4761.33279 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--------------------------------------- +--------------------------------------- Iteration 2463( 3) --------------------------------------- +--------------------------------------- Iteration 2463( 4) --------------------------------------- +--------------------------------------- Iteration 2463( 5) --------------------------------------- +--------------------------------------- Iteration 2463( 6) --------------------------------------- +--------------------------------------- Iteration 2463( 7) --------------------------------------- +--------------------------------------- Iteration 2463( 8) --------------------------------------- +--------------------------------------- Iteration 2463( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.55275 -4582.07425 -4779.31246 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7) --------------------------------------- +--------------------------------------- Iteration 2465( 8) --------------------------------------- +--------------------------------------- Iteration 2465( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.87693 -4555.55932 -4796.95852 176.78560 235.67287 -49.63327 + Hartree 2969.01951 3238.17455 3077.50225 129.60401 99.18119 -78.47699 + E(xc) -1795.51596 -1795.52157 -1795.68136 -0.33823 -0.13675 0.12171 + Local -3616.54493 -4401.14471 -4012.76105 -312.01722 -324.03312 126.33054 + n-local -425.26079 -408.40328 -411.03495 4.13366 9.46754 2.45666 + augment 216.48257 213.35521 214.37345 0.43061 -1.45922 -0.22647 + Kinetic 7208.33422 7157.45029 7178.02164 13.39205 -24.26071 -4.27118 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2467( 3) --------------------------------------- +--------------------------------------- Iteration 2467( 4) --------------------------------------- +--------------------------------------- Iteration 2467( 5) --------------------------------------- +--------------------------------------- Iteration 2467( 6) --------------------------------------- +--------------------------------------- Iteration 2467( 7) --------------------------------------- +--------------------------------------- Iteration 2467( 8) --------------------------------------- +--------------------------------------- Iteration 2467( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5119.10062 -4522.40592 -4799.17510 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2469( 7) --------------------------------------- +--------------------------------------- Iteration 2469( 8) --------------------------------------- +--------------------------------------- Iteration 2469( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5160.41149 -4503.82537 -4771.93537 178.40401 329.16739 0.93723 + Hartree 2944.60177 3250.16119 3094.01767 143.09901 140.91690 -38.84726 + E(xc) -1795.54502 -1796.13578 -1795.62215 -0.20722 -0.12513 0.31958 + Local -3525.52883 -4461.13838 -4054.58999 -329.00482 -453.96260 36.75555 + n-local -428.64556 -401.10353 -412.80058 2.06750 12.09507 1.00868 + augment 216.50991 213.08969 214.41713 0.47824 -1.93642 -0.52498 + Kinetic 7208.47787 7158.74898 7179.39237 12.69348 -31.88289 -11.45315 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2471( 3) --------------------------------------- +--------------------------------------- Iteration 2471( 4) --------------------------------------- +--------------------------------------- Iteration 2471( 5) --------------------------------------- +--------------------------------------- Iteration 2471( 6) --------------------------------------- +--------------------------------------- Iteration 2471( 7) --------------------------------------- +--------------------------------------- Iteration 2471( 8) --------------------------------------- +--------------------------------------- Iteration 2471( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5192.64212 -4521.05999 -4716.78394 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2473( 7) --------------------------------------- +--------------------------------------- Iteration 2473( 8) --------------------------------------- +--------------------------------------- Iteration 2473( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5198.59286 -4573.82121 -4652.94476 210.65202 395.67236 77.87996 + Hartree 2912.46338 3240.38462 3145.02175 158.99250 177.00600 -15.80238 + E(xc) -1795.48628 -1796.03792 -1795.78019 -0.18607 -0.01546 0.17703 + Local -3455.16139 -4389.33551 -4217.44502 -374.42646 -554.31439 -57.00080 + n-local -427.54769 -403.31225 -406.64079 2.96954 12.59656 5.36448 + augment 215.89525 213.08327 213.69552 0.23257 -2.19519 -0.98211 + Kinetic 7206.34674 7165.15477 7176.32012 8.03027 -36.39402 -17.78651 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2475( 3) --------------------------------------- +--------------------------------------- Iteration 2475( 4) --------------------------------------- +--------------------------------------- Iteration 2475( 5) --------------------------------------- +--------------------------------------- Iteration 2475( 6) --------------------------------------- +--------------------------------------- Iteration 2475( 7) --------------------------------------- +--------------------------------------- Iteration 2475( 8) --------------------------------------- +--------------------------------------- Iteration 2475( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5175.19417 -4634.98627 -4607.60562 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Iteration 2477( 7) --------------------------------------- +--------------------------------------- Iteration 2477( 8) --------------------------------------- +--------------------------------------- Iteration 2477( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.06647 -4670.84298 -4602.83523 239.47930 399.45894 125.77113 + Hartree 2906.47947 3235.67813 3171.97095 158.95721 193.07080 -13.78212 + E(xc) -1795.70836 -1795.48502 -1795.88324 -0.25899 0.12410 0.02917 + Local -3505.05848 -4296.95601 -4293.04150 -398.41201 -576.76193 -103.88203 + n-local -419.26304 -411.65156 -402.63280 5.67571 10.76381 9.31562 + augment 215.12662 213.27519 213.43911 -0.13989 -2.13679 -1.23163 + Kinetic 7201.80172 7168.27520 7177.44344 1.84268 -36.48297 -20.42038 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.21485017 eV + + energy without entropy= -554.21485017 energy(sigma->0) = -554.21485017 +--------------------------------------- Iteration 2478( 1) --------------------------------------- +--------------------------------------- Iteration 2478( 2) --------------------------------------- +--------------------------------------- Iteration 2478( 3) --------------------------------------- +--------------------------------------- Iteration 2478( 4) --------------------------------------- +--------------------------------------- Iteration 2478( 5) --------------------------------------- +--------------------------------------- Iteration 2478( 6) --------------------------------------- +--------------------------------------- Iteration 2478( 7) --------------------------------------- +--------------------------------------- Iteration 2478( 8) --------------------------------------- +--------------------------------------- Iteration 2478( 9) 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Iteration 2480( 4) --------------------------------------- +--------------------------------------- Iteration 2480( 5) --------------------------------------- +--------------------------------------- Iteration 2480( 6) --------------------------------------- +--------------------------------------- Iteration 2480( 7) --------------------------------------- +--------------------------------------- Iteration 2480( 8) --------------------------------------- +--------------------------------------- Iteration 2480( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.75765 -4639.99285 -4675.12871 240.59184 391.31510 124.65711 + Hartree 2928.25199 3250.20981 3146.68706 151.28917 197.37748 -15.76267 + E(xc) -1795.71634 -1795.33171 -1795.63037 -0.26436 0.18123 0.06687 + Local 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Iteration 2481( 6) --------------------------------------- +--------------------------------------- Iteration 2481( 7) --------------------------------------- +--------------------------------------- Iteration 2481( 8) --------------------------------------- +--------------------------------------- Iteration 2481( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5075.25752 -4609.82043 -4708.75391 235.66682 392.96172 118.38386 + Hartree 2940.01474 3257.09459 3133.75428 149.01209 198.91288 -16.58200 + E(xc) -1795.63751 -1795.36208 -1795.50991 -0.23646 0.18228 0.11963 + Local -3596.85744 -4371.98436 -4157.89536 -382.15609 -578.20106 -96.40940 + n-local -418.16552 -410.47292 -409.50389 6.26825 9.60411 8.34489 + augment 215.29163 213.12668 214.21243 -0.41572 -2.03211 -1.17345 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.22078610 eV + + energy without entropy= -555.22078610 energy(sigma->0) = -555.22078610 +--------------------------------------- Iteration 2482( 1) --------------------------------------- +--------------------------------------- Iteration 2482( 2) --------------------------------------- +--------------------------------------- Iteration 2482( 3) --------------------------------------- +--------------------------------------- Iteration 2482( 4) --------------------------------------- +--------------------------------------- Iteration 2482( 5) --------------------------------------- +--------------------------------------- Iteration 2482( 6) --------------------------------------- +--------------------------------------- Iteration 2482( 7) --------------------------------------- +--------------------------------------- Iteration 2482( 8) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 2483( 2) --------------------------------------- +--------------------------------------- Iteration 2483( 3) --------------------------------------- +--------------------------------------- Iteration 2483( 4) --------------------------------------- +--------------------------------------- Iteration 2483( 5) --------------------------------------- +--------------------------------------- Iteration 2483( 6) --------------------------------------- +--------------------------------------- Iteration 2483( 7) --------------------------------------- +--------------------------------------- Iteration 2483( 8) --------------------------------------- +--------------------------------------- Iteration 2483( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2485( 5) --------------------------------------- +--------------------------------------- Iteration 2485( 6) --------------------------------------- +--------------------------------------- Iteration 2485( 7) --------------------------------------- +--------------------------------------- Iteration 2485( 8) --------------------------------------- +--------------------------------------- Iteration 2485( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.47240 -4481.88441 -4781.85691 212.16243 425.72287 95.56425 + Hartree 2988.74513 3280.24342 3112.16997 144.05384 207.86326 -16.43502 + E(xc) -1795.61827 -1796.19474 -1795.65739 -0.15249 0.11590 0.38186 + Local -3648.45356 -4509.26397 -4068.64765 -354.16100 -617.22652 -77.14797 + n-local -425.20183 -399.94825 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.69967604 eV + + energy without entropy= -554.69967604 energy(sigma->0) = -554.69967604 +--------------------------------------- Iteration 2486( 1) --------------------------------------- +--------------------------------------- Iteration 2486( 2) --------------------------------------- +--------------------------------------- Iteration 2486( 3) --------------------------------------- +--------------------------------------- Iteration 2486( 4) --------------------------------------- +--------------------------------------- Iteration 2486( 5) --------------------------------------- +--------------------------------------- Iteration 2486( 6) --------------------------------------- +--------------------------------------- Iteration 2486( 7) --------------------------------------- +--------------------------------------- Iteration 2486( 8) --------------------------------------- +--------------------------------------- Iteration 2486( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5083.27594 -4467.74484 -4774.69611 208.03945 435.78372 97.09162 + Hartree 2996.79649 3282.77130 3118.55098 143.51868 208.96479 -14.62513 + E(xc) -1795.67729 -1796.43626 -1795.80679 -0.13517 0.09872 0.41584 + Local -3654.16816 -4524.51407 -4081.81760 -349.62744 -627.26943 -80.56976 + n-local -426.62599 -398.15393 -414.18086 4.91787 12.22022 4.21710 + augment 215.88353 212.50056 214.74356 -0.50189 -2.29464 -1.02854 + Kinetic 7204.01342 7156.23823 7191.22575 -5.38101 -38.74381 -19.67533 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2488( 3) --------------------------------------- +--------------------------------------- Iteration 2488( 4) --------------------------------------- +--------------------------------------- Iteration 2488( 5) --------------------------------------- +--------------------------------------- Iteration 2488( 6) --------------------------------------- +--------------------------------------- Iteration 2488( 7) --------------------------------------- +--------------------------------------- Iteration 2488( 8) --------------------------------------- +--------------------------------------- Iteration 2488( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5082.51908 -4477.32051 -4732.58948 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1) --------------------------------------- +--------------------------------------- Iteration 2492( 2) --------------------------------------- +--------------------------------------- Iteration 2492( 3) --------------------------------------- +--------------------------------------- Iteration 2492( 4) --------------------------------------- +--------------------------------------- Iteration 2492( 5) --------------------------------------- +--------------------------------------- Iteration 2492( 6) --------------------------------------- +--------------------------------------- Iteration 2492( 7) --------------------------------------- +--------------------------------------- Iteration 2492( 8) --------------------------------------- +--------------------------------------- Iteration 2492( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2493( 3) --------------------------------------- +--------------------------------------- Iteration 2493( 4) --------------------------------------- +--------------------------------------- Iteration 2493( 5) --------------------------------------- +--------------------------------------- Iteration 2493( 6) --------------------------------------- +--------------------------------------- Iteration 2493( 7) --------------------------------------- +--------------------------------------- Iteration 2493( 8) --------------------------------------- +--------------------------------------- Iteration 2493( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.29322 -4655.27329 -4571.38097 263.86540 413.99743 196.58000 + Hartree 3015.64777 3266.17893 3220.67930 160.07750 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--------------------------------------- +--------------------------------------- Iteration 2494( 6) --------------------------------------- +--------------------------------------- Iteration 2494( 7) --------------------------------------- +--------------------------------------- Iteration 2494( 8) --------------------------------------- +--------------------------------------- Iteration 2494( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.31190 -4692.77043 -4550.82601 293.73962 403.08085 201.56473 + Hartree 3018.97769 3261.75229 3230.50621 170.55741 167.04513 10.14832 + E(xc) -1796.69230 -1797.00113 -1797.08899 -0.03648 0.30416 -0.04302 + Local -3787.96624 -4301.11551 -4401.39819 -457.58383 -549.23919 -199.65866 + n-local -419.87219 -414.56319 -405.79099 6.58344 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--------------------------------------- +--------------------------------------- Iteration 2495( 8) --------------------------------------- +--------------------------------------- Iteration 2495( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.08718 -4723.65211 -4538.90606 326.11794 394.01089 197.18905 + Hartree 3021.74739 3257.51979 3236.86929 183.29463 160.45500 7.05820 + E(xc) -1796.84841 -1797.03584 -1797.19781 -0.08668 0.32494 -0.08156 + Local -3813.91876 -4268.73620 -4418.80632 -500.91203 -533.64973 -191.64106 + n-local -418.21192 -416.92698 -405.50359 8.06867 10.65501 13.30789 + augment 215.38910 214.87477 214.07055 -0.86268 -2.66271 -1.41631 + Kinetic 7198.83033 7185.83171 7181.03944 -10.54266 -46.84364 -20.99768 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2499( 7) --------------------------------------- +--------------------------------------- Iteration 2499( 8) --------------------------------------- +--------------------------------------- Iteration 2499( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.09402 -4754.84741 -4569.00878 421.11711 373.72113 93.62501 + Hartree 3018.37103 3249.41606 3236.63581 230.73397 142.74660 -23.48747 + E(xc) -1796.83537 -1796.95946 -1796.99297 -0.25298 0.26775 0.13811 + Local -3857.34569 -4231.80974 -4392.26047 -640.39256 -495.17667 -62.83302 + n-local -414.89501 -419.61596 -409.06028 11.85904 10.94912 7.00794 + augment 214.99207 215.57482 214.63268 -1.02717 -2.57087 -1.00747 + Kinetic 7187.79174 7192.16949 7183.17847 -10.64345 -46.67272 -17.51023 + Fock 0.00000 0.00000 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Iteration 2501( 1) --------------------------------------- +--------------------------------------- Iteration 2501( 2) --------------------------------------- +--------------------------------------- Iteration 2501( 3) --------------------------------------- +--------------------------------------- Iteration 2501( 4) --------------------------------------- +--------------------------------------- Iteration 2501( 5) --------------------------------------- +--------------------------------------- Iteration 2501( 6) --------------------------------------- +--------------------------------------- Iteration 2501( 7) --------------------------------------- +--------------------------------------- Iteration 2501( 8) --------------------------------------- +--------------------------------------- Iteration 2501( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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0.183960 0.343796 0.027925 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.69521332 eV + + energy without entropy= -554.69521332 energy(sigma->0) = -554.69521332 +--------------------------------------- Iteration 2504( 1) --------------------------------------- +--------------------------------------- Iteration 2504( 2) --------------------------------------- +--------------------------------------- Iteration 2504( 3) --------------------------------------- +--------------------------------------- Iteration 2504( 4) --------------------------------------- +--------------------------------------- Iteration 2504( 5) --------------------------------------- +--------------------------------------- Iteration 2504( 6) --------------------------------------- +--------------------------------------- Iteration 2504( 7) --------------------------------------- +--------------------------------------- Iteration 2504( 8) --------------------------------------- +--------------------------------------- Iteration 2504( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.65674 -4695.98165 -4680.53545 353.97274 322.05836 -14.26701 + Hartree 2990.16214 3245.55046 3199.67704 194.87604 117.84958 -39.79253 + E(xc) -1795.34453 -1795.92300 -1795.53708 -0.34338 0.13054 0.43403 + Local -3804.07877 -4280.62373 -4254.06524 -541.75233 -420.09017 52.69939 + n-local -417.70885 -414.46909 -415.40914 11.20184 10.95085 -0.40966 + augment 214.48514 215.14047 215.14558 -0.73147 -2.44395 -0.48926 + Kinetic 7172.16148 7185.42505 7187.32978 -5.05842 -44.47133 -11.36828 + Fock 0.00000 0.00000 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Iteration 2508( 5) --------------------------------------- +--------------------------------------- Iteration 2508( 6) --------------------------------------- +--------------------------------------- Iteration 2508( 7) --------------------------------------- +--------------------------------------- Iteration 2508( 8) --------------------------------------- +--------------------------------------- Iteration 2508( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.05845 -4672.29754 -4781.49144 218.38150 277.91924 47.43807 + Hartree 2978.85832 3254.20893 3141.77291 127.20761 99.71690 -17.08278 + E(xc) -1793.99533 -1794.54506 -1794.16151 -0.17882 0.13326 0.22899 + Local -3795.17196 -4312.01031 -4100.47450 -346.46987 -359.23879 -28.31414 + n-local -416.47235 -413.62989 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--------------------------------------- +--------------------------------------- Iteration 2509( 8) --------------------------------------- +--------------------------------------- Iteration 2509( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.23400 -4667.42938 -4805.80445 191.45864 277.67960 75.69709 + Hartree 2979.22060 3258.59331 3125.91115 115.56408 98.79763 -9.79879 + E(xc) -1793.75718 -1794.24634 -1793.88994 -0.12590 0.13954 0.13281 + Local -3800.40321 -4321.19856 -4061.32628 -309.49863 -357.76215 -61.58452 + n-local -415.64481 -413.74036 -417.70692 5.01020 9.96088 5.52164 + augment 213.69285 214.42415 215.00359 -0.15386 -2.47910 -0.84310 + Kinetic 7160.08752 7175.98178 7186.81678 2.74530 -44.35387 -14.13613 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2511( 3) --------------------------------------- +--------------------------------------- Iteration 2511( 4) --------------------------------------- +--------------------------------------- Iteration 2511( 5) --------------------------------------- +--------------------------------------- Iteration 2511( 6) --------------------------------------- +--------------------------------------- Iteration 2511( 7) --------------------------------------- +--------------------------------------- Iteration 2511( 8) --------------------------------------- +--------------------------------------- Iteration 2511( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4888.08088 -4657.81283 -4845.47985 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--------------------------------------- +--------------------------------------- Iteration 2517( 8) --------------------------------------- +--------------------------------------- Iteration 2517( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.94308 -4580.20011 -4866.86763 299.74762 377.48671 110.98035 + Hartree 3015.48453 3290.29798 3044.25517 156.40305 138.08156 -10.63675 + E(xc) -1792.68904 -1793.21503 -1793.09824 -0.18548 -0.02672 0.06280 + Local -3803.15195 -4434.21348 -3914.63841 -448.74178 -489.32290 -90.27176 + n-local -419.98311 -410.35625 -413.66541 9.28456 14.47251 7.87564 + augment 213.81322 213.39331 214.24303 -0.81361 -2.75757 -1.15851 + Kinetic 7166.95902 7163.22168 7180.35339 -7.38896 -46.13104 -19.69950 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2519( 3) --------------------------------------- +--------------------------------------- Iteration 2519( 4) --------------------------------------- +--------------------------------------- Iteration 2519( 5) --------------------------------------- +--------------------------------------- Iteration 2519( 6) --------------------------------------- +--------------------------------------- Iteration 2519( 7) --------------------------------------- +--------------------------------------- Iteration 2519( 8) --------------------------------------- +--------------------------------------- Iteration 2519( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.43805 -4532.78060 -4865.14124 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Iteration 2521( 7) --------------------------------------- +--------------------------------------- Iteration 2521( 8) --------------------------------------- +--------------------------------------- Iteration 2521( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.79820 -4480.42941 -4865.68374 412.45061 369.43811 26.44765 + Hartree 3037.84445 3349.75773 3029.57162 194.60455 166.66063 -40.74323 + E(xc) -1793.63864 -1794.08144 -1794.01842 -0.33267 0.06784 0.31572 + Local -3802.36038 -4591.46954 -3899.26287 -591.74687 -517.57090 19.56879 + n-local -423.12534 -408.61578 -412.61272 14.31546 11.07587 3.12583 + augment 214.59349 213.35250 214.29755 -1.33375 -2.18929 -1.04801 + Kinetic 7179.02191 7162.65027 7180.73828 -14.48979 -37.46513 -20.76194 + Fock 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4967.26834 -4453.21537 -4868.19483 423.82547 365.14287 15.34180 + Hartree 3043.39711 3369.74907 3025.99440 201.24978 172.67701 -45.48157 + E(xc) -1794.13103 -1794.47945 -1794.46350 -0.31971 0.07124 0.35319 + Local -3807.64652 -4638.77422 -3892.97596 -609.81182 -521.26733 34.55994 + n-local -422.73579 -408.30493 -412.29680 14.20332 10.40585 2.53183 + augment 214.76321 213.36463 214.34633 -1.36351 -2.03914 -1.03694 + Kinetic 7182.73802 7163.41030 7182.13101 -14.96772 -34.91770 -21.09637 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.88947 8.52284 11.31346 12.81582 -9.92718 -14.82812 + in kB 10.41515 15.07210 20.00714 22.66396 -17.55559 -26.22259 + external pressure = 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2523( 2) --------------------------------------- +--------------------------------------- Iteration 2523( 3) --------------------------------------- +--------------------------------------- Iteration 2523( 4) --------------------------------------- +--------------------------------------- Iteration 2523( 5) --------------------------------------- +--------------------------------------- Iteration 2523( 6) --------------------------------------- +--------------------------------------- Iteration 2523( 7) --------------------------------------- +--------------------------------------- Iteration 2523( 8) --------------------------------------- +--------------------------------------- Iteration 2523( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.61606 -4426.26862 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--------------------------------------- +--------------------------------------- Iteration 2524( 5) --------------------------------------- +--------------------------------------- Iteration 2524( 6) --------------------------------------- +--------------------------------------- Iteration 2524( 7) --------------------------------------- +--------------------------------------- Iteration 2524( 8) --------------------------------------- +--------------------------------------- Iteration 2524( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.71234 -4400.79629 -4882.42720 425.03293 357.80492 11.58140 + Hartree 3057.66305 3408.36213 3014.91728 211.82167 183.08047 -51.04074 + E(xc) -1795.21747 -1795.38607 -1795.43277 -0.25085 0.08278 0.35758 + Local -3830.67313 -4729.55243 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Iteration 2525( 6) --------------------------------------- +--------------------------------------- Iteration 2525( 7) --------------------------------------- +--------------------------------------- Iteration 2525( 8) --------------------------------------- +--------------------------------------- Iteration 2525( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.72709 -4378.40197 -4894.90455 417.52160 355.20030 17.35942 + Hartree 3066.90271 3424.32687 3006.47874 216.50089 187.11879 -52.41092 + E(xc) -1795.69637 -1795.79855 -1795.84945 -0.20058 0.09252 0.32487 + Local -3849.09301 -4767.44027 -3847.06719 -622.75577 -530.45455 39.83473 + n-local -421.01031 -406.94608 -411.57486 11.95453 8.62696 3.69309 + augment 215.24006 213.37189 214.58077 -1.21366 -1.66884 -1.14323 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.16365007 eV + + energy without entropy= -555.16365007 energy(sigma->0) = -555.16365007 +--------------------------------------- Iteration 2526( 1) --------------------------------------- +--------------------------------------- Iteration 2526( 2) --------------------------------------- +--------------------------------------- Iteration 2526( 3) --------------------------------------- +--------------------------------------- Iteration 2526( 4) --------------------------------------- +--------------------------------------- Iteration 2526( 5) --------------------------------------- +--------------------------------------- Iteration 2526( 6) --------------------------------------- +--------------------------------------- Iteration 2526( 7) --------------------------------------- +--------------------------------------- Iteration 2526( 8) --------------------------------------- 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Iteration 2527( 1) --------------------------------------- +--------------------------------------- Iteration 2527( 2) --------------------------------------- +--------------------------------------- Iteration 2527( 3) --------------------------------------- +--------------------------------------- Iteration 2527( 4) --------------------------------------- +--------------------------------------- Iteration 2527( 5) --------------------------------------- +--------------------------------------- Iteration 2527( 6) --------------------------------------- +--------------------------------------- Iteration 2527( 7) --------------------------------------- +--------------------------------------- Iteration 2527( 8) --------------------------------------- +--------------------------------------- Iteration 2527( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2529( 5) --------------------------------------- +--------------------------------------- Iteration 2529( 6) --------------------------------------- +--------------------------------------- Iteration 2529( 7) --------------------------------------- +--------------------------------------- Iteration 2529( 8) --------------------------------------- +--------------------------------------- Iteration 2529( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.72251 -4341.62542 -4951.90499 373.45273 361.45572 53.53135 + Hartree 3108.38032 3450.62500 2963.61037 233.75389 195.66057 -52.61486 + E(xc) -1796.69597 -1796.60513 -1796.69517 0.03429 0.10287 0.15563 + Local -3941.02473 -4829.13173 -3747.26476 -604.53718 -545.39870 7.50571 + n-local -420.13395 -407.38043 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.32508131 eV + + energy without entropy= -555.32508131 energy(sigma->0) = -555.32508131 +--------------------------------------- Iteration 2530( 1) --------------------------------------- +--------------------------------------- Iteration 2530( 2) --------------------------------------- +--------------------------------------- Iteration 2530( 3) --------------------------------------- +--------------------------------------- Iteration 2530( 4) --------------------------------------- +--------------------------------------- Iteration 2530( 5) --------------------------------------- +--------------------------------------- Iteration 2530( 6) --------------------------------------- +--------------------------------------- Iteration 2530( 7) --------------------------------------- +--------------------------------------- Iteration 2530( 8) --------------------------------------- +--------------------------------------- Iteration 2530( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.48065 -4345.31272 -4959.35118 365.27702 368.72190 59.65850 + Hartree 3116.26245 3448.09528 2955.76226 235.79966 197.08006 -51.75486 + E(xc) -1796.80921 -1796.67608 -1796.80874 0.07144 0.09726 0.13064 + Local -3958.64101 -4822.95803 -3731.48792 -599.74697 -553.13282 1.01169 + n-local -419.59075 -407.54951 -411.90706 5.32863 8.18749 8.23405 + augment 215.69858 213.44084 214.76851 -0.62068 -1.60281 -1.47787 + Kinetic 7202.65255 7166.16462 7191.53610 -6.39550 -29.25320 -25.07903 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2532( 3) --------------------------------------- +--------------------------------------- Iteration 2532( 4) --------------------------------------- +--------------------------------------- Iteration 2532( 5) --------------------------------------- +--------------------------------------- Iteration 2532( 6) --------------------------------------- +--------------------------------------- Iteration 2532( 7) --------------------------------------- +--------------------------------------- Iteration 2532( 8) --------------------------------------- +--------------------------------------- Iteration 2532( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.78452 -4361.33340 -4960.51324 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Iteration 2534( 6) --------------------------------------- +--------------------------------------- Iteration 2534( 7) --------------------------------------- +--------------------------------------- Iteration 2534( 8) --------------------------------------- +--------------------------------------- Iteration 2534( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.41919 -4380.29425 -4946.60783 354.73130 408.17058 69.21622 + Hartree 3113.81704 3417.19141 2947.89615 221.83787 202.05974 -44.55446 + E(xc) -1796.64243 -1796.48517 -1796.77507 0.03721 0.06246 0.09338 + Local -3942.31251 -4757.26013 -3733.28093 -574.04239 -592.65292 -15.36794 + n-local -419.32722 -407.89540 -408.56519 6.04601 10.25548 8.51772 + augment 215.58529 213.27877 214.44884 -0.72576 -1.95009 -1.45811 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.55985862 eV + + energy without entropy= -554.55985862 energy(sigma->0) = -554.55985862 +--------------------------------------- Iteration 2535( 1) --------------------------------------- +--------------------------------------- Iteration 2535( 2) --------------------------------------- +--------------------------------------- Iteration 2535( 3) --------------------------------------- +--------------------------------------- Iteration 2535( 4) --------------------------------------- +--------------------------------------- Iteration 2535( 5) --------------------------------------- +--------------------------------------- Iteration 2535( 6) --------------------------------------- +--------------------------------------- Iteration 2535( 7) --------------------------------------- +--------------------------------------- Iteration 2535( 8) --------------------------------------- +--------------------------------------- Iteration 2535( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.97590 -4387.87313 -4935.38879 358.18575 417.18419 70.83349 + Hartree 3102.15166 3408.67901 2950.70882 214.20043 202.68685 -41.07306 + E(xc) -1796.37419 -1796.25051 -1796.55935 -0.00858 0.05467 0.10334 + Local -3910.08908 -4741.13263 -3746.39770 -568.24809 -601.19598 -20.77587 + n-local -420.41636 -408.28886 -408.32255 7.21218 10.91404 8.08465 + augment 215.62502 213.27535 214.40338 -0.84222 -2.04442 -1.40202 + Kinetic 7203.02768 7163.88304 7189.06331 -9.01090 -36.67001 -23.97193 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2536( 1) --------------------------------------- +--------------------------------------- Iteration 2536( 2) --------------------------------------- +--------------------------------------- Iteration 2536( 3) --------------------------------------- +--------------------------------------- Iteration 2536( 4) --------------------------------------- +--------------------------------------- Iteration 2536( 5) --------------------------------------- +--------------------------------------- Iteration 2536( 6) --------------------------------------- +--------------------------------------- Iteration 2536( 7) --------------------------------------- +--------------------------------------- Iteration 2536( 8) --------------------------------------- +--------------------------------------- Iteration 2536( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2539( 7) --------------------------------------- +--------------------------------------- Iteration 2539( 8) --------------------------------------- +--------------------------------------- Iteration 2539( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.41091 -4396.33428 -4871.36186 386.13251 439.90882 89.46261 + Hartree 3030.47933 3383.26612 2983.42236 185.61633 203.44714 -19.52395 + E(xc) -1795.42838 -1795.55939 -1795.80888 -0.25166 0.03304 0.14786 + Local -3718.47650 -4705.75823 -3839.56669 -559.84514 -621.59185 -62.94411 + n-local -425.61413 -407.23745 -407.29842 12.91517 12.70537 6.51055 + augment 215.91601 213.17463 214.23472 -1.34176 -2.34088 -1.06871 + Kinetic 7202.06511 7158.55124 7183.95233 -15.24258 -40.83707 -19.28479 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2543( 6) --------------------------------------- +--------------------------------------- Iteration 2543( 7) --------------------------------------- +--------------------------------------- Iteration 2543( 8) --------------------------------------- +--------------------------------------- Iteration 2543( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5144.35278 -4433.21994 -4809.26301 365.70827 410.67423 88.34993 + Hartree 2969.80897 3334.50281 3031.70172 159.46023 190.68569 0.83330 + E(xc) -1794.90257 -1795.19259 -1795.20125 -0.37827 0.09689 0.26221 + Local -3570.31864 -4617.84450 -3948.37588 -511.10249 -579.93650 -87.21999 + n-local -427.70776 -405.18573 -408.40780 14.47512 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Iteration 2548( 7) --------------------------------------- +--------------------------------------- Iteration 2548( 8) --------------------------------------- +--------------------------------------- Iteration 2548( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5153.44071 -4565.61540 -4731.89692 219.66745 312.57379 105.39180 + Hartree 2940.59346 3250.71429 3082.35201 102.03456 150.99114 42.17602 + E(xc) -1794.59751 -1794.62759 -1794.73791 -0.23249 0.19251 0.41330 + Local -3529.42557 -4405.98632 -4073.86859 -316.87343 -447.99826 -148.62559 + n-local -427.13127 -410.64240 -408.78021 8.47257 7.61288 1.27949 + augment 216.25418 213.63939 214.09981 -0.77800 -2.01039 -0.64930 + Kinetic 7202.76026 7157.70408 7171.54833 -8.49099 -36.87432 -15.23651 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2550( 3) --------------------------------------- +--------------------------------------- Iteration 2550( 4) --------------------------------------- +--------------------------------------- Iteration 2550( 5) --------------------------------------- +--------------------------------------- Iteration 2550( 6) --------------------------------------- +--------------------------------------- Iteration 2550( 7) --------------------------------------- +--------------------------------------- Iteration 2550( 8) --------------------------------------- +--------------------------------------- Iteration 2550( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.36618 -4593.15005 -4705.47608 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--------------------------------------- +--------------------------------------- Iteration 2551( 5) --------------------------------------- +--------------------------------------- Iteration 2551( 6) --------------------------------------- +--------------------------------------- Iteration 2551( 7) --------------------------------------- +--------------------------------------- Iteration 2551( 8) --------------------------------------- +--------------------------------------- Iteration 2551( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.26432 -4596.17572 -4695.91285 138.68883 271.14103 179.12264 + Hartree 2924.70679 3236.20442 3124.56826 69.62157 132.70411 77.97406 + E(xc) -1794.89393 -1794.79489 -1794.90569 -0.18008 0.16907 0.29770 + Local -3514.27834 -4363.19770 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Iteration 2552( 6) --------------------------------------- +--------------------------------------- Iteration 2552( 7) --------------------------------------- +--------------------------------------- Iteration 2552( 8) --------------------------------------- +--------------------------------------- Iteration 2552( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5150.90673 -4592.48199 -4688.79726 120.31654 267.09087 205.80247 + Hartree 2917.25263 3237.68103 3139.70216 62.07768 129.90757 86.81015 + E(xc) -1794.93302 -1794.83310 -1794.90405 -0.17624 0.13201 0.24221 + Local -3502.72856 -4368.63018 -4177.08893 -183.71416 -385.41251 -284.31548 + n-local -424.91407 -411.92211 -410.20307 5.01909 6.45009 6.21675 + augment 216.13270 213.84092 214.28116 -0.43063 -1.67986 -1.34356 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.17484644 eV + + energy without entropy= -554.17484644 energy(sigma->0) = -554.17484644 +--------------------------------------- Iteration 2553( 1) --------------------------------------- +--------------------------------------- Iteration 2553( 2) --------------------------------------- +--------------------------------------- Iteration 2553( 3) --------------------------------------- +--------------------------------------- Iteration 2553( 4) --------------------------------------- +--------------------------------------- Iteration 2553( 5) --------------------------------------- +--------------------------------------- Iteration 2553( 6) --------------------------------------- +--------------------------------------- Iteration 2553( 7) --------------------------------------- +--------------------------------------- Iteration 2553( 8) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 2554( 2) --------------------------------------- +--------------------------------------- Iteration 2554( 3) --------------------------------------- +--------------------------------------- Iteration 2554( 4) --------------------------------------- +--------------------------------------- Iteration 2554( 5) --------------------------------------- +--------------------------------------- Iteration 2554( 6) --------------------------------------- +--------------------------------------- Iteration 2554( 7) --------------------------------------- +--------------------------------------- Iteration 2554( 8) --------------------------------------- +--------------------------------------- Iteration 2554( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2555( 3) --------------------------------------- +--------------------------------------- Iteration 2555( 4) --------------------------------------- +--------------------------------------- Iteration 2555( 5) --------------------------------------- +--------------------------------------- Iteration 2555( 6) --------------------------------------- +--------------------------------------- Iteration 2555( 7) --------------------------------------- +--------------------------------------- Iteration 2555( 8) --------------------------------------- +--------------------------------------- Iteration 2555( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5175.62668 -4554.16834 -4675.09761 94.63947 279.23712 257.43899 + Hartree 2897.51146 3249.00697 3178.74535 49.71563 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--------------------------------------- +--------------------------------------- Iteration 2556( 6) --------------------------------------- +--------------------------------------- Iteration 2556( 7) --------------------------------------- +--------------------------------------- Iteration 2556( 8) --------------------------------------- +--------------------------------------- Iteration 2556( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5187.09089 -4538.60045 -4670.30859 95.47690 287.72840 260.28839 + Hartree 2894.58047 3252.72905 3187.48493 48.55386 137.12110 91.43732 + E(xc) -1794.75711 -1795.00039 -1794.80257 -0.24386 -0.00996 0.06992 + Local -3444.13172 -4434.56019 -4246.31797 -145.83807 -412.11339 -335.51484 + n-local -426.93631 -406.93681 -412.05159 5.18242 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--------------------------------------- +--------------------------------------- Iteration 2557( 8) --------------------------------------- +--------------------------------------- Iteration 2557( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5198.28468 -4525.05563 -4664.57189 100.06381 296.74933 255.08434 + Hartree 2894.24962 3255.80463 3193.18686 48.11919 141.94162 85.15804 + E(xc) -1794.67797 -1795.04172 -1794.79977 -0.27312 -0.03394 0.04946 + Local -3434.34617 -4449.90356 -4257.40262 -149.16291 -425.25000 -323.73015 + n-local -427.87800 -405.20175 -411.69568 5.87013 8.68041 10.57399 + augment 216.29005 213.18591 214.28640 -0.52309 -1.62449 -1.78095 + Kinetic 7204.80502 7155.47148 7174.60604 -4.38313 -29.02319 -31.36425 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2561( 6) --------------------------------------- +--------------------------------------- Iteration 2561( 7) --------------------------------------- +--------------------------------------- Iteration 2561( 8) --------------------------------------- +--------------------------------------- Iteration 2561( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5215.27496 -4511.08572 -4638.25369 128.96940 317.27164 162.15420 + Hartree 2914.75015 3264.08271 3188.58931 38.43529 159.73353 46.27894 + E(xc) -1794.05133 -1794.61981 -1794.60435 -0.44443 -0.04943 0.13336 + Local -3446.21429 -4470.10612 -4273.09218 -161.91838 -461.91372 -198.60859 + n-local -432.29231 -404.38203 -408.89758 9.65853 8.75868 6.86497 + augment 216.66765 212.71795 213.96381 -0.85723 -1.60441 -1.29406 + Kinetic 7209.00152 7148.88014 7171.27021 -8.61534 -28.64256 -23.94749 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.35924 2.25993 15.74834 5.22784 -6.44626 -8.41867 + in kB 16.55122 3.99654 27.84994 9.24510 -11.39981 -14.88788 + external pressure = 16.13 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.635057 0.109899 0.822626 + 4.51952 4.99157 3.06378 1.373547 -1.766307 -0.555759 + 0.10802 0.00171 7.09764 -0.509383 1.867575 -1.891789 + -0.40612 1.61870 2.79335 1.084234 -1.846617 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.58979354 eV + + energy without entropy= -554.58979354 energy(sigma->0) = -554.58979354 +--------------------------------------- Iteration 2562( 1) --------------------------------------- +--------------------------------------- Iteration 2562( 2) --------------------------------------- +--------------------------------------- Iteration 2562( 3) --------------------------------------- +--------------------------------------- Iteration 2562( 4) --------------------------------------- +--------------------------------------- Iteration 2562( 5) --------------------------------------- +--------------------------------------- Iteration 2562( 6) --------------------------------------- +--------------------------------------- Iteration 2562( 7) --------------------------------------- +--------------------------------------- Iteration 2562( 8) --------------------------------------- +--------------------------------------- Iteration 2562( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5209.15660 -4514.26397 -4634.97853 130.55908 314.22916 127.25906 + Hartree 2922.30933 3267.54023 3184.08977 31.89898 161.67783 35.96683 + E(xc) -1793.89345 -1794.43115 -1794.53688 -0.47781 -0.02280 0.18851 + Local -3461.10836 -4470.59847 -4270.45921 -155.46379 -461.33691 -156.47485 + n-local -432.62811 -405.11365 -408.14650 10.45842 8.19355 4.94117 + augment 216.69479 212.65683 213.87316 -0.91337 -1.55749 -1.09159 + Kinetic 7209.25485 7147.77862 7170.54582 -9.32438 -28.32382 -21.04571 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 2563( 1) --------------------------------------- +--------------------------------------- Iteration 2563( 2) --------------------------------------- +--------------------------------------- Iteration 2563( 3) --------------------------------------- +--------------------------------------- Iteration 2563( 4) --------------------------------------- +--------------------------------------- Iteration 2563( 5) --------------------------------------- +--------------------------------------- Iteration 2563( 6) --------------------------------------- +--------------------------------------- Iteration 2563( 7) --------------------------------------- +--------------------------------------- Iteration 2563( 8) --------------------------------------- +--------------------------------------- Iteration 2563( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2564( 3) --------------------------------------- +--------------------------------------- Iteration 2564( 4) --------------------------------------- +--------------------------------------- Iteration 2564( 5) --------------------------------------- +--------------------------------------- Iteration 2564( 6) --------------------------------------- +--------------------------------------- Iteration 2564( 7) --------------------------------------- +--------------------------------------- Iteration 2564( 8) --------------------------------------- +--------------------------------------- Iteration 2564( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5185.56891 -4515.26373 -4640.98974 120.56613 300.00894 61.32580 + Hartree 2935.19812 3280.23380 3175.72704 15.16440 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--------------------------------------- +--------------------------------------- Iteration 2565( 6) --------------------------------------- +--------------------------------------- Iteration 2565( 7) --------------------------------------- +--------------------------------------- Iteration 2565( 8) --------------------------------------- +--------------------------------------- Iteration 2565( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5169.53274 -4509.89466 -4651.67552 110.01727 291.91709 36.42553 + Hartree 2940.03432 3289.91445 3172.13737 5.72843 159.94145 12.40510 + E(xc) -1793.77921 -1794.11757 -1794.45211 -0.46005 0.04946 0.32697 + Local -3517.19602 -4497.70271 -4242.85463 -107.64972 -439.95136 -50.47285 + n-local -430.85533 -406.68182 -407.65827 10.45233 6.17564 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--------------------------------------- +--------------------------------------- Iteration 2566( 8) --------------------------------------- +--------------------------------------- Iteration 2566( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.63062 -4499.69816 -4667.63227 97.50142 285.29815 20.14038 + Hartree 2944.18876 3301.52376 3168.51484 -3.96110 158.25711 8.93496 + E(xc) -1793.88683 -1794.14966 -1794.50278 -0.43013 0.04644 0.34574 + Local -3537.45378 -4519.36584 -4225.32313 -85.95716 -432.28394 -32.48696 + n-local -429.59826 -407.01459 -408.23217 9.94900 5.95860 -0.68639 + augment 216.35507 212.47871 213.89924 -0.83628 -1.37712 -0.41011 + Kinetic 7206.97866 7147.18438 7173.58179 -9.21956 -25.96832 -11.00198 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2568( 3) --------------------------------------- +--------------------------------------- Iteration 2568( 4) --------------------------------------- +--------------------------------------- Iteration 2568( 5) --------------------------------------- +--------------------------------------- Iteration 2568( 6) --------------------------------------- +--------------------------------------- Iteration 2568( 7) --------------------------------------- +--------------------------------------- Iteration 2568( 8) --------------------------------------- +--------------------------------------- Iteration 2568( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.36160 -4465.44901 -4712.85128 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+--------------------------------------- Iteration 2569( 5) --------------------------------------- +--------------------------------------- Iteration 2569( 6) --------------------------------------- +--------------------------------------- Iteration 2569( 7) --------------------------------------- +--------------------------------------- Iteration 2569( 8) --------------------------------------- +--------------------------------------- Iteration 2569( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.45216 -4442.60393 -4740.08626 62.66807 282.38621 31.46656 + Hartree 2958.40254 3342.52367 3152.75113 -30.13594 156.17078 14.68890 + E(xc) -1794.55997 -1794.70949 -1794.94204 -0.38663 -0.04398 0.29595 + Local -3602.68992 -4615.67571 -4145.61250 -26.06127 -427.39793 -50.40866 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Iteration 2570( 7) --------------------------------------- +--------------------------------------- Iteration 2570( 8) --------------------------------------- +--------------------------------------- Iteration 2570( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5076.55159 -4417.31763 -4768.32293 54.78346 286.86075 53.30929 + Hartree 2965.44855 3356.85206 3144.39398 -36.15178 156.82131 20.73527 + E(xc) -1794.89728 -1795.06786 -1795.20447 -0.38599 -0.08473 0.24619 + Local -3626.01483 -4654.30536 -4111.87861 -12.17612 -432.03529 -77.06673 + n-local -425.01061 -405.45232 -413.42474 9.24494 7.76649 1.39449 + augment 215.96241 212.55070 214.70350 -0.74498 -1.48384 -0.36558 + Kinetic 7204.06658 7149.86616 7185.42812 -7.72182 -25.58293 -8.68159 + Fock 0.00000 0.00000 0.00000 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2573( 4) --------------------------------------- +--------------------------------------- Iteration 2573( 5) --------------------------------------- +--------------------------------------- Iteration 2573( 6) --------------------------------------- +--------------------------------------- Iteration 2573( 7) --------------------------------------- +--------------------------------------- Iteration 2573( 8) --------------------------------------- +--------------------------------------- Iteration 2573( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.20849 -4340.73695 -4842.54246 41.28141 306.91579 144.28685 + Hartree 2996.50824 3399.21918 3108.81493 -42.33602 159.78119 41.91775 + E(xc) -1796.19525 -1796.59053 -1796.43240 -0.33651 -0.19698 0.04576 + Local -3699.47379 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Iteration 2574( 6) --------------------------------------- +--------------------------------------- Iteration 2574( 7) --------------------------------------- +--------------------------------------- Iteration 2574( 8) --------------------------------------- +--------------------------------------- Iteration 2574( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.20462 -4320.52436 -4860.69905 38.43889 312.11123 174.00419 + Hartree 3009.54236 3411.95476 3095.03154 -41.42300 159.88792 48.37099 + E(xc) -1796.63256 -1797.12348 -1796.89940 -0.29977 -0.22122 -0.01138 + Local -3725.65180 -4803.51291 -3975.34489 8.97666 -456.60509 -216.15272 + n-local -424.00560 -400.98177 -415.91890 7.85854 10.51863 8.82109 + augment 215.96206 212.96897 215.44822 -0.65117 -1.76308 -0.84964 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.82220313 eV + + energy without entropy= -554.82220313 energy(sigma->0) = -554.82220313 +--------------------------------------- Iteration 2575( 1) --------------------------------------- +--------------------------------------- Iteration 2575( 2) --------------------------------------- +--------------------------------------- Iteration 2575( 3) --------------------------------------- +--------------------------------------- Iteration 2575( 4) --------------------------------------- +--------------------------------------- Iteration 2575( 5) --------------------------------------- +--------------------------------------- Iteration 2575( 6) --------------------------------------- +--------------------------------------- Iteration 2575( 7) --------------------------------------- +--------------------------------------- Iteration 2575( 8) --------------------------------------- +--------------------------------------- Iteration 2575( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.32650 -4305.71732 -4875.48989 35.80909 314.47584 199.31147 + Hartree 3023.11793 3423.03904 3081.66762 -39.90099 158.94324 54.32253 + E(xc) -1797.02336 -1797.58941 -1797.32111 -0.25915 -0.23071 -0.04521 + Local -3753.25399 -4829.50605 -3946.90914 9.72737 -457.16971 -245.33080 + n-local -424.25208 -400.43117 -415.86629 7.10512 10.89699 10.23405 + augment 216.01209 213.13414 215.54410 -0.60321 -1.83133 -0.97828 + Kinetic 7205.92377 7162.68853 7199.65190 -6.18849 -30.67840 -14.35599 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 2577( 3) --------------------------------------- +--------------------------------------- Iteration 2577( 4) --------------------------------------- +--------------------------------------- Iteration 2577( 5) --------------------------------------- +--------------------------------------- Iteration 2577( 6) --------------------------------------- +--------------------------------------- Iteration 2577( 7) --------------------------------------- +--------------------------------------- Iteration 2577( 8) --------------------------------------- +--------------------------------------- Iteration 2577( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.12613 -4296.98489 -4895.42383 32.19726 308.05470 229.98735 + Hartree 3049.12140 3437.70590 3059.78204 -36.01040 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--------------------------------------- +--------------------------------------- Iteration 2578( 6) --------------------------------------- +--------------------------------------- Iteration 2578( 7) --------------------------------------- +--------------------------------------- Iteration 2578( 8) --------------------------------------- +--------------------------------------- Iteration 2578( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.35197 -4304.05740 -4899.95176 32.40052 299.36393 234.02859 + Hartree 3060.29729 3440.45237 3052.30444 -33.43261 147.94840 68.72598 + E(xc) -1797.85570 -1798.38854 -1798.12514 -0.16542 -0.16175 0.03296 + Local -3841.26200 -4851.45867 -3890.99255 5.48973 -430.53435 -292.28616 + n-local -423.31434 -401.83496 -415.65960 5.54796 10.13226 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--------------------------------------- +--------------------------------------- Iteration 2579( 8) --------------------------------------- +--------------------------------------- Iteration 2579( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.84203 -4318.26268 -4899.90179 35.15893 287.92211 230.77057 + Hartree 3069.52834 3440.07136 3047.41668 -29.85964 141.65876 71.86929 + E(xc) -1798.04667 -1798.48052 -1798.27140 -0.15595 -0.12201 0.10105 + Local -3868.19166 -4838.61006 -3885.16152 -1.16226 -413.21260 -292.80897 + n-local -422.36857 -403.25540 -415.28117 5.25043 9.44591 9.28359 + augment 216.07975 213.91737 215.60714 -0.45130 -1.94813 -1.13881 + Kinetic 7206.54264 7174.12492 7200.34949 -4.52368 -34.63552 -17.09872 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2581( 3) --------------------------------------- +--------------------------------------- Iteration 2581( 4) --------------------------------------- +--------------------------------------- Iteration 2581( 5) --------------------------------------- +--------------------------------------- Iteration 2581( 6) --------------------------------------- +--------------------------------------- Iteration 2581( 7) --------------------------------------- +--------------------------------------- Iteration 2581( 8) --------------------------------------- +--------------------------------------- Iteration 2581( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.85243 -4362.77697 -4884.07623 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--------------------------------------- +--------------------------------------- Iteration 2582( 5) --------------------------------------- +--------------------------------------- Iteration 2582( 6) --------------------------------------- +--------------------------------------- Iteration 2582( 7) --------------------------------------- +--------------------------------------- Iteration 2582( 8) --------------------------------------- +--------------------------------------- Iteration 2582( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.42011 -4389.55034 -4868.21286 66.42634 246.30671 188.94567 + Hartree 3081.87946 3423.14248 3045.47537 -7.79829 118.53376 73.98035 + E(xc) -1798.30446 -1798.35051 -1798.44597 -0.21899 -0.04831 0.32197 + Local -3912.56051 -4756.36803 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Iteration 2583( 6) --------------------------------------- +--------------------------------------- Iteration 2583( 7) --------------------------------------- +--------------------------------------- Iteration 2583( 8) --------------------------------------- +--------------------------------------- Iteration 2583( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.05305 -4416.61162 -4848.28378 85.05388 232.01988 169.64616 + Hartree 3080.48838 3413.72381 3047.70873 3.94313 110.40843 71.82459 + E(xc) -1798.20481 -1798.14615 -1798.37768 -0.27082 -0.04317 0.37492 + Local -3909.94450 -4721.66715 -3930.28896 -85.19663 -328.51057 -238.61627 + n-local -418.92701 -410.47046 -410.65868 7.36505 7.66147 2.82149 + augment 215.98123 214.42279 215.02061 -0.49979 -1.84666 -0.73272 + 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1) --------------------------------------- +--------------------------------------- Iteration 2585( 2) --------------------------------------- +--------------------------------------- Iteration 2585( 3) --------------------------------------- +--------------------------------------- Iteration 2585( 4) --------------------------------------- +--------------------------------------- Iteration 2585( 5) --------------------------------------- +--------------------------------------- Iteration 2585( 6) --------------------------------------- +--------------------------------------- Iteration 2585( 7) --------------------------------------- +--------------------------------------- Iteration 2585( 8) --------------------------------------- +--------------------------------------- Iteration 2585( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2586( 3) --------------------------------------- +--------------------------------------- Iteration 2586( 4) --------------------------------------- +--------------------------------------- Iteration 2586( 5) --------------------------------------- +--------------------------------------- Iteration 2586( 6) --------------------------------------- +--------------------------------------- Iteration 2586( 7) --------------------------------------- +--------------------------------------- Iteration 2586( 8) --------------------------------------- +--------------------------------------- Iteration 2586( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.37349 -4478.57207 -4789.17391 148.84557 192.19223 113.72662 + Hartree 3064.83047 3382.95178 3055.78204 42.60839 86.00508 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--------------------------------------- +--------------------------------------- Iteration 2588( 8) --------------------------------------- +--------------------------------------- Iteration 2588( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.54751 -4487.89459 -4774.99694 173.73361 172.04616 83.40561 + Hartree 3052.29827 3366.48632 3058.04904 58.54868 68.36704 44.34607 + E(xc) -1796.73567 -1796.67058 -1797.15047 -0.59437 -0.12980 0.36713 + Local -3816.21872 -4604.81008 -4007.06327 -225.81671 -228.58086 -132.06848 + n-local -423.25134 -413.29593 -407.00021 12.53010 8.08208 -0.59500 + augment 216.20072 214.17184 214.46744 -0.76225 -1.69716 -0.15622 + Kinetic 7206.09170 7171.32022 7184.60084 -3.92519 -28.99677 -4.43054 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2590( 3) --------------------------------------- +--------------------------------------- Iteration 2590( 4) --------------------------------------- +--------------------------------------- Iteration 2590( 5) --------------------------------------- +--------------------------------------- Iteration 2590( 6) --------------------------------------- +--------------------------------------- Iteration 2590( 7) --------------------------------------- +--------------------------------------- Iteration 2590( 8) --------------------------------------- +--------------------------------------- Iteration 2590( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.70648 -4468.51894 -4792.19900 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7) --------------------------------------- +--------------------------------------- Iteration 2592( 8) --------------------------------------- +--------------------------------------- Iteration 2592( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.69336 -4432.75380 -4833.93755 112.55102 148.63990 50.31325 + Hartree 3040.53929 3343.91425 3051.31440 38.48991 34.25500 25.27993 + E(xc) -1795.78783 -1796.28708 -1795.97625 -0.52016 -0.30371 0.28040 + Local -3765.36312 -4627.89362 -3948.71903 -147.57580 -168.12182 -81.30164 + n-local -426.23523 -404.49257 -413.80035 9.44710 10.81147 -0.45928 + augment 216.19128 213.33111 214.83000 -0.50338 -1.83341 0.03662 + Kinetic 7203.85180 7161.43593 7185.40935 -1.25218 -29.33309 -0.47245 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2594( 3) --------------------------------------- +--------------------------------------- Iteration 2594( 4) --------------------------------------- +--------------------------------------- Iteration 2594( 5) --------------------------------------- +--------------------------------------- Iteration 2594( 6) --------------------------------------- +--------------------------------------- Iteration 2594( 7) --------------------------------------- +--------------------------------------- Iteration 2594( 8) --------------------------------------- +--------------------------------------- Iteration 2594( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5016.82475 -4403.85916 -4877.11796 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7) --------------------------------------- +--------------------------------------- Iteration 2596( 8) --------------------------------------- +--------------------------------------- Iteration 2596( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.93936 -4405.97966 -4893.11061 -17.29810 129.67292 43.38379 + Hartree 3042.73840 3313.23452 3061.09427 -21.06352 20.03149 4.99984 + E(xc) -1795.12028 -1795.93212 -1794.85342 -0.36439 -0.26729 0.15788 + Local -3775.55066 -4615.84339 -3909.08832 35.32399 -134.90386 -51.45281 + n-local -425.38208 -397.79022 -422.30941 3.75128 9.73705 2.05066 + augment 215.82442 212.69095 215.27248 0.05858 -1.72479 -0.15009 + Kinetic 7199.29190 7154.16815 7188.43716 4.80840 -28.90568 -1.91207 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2598( 3) --------------------------------------- +--------------------------------------- Iteration 2598( 4) --------------------------------------- +--------------------------------------- Iteration 2598( 5) --------------------------------------- +--------------------------------------- Iteration 2598( 6) --------------------------------------- +--------------------------------------- Iteration 2598( 7) --------------------------------------- +--------------------------------------- Iteration 2598( 8) --------------------------------------- +--------------------------------------- Iteration 2598( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.22129 -4450.52856 -4866.26994 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--------------------------------------- +--------------------------------------- Iteration 2600( 8) --------------------------------------- +--------------------------------------- Iteration 2600( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.16845 -4527.83210 -4804.88754 -52.06217 126.33157 23.53256 + Hartree 3058.92066 3286.37612 3099.96149 -44.07493 38.83068 -28.59354 + E(xc) -1795.11698 -1795.48287 -1794.98358 -0.47573 -0.16289 0.05985 + Local -3847.09891 -4476.90150 -4030.94822 91.91815 -154.38534 4.76716 + n-local -421.94935 -406.04182 -416.68373 4.30579 7.19857 4.18015 + augment 215.45569 213.22423 214.86902 0.15292 -1.41585 -0.43040 + Kinetic 7194.84808 7159.90844 7186.33334 8.23090 -24.70606 -5.08544 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 2602( 3) --------------------------------------- +--------------------------------------- Iteration 2602( 4) --------------------------------------- +--------------------------------------- Iteration 2602( 5) --------------------------------------- +--------------------------------------- Iteration 2602( 6) --------------------------------------- +--------------------------------------- Iteration 2602( 7) --------------------------------------- +--------------------------------------- Iteration 2602( 8) --------------------------------------- +--------------------------------------- Iteration 2602( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.56197 -4608.26822 -4735.65031 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2604( 7) --------------------------------------- +--------------------------------------- Iteration 2604( 8) --------------------------------------- +--------------------------------------- Iteration 2604( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.52325 -4661.59542 -4685.47415 9.61436 155.68837 -37.27013 + Hartree 3095.97784 3292.13271 3117.37061 -20.43548 77.54552 -70.55730 + E(xc) -1795.90786 -1795.77982 -1796.14344 -0.60601 -0.13128 0.09942 + Local -3957.43827 -4364.19715 -4156.01736 10.51998 -226.50326 105.69999 + n-local -419.22359 -417.15208 -406.39883 7.89290 6.32742 2.81424 + augment 215.48208 214.27503 214.22425 -0.07633 -1.23564 -0.34305 + Kinetic 7196.05992 7172.78716 7181.67707 6.64802 -21.53887 -4.48862 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2606( 2) --------------------------------------- +--------------------------------------- Iteration 2606( 3) --------------------------------------- +--------------------------------------- Iteration 2606( 4) --------------------------------------- +--------------------------------------- Iteration 2606( 5) --------------------------------------- +--------------------------------------- Iteration 2606( 6) --------------------------------------- +--------------------------------------- Iteration 2606( 7) --------------------------------------- +--------------------------------------- Iteration 2606( 8) --------------------------------------- +--------------------------------------- Iteration 2606( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4849.78508 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--------------------------------------- +--------------------------------------- Iteration 2607( 5) --------------------------------------- +--------------------------------------- Iteration 2607( 6) --------------------------------------- +--------------------------------------- Iteration 2607( 7) --------------------------------------- +--------------------------------------- Iteration 2607( 8) --------------------------------------- +--------------------------------------- Iteration 2607( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4848.81514 -4658.83839 -4670.97452 54.66704 191.18398 -70.88870 + Hartree 3123.52882 3298.75332 3116.55718 -0.46048 101.92464 -83.82044 + E(xc) -1796.38940 -1796.42032 -1796.76228 -0.55756 -0.16706 0.22070 + Local -4007.36120 -4373.76654 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----------------------------------------------------------------------------------- + total drift: -0.184635 0.047466 0.160716 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.44112185 eV + + energy without entropy= -554.44112185 energy(sigma->0) = -554.44112185 +--------------------------------------- Iteration 2608( 1) --------------------------------------- +--------------------------------------- Iteration 2608( 2) --------------------------------------- +--------------------------------------- Iteration 2608( 3) --------------------------------------- +--------------------------------------- Iteration 2608( 4) --------------------------------------- +--------------------------------------- Iteration 2608( 5) --------------------------------------- +--------------------------------------- Iteration 2608( 6) --------------------------------------- +--------------------------------------- Iteration 2608( 7) --------------------------------------- +--------------------------------------- Iteration 2608( 8) --------------------------------------- +--------------------------------------- Iteration 2608( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4852.96730 -4635.97521 -4680.99098 62.71331 201.85076 -70.96115 + Hartree 3129.61272 3299.50935 3117.33886 4.96650 109.65869 -82.15507 + E(xc) -1796.47773 -1796.67116 -1796.85486 -0.49599 -0.15000 0.24506 + Local -4011.18222 -4394.82078 -4158.41777 -64.38814 -305.70169 147.88516 + n-local -421.58806 -413.79366 -405.21384 7.91476 7.06799 0.09766 + augment 215.85006 214.20818 214.13505 -0.17743 -1.18610 -0.10638 + Kinetic 7203.04861 7174.65357 7182.24843 3.66934 -21.13067 -3.61175 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.06889 3.88310 29.01771 14.20235 -9.59101 -8.60647 + in kB 40.79586 6.86701 51.31598 25.11595 -16.96110 -15.21999 + external pressure = 32.99 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.088925 0.325491 -1.880143 + 4.51830 4.97305 3.23365 0.838156 -0.458038 -1.088866 + 9.71790 0.01626 6.89700 2.591047 0.692295 0.037057 + -0.47115 1.64085 2.91347 1.483665 -0.655889 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.40387913 eV + + energy without entropy= -554.40387913 energy(sigma->0) = -554.40387913 +--------------------------------------- Iteration 2609( 1) --------------------------------------- +--------------------------------------- Iteration 2609( 2) --------------------------------------- +--------------------------------------- Iteration 2609( 3) --------------------------------------- +--------------------------------------- Iteration 2609( 4) --------------------------------------- +--------------------------------------- Iteration 2609( 5) --------------------------------------- +--------------------------------------- Iteration 2609( 6) --------------------------------------- +--------------------------------------- Iteration 2609( 7) --------------------------------------- +--------------------------------------- Iteration 2609( 8) --------------------------------------- +--------------------------------------- Iteration 2609( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.96334 -4605.03607 -4696.20145 67.73087 211.79556 -64.45289 + Hartree 3134.02284 3300.73795 3118.56470 10.22487 117.61852 -77.77593 + E(xc) -1796.55315 -1796.93692 -1796.91428 -0.41989 -0.11917 0.24896 + Local -4009.71878 -4423.59396 -4145.78122 -74.74478 -323.98952 137.19811 + n-local -422.66870 -410.54688 -406.50996 6.98274 6.52049 0.24231 + augment 215.97410 214.00338 214.21361 -0.15811 -1.15846 -0.10685 + Kinetic 7205.42097 7173.23959 7183.18006 3.18617 -21.16359 -3.83462 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2611( 3) --------------------------------------- +--------------------------------------- Iteration 2611( 4) --------------------------------------- +--------------------------------------- Iteration 2611( 5) --------------------------------------- +--------------------------------------- Iteration 2611( 6) --------------------------------------- +--------------------------------------- Iteration 2611( 7) --------------------------------------- +--------------------------------------- Iteration 2611( 8) --------------------------------------- +--------------------------------------- Iteration 2611( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4880.98830 -4532.28683 -4735.14129 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2613( 7) --------------------------------------- +--------------------------------------- Iteration 2613( 8) --------------------------------------- +--------------------------------------- Iteration 2613( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.32069 -4469.70896 -4772.37719 86.20145 255.22426 3.56785 + Hartree 3142.43627 3322.66484 3112.10606 38.91726 152.19956 -45.62810 + E(xc) -1796.88914 -1797.74452 -1797.17049 -0.17474 0.03860 0.11627 + Local -3990.77373 -4569.46468 -4067.67624 -124.37844 -402.20376 41.16308 + n-local -425.88947 -400.51115 -411.60511 3.40172 5.11967 3.24971 + augment 216.41830 213.22001 214.47054 -0.01614 -1.13151 -0.30818 + Kinetic 7215.14186 7166.70898 7186.95647 3.26785 -22.08307 -5.52146 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2615( 3) --------------------------------------- +--------------------------------------- Iteration 2615( 4) --------------------------------------- +--------------------------------------- Iteration 2615( 5) --------------------------------------- +--------------------------------------- Iteration 2615( 6) --------------------------------------- +--------------------------------------- Iteration 2615( 7) --------------------------------------- +--------------------------------------- Iteration 2615( 8) --------------------------------------- +--------------------------------------- Iteration 2615( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.30615 -4437.81277 -4794.29386 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+--------------------------------------- Iteration 2616( 5) --------------------------------------- +--------------------------------------- Iteration 2616( 6) --------------------------------------- +--------------------------------------- Iteration 2616( 7) --------------------------------------- +--------------------------------------- Iteration 2616( 8) --------------------------------------- +--------------------------------------- Iteration 2616( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.71623 -4434.73597 -4796.70998 122.01605 302.03617 47.07730 + Hartree 3138.90204 3343.71736 3098.29686 72.51879 173.60456 -28.43953 + E(xc) -1797.07718 -1797.67141 -1797.34796 -0.19472 0.03305 0.02041 + Local -3979.47844 -4625.29599 -4029.00265 -194.75005 -467.39098 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Iteration 2617( 7) --------------------------------------- +--------------------------------------- Iteration 2617( 8) --------------------------------------- +--------------------------------------- Iteration 2617( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.27922 -4439.19150 -4793.05023 136.42189 319.04793 52.62532 + Hartree 3133.89707 3346.76857 3096.55284 85.39362 178.37071 -28.10551 + E(xc) -1797.10806 -1797.56296 -1797.37330 -0.21906 -0.00528 -0.00278 + Local -3970.51754 -4624.72623 -4030.51542 -222.19780 -487.53804 -22.08444 + n-local -424.99063 -403.27150 -410.27385 4.11996 7.60809 5.91014 + augment 216.61171 213.20219 214.45928 0.00170 -1.51336 -0.39947 + Kinetic 7219.18983 7163.53304 7186.96238 5.01939 -27.27024 -5.47291 + Fock 0.00000 0.00000 0.00000 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2620( 4) --------------------------------------- +--------------------------------------- Iteration 2620( 5) --------------------------------------- +--------------------------------------- Iteration 2620( 6) --------------------------------------- +--------------------------------------- Iteration 2620( 7) --------------------------------------- +--------------------------------------- Iteration 2620( 8) --------------------------------------- +--------------------------------------- Iteration 2620( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.20749 -4482.03719 -4757.36775 175.76679 360.95400 32.50378 + Hartree 3107.55875 3340.43862 3101.99918 122.85459 185.29015 -44.64371 + E(xc) -1797.19297 -1797.25820 -1797.51012 -0.25929 -0.13571 -0.05821 + Local -3921.44624 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Iteration 2621( 6) --------------------------------------- +--------------------------------------- Iteration 2621( 7) --------------------------------------- +--------------------------------------- Iteration 2621( 8) --------------------------------------- +--------------------------------------- Iteration 2621( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.39436 -4499.91244 -4744.91951 186.24686 369.03188 12.43154 + Hartree 3095.99530 3333.25284 3105.16045 132.35969 185.30402 -53.65104 + E(xc) -1797.15182 -1797.14180 -1797.50904 -0.26284 -0.16719 -0.04306 + Local -3899.02749 -4555.55751 -4084.55655 -319.75691 -538.53930 43.00204 + n-local -423.12663 -409.79625 -406.32008 4.62368 12.10255 5.66137 + augment 216.54517 213.56316 214.38944 0.03515 -2.00438 -0.16709 + Kinetic 7217.38943 7164.13338 7185.96869 6.71151 -33.66049 -0.48101 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 29.00240 5.31421 28.98621 9.95713 -7.93290 6.75275 + in kB 51.28891 9.39784 51.26027 17.60855 -14.02882 11.94181 + external pressure = 37.32 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.119007 1.477325 -0.583525 + 4.65799 5.09058 3.21820 -2.015447 -0.671349 -0.165167 + 4.92244 8.46168 6.84635 -1.384713 1.165757 -1.108822 + -0.40466 1.64627 2.97874 -0.110272 0.984972 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.48940072 eV + + energy without entropy= -554.48940072 energy(sigma->0) = -554.48940072 +--------------------------------------- Iteration 2622( 1) --------------------------------------- +--------------------------------------- Iteration 2622( 2) --------------------------------------- +--------------------------------------- Iteration 2622( 3) --------------------------------------- +--------------------------------------- Iteration 2622( 4) --------------------------------------- +--------------------------------------- Iteration 2622( 5) --------------------------------------- +--------------------------------------- Iteration 2622( 6) --------------------------------------- +--------------------------------------- Iteration 2622( 7) --------------------------------------- +--------------------------------------- Iteration 2622( 8) --------------------------------------- +--------------------------------------- Iteration 2622( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.60305 -4516.71982 -4736.32068 194.88461 373.07946 -13.08163 + Hartree 3083.68591 3323.65881 3107.82749 139.21126 184.26360 -62.78298 + E(xc) -1797.02980 -1796.99304 -1797.42237 -0.26266 -0.18931 0.00291 + Local -3874.85003 -4529.95871 -4095.54029 -335.10384 -540.67839 75.79837 + n-local -423.27726 -410.53785 -405.90334 4.66414 12.72508 4.24449 + augment 216.51456 213.63257 214.38043 0.03819 -2.09269 -0.01804 + Kinetic 7216.03533 7164.13068 7185.44675 6.86969 -34.67154 1.41597 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2623( 1) --------------------------------------- +--------------------------------------- Iteration 2623( 2) --------------------------------------- +--------------------------------------- Iteration 2623( 3) --------------------------------------- +--------------------------------------- Iteration 2623( 4) --------------------------------------- +--------------------------------------- Iteration 2623( 5) --------------------------------------- +--------------------------------------- Iteration 2623( 6) --------------------------------------- +--------------------------------------- Iteration 2623( 7) --------------------------------------- +--------------------------------------- Iteration 2623( 8) --------------------------------------- +--------------------------------------- Iteration 2623( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2625( 5) --------------------------------------- +--------------------------------------- Iteration 2625( 6) --------------------------------------- +--------------------------------------- Iteration 2625( 7) --------------------------------------- +--------------------------------------- Iteration 2625( 8) --------------------------------------- +--------------------------------------- Iteration 2625( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.38609 -4552.86689 -4739.96217 210.91963 357.60522 -90.38439 + Hartree 3047.04981 3285.33991 3111.36928 143.68775 176.24758 -84.10164 + E(xc) -1796.31824 -1796.44115 -1796.71027 -0.24293 -0.17708 0.19436 + Local -3802.49102 -4455.25406 -4097.20594 -353.95901 -517.00913 167.44811 + n-local -424.11963 -409.92839 -407.80075 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--------------------------------------- +--------------------------------------- Iteration 2626( 8) --------------------------------------- +--------------------------------------- Iteration 2626( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4993.21739 -4560.40791 -4748.61863 215.04265 343.62729 -104.47912 + Hartree 3036.09917 3271.71068 3111.10107 141.84418 172.49328 -88.02696 + E(xc) -1796.05165 -1796.25372 -1796.40914 -0.23668 -0.13805 0.21211 + Local -3781.09262 -4433.61051 -4089.29274 -355.31727 -500.20504 184.37485 + n-local -424.20490 -408.90813 -408.96768 4.97534 11.63016 -2.19698 + augment 216.25398 213.58721 214.35424 -0.05845 -2.15993 0.53280 + Kinetic 7209.22162 7162.39445 7181.34033 4.84013 -34.84359 7.47022 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2628( 3) --------------------------------------- +--------------------------------------- Iteration 2628( 4) --------------------------------------- +--------------------------------------- Iteration 2628( 5) --------------------------------------- +--------------------------------------- Iteration 2628( 6) --------------------------------------- +--------------------------------------- Iteration 2628( 7) --------------------------------------- +--------------------------------------- Iteration 2628( 8) --------------------------------------- +--------------------------------------- Iteration 2628( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.76168 -4572.91428 -4770.65059 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+--------------------------------------- Iteration 2629( 5) --------------------------------------- +--------------------------------------- Iteration 2629( 6) --------------------------------------- +--------------------------------------- Iteration 2629( 7) --------------------------------------- +--------------------------------------- Iteration 2629( 8) --------------------------------------- +--------------------------------------- Iteration 2629( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5016.67817 -4579.11595 -4782.30663 231.48224 289.23590 -90.11249 + Hartree 3006.83451 3235.69967 3104.59696 136.53202 157.89238 -86.97314 + E(xc) -1795.26389 -1795.55617 -1795.46564 -0.25300 0.04714 0.09958 + Local -3726.54942 -4378.26249 -4051.76064 -363.25528 -435.92793 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Iteration 2630( 7) --------------------------------------- +--------------------------------------- Iteration 2630( 8) --------------------------------------- +--------------------------------------- Iteration 2630( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.99364 -4585.31367 -4793.63956 238.78549 273.21982 -69.40545 + Hartree 2997.59499 3226.30324 3100.54017 136.34963 151.74092 -82.14141 + E(xc) -1795.01681 -1795.26786 -1795.15287 -0.27347 0.09922 0.04436 + Local -3710.34309 -4362.80891 -4037.11204 -369.38271 -415.17363 147.75475 + n-local -422.86111 -406.55879 -412.46206 6.49580 6.54557 1.36859 + augment 215.67419 213.20863 214.18234 -0.27572 -1.80707 0.27770 + Kinetic 7202.56394 7159.67219 7177.04961 0.79806 -31.20701 4.84692 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2632( 3) --------------------------------------- +--------------------------------------- Iteration 2632( 4) --------------------------------------- +--------------------------------------- Iteration 2632( 5) --------------------------------------- +--------------------------------------- Iteration 2632( 6) --------------------------------------- +--------------------------------------- Iteration 2632( 7) --------------------------------------- +--------------------------------------- Iteration 2632( 8) --------------------------------------- +--------------------------------------- Iteration 2632( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.79904 -4595.92672 -4813.49347 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drift: -0.086752 0.322912 0.110810 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.64337837 eV + + energy without entropy= -554.64337837 energy(sigma->0) = -554.64337837 +--------------------------------------- Iteration 2634( 1) --------------------------------------- +--------------------------------------- Iteration 2634( 2) --------------------------------------- +--------------------------------------- Iteration 2634( 3) --------------------------------------- +--------------------------------------- Iteration 2634( 4) --------------------------------------- +--------------------------------------- Iteration 2634( 5) --------------------------------------- +--------------------------------------- Iteration 2634( 6) --------------------------------------- +--------------------------------------- Iteration 2634( 7) --------------------------------------- +--------------------------------------- Iteration 2634( 8) --------------------------------------- +--------------------------------------- Iteration 2634( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.85452 -4600.32909 -4823.70031 268.64263 265.06547 45.01861 + Hartree 2966.27905 3204.09015 3082.45932 147.78231 126.83254 -46.85720 + E(xc) -1794.49766 -1794.42758 -1794.35041 -0.32654 0.01714 -0.12226 + Local -3650.39155 -4325.81101 -3991.58356 -409.42577 -381.21467 7.24921 + n-local -419.57797 -407.35389 -413.12781 8.08103 7.99770 7.38238 + augment 215.18954 212.87771 213.89450 -0.34201 -1.75566 -0.47058 + Kinetic 7199.31574 7157.25546 7173.92460 0.08713 -30.81135 -6.31466 + Fock 0.00000 0.00000 0.00000 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2636( 2) --------------------------------------- +--------------------------------------- Iteration 2636( 3) --------------------------------------- +--------------------------------------- Iteration 2636( 4) --------------------------------------- +--------------------------------------- Iteration 2636( 5) --------------------------------------- +--------------------------------------- Iteration 2636( 6) --------------------------------------- +--------------------------------------- Iteration 2636( 7) --------------------------------------- +--------------------------------------- Iteration 2636( 8) --------------------------------------- +--------------------------------------- Iteration 2636( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.42221 -4596.46066 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--------------------------------------- +--------------------------------------- Iteration 2637( 5) --------------------------------------- +--------------------------------------- Iteration 2637( 6) --------------------------------------- +--------------------------------------- Iteration 2637( 7) --------------------------------------- +--------------------------------------- Iteration 2637( 8) --------------------------------------- +--------------------------------------- Iteration 2637( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5090.35645 -4592.36651 -4803.56795 279.37824 306.96104 118.17161 + Hartree 2958.40600 3200.20879 3078.43577 164.72006 115.77925 -9.40361 + E(xc) -1794.65383 -1794.66888 -1794.64068 -0.23923 -0.26924 -0.12344 + Local -3606.21398 -4327.71040 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----------------------------------------------------------------------------------- + total drift: 0.004475 0.335505 -0.023886 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.15155631 eV + + energy without entropy= -554.15155631 energy(sigma->0) = -554.15155631 +--------------------------------------- Iteration 2638( 1) --------------------------------------- +--------------------------------------- Iteration 2638( 2) --------------------------------------- +--------------------------------------- Iteration 2638( 3) --------------------------------------- +--------------------------------------- Iteration 2638( 4) --------------------------------------- +--------------------------------------- Iteration 2638( 5) --------------------------------------- +--------------------------------------- Iteration 2638( 6) --------------------------------------- +--------------------------------------- Iteration 2638( 7) --------------------------------------- +--------------------------------------- Iteration 2638( 8) --------------------------------------- +--------------------------------------- Iteration 2638( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.36601 -4588.06917 -4787.09942 279.69180 319.75337 133.28192 + Hartree 2958.85738 3200.37102 3080.66387 169.94662 114.00180 3.40553 + E(xc) -1794.77463 -1794.89335 -1794.87477 -0.19676 -0.34684 -0.08431 + Local -3592.08827 -4331.27492 -4022.83380 -446.15584 -415.71433 -127.21850 + n-local -423.72810 -405.11486 -409.21606 6.04387 15.28637 9.66975 + augment 215.66917 212.80110 213.53434 -0.16508 -2.05850 -1.09453 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.14291251 eV + + energy without entropy= -554.14291251 energy(sigma->0) = -554.14291251 +--------------------------------------- Iteration 2639( 1) --------------------------------------- +--------------------------------------- Iteration 2639( 2) --------------------------------------- +--------------------------------------- Iteration 2639( 3) --------------------------------------- +--------------------------------------- Iteration 2639( 4) --------------------------------------- +--------------------------------------- Iteration 2639( 5) --------------------------------------- +--------------------------------------- Iteration 2639( 6) --------------------------------------- +--------------------------------------- Iteration 2639( 7) --------------------------------------- +--------------------------------------- Iteration 2639( 8) --------------------------------------- +--------------------------------------- Iteration 2639( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.87228 -4584.47461 -4767.80645 278.30663 328.28231 142.46070 + Hartree 2960.06661 3201.04022 3084.66444 174.20820 113.05059 15.09773 + E(xc) -1794.92512 -1795.14878 -1795.12988 -0.15175 -0.39248 -0.02832 + Local -3579.19646 -4334.86048 -4044.28751 -450.06711 -422.30950 -148.69203 + n-local -425.95202 -404.84501 -408.46737 5.23160 16.23355 9.00177 + augment 215.95922 212.90277 213.54473 -0.11333 -2.09311 -1.14736 + Kinetic 7208.42412 7159.05488 7171.54087 2.79043 -32.96874 -17.42575 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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Iteration 2641( 3) --------------------------------------- +--------------------------------------- Iteration 2641( 4) --------------------------------------- +--------------------------------------- Iteration 2641( 5) --------------------------------------- +--------------------------------------- Iteration 2641( 6) --------------------------------------- +--------------------------------------- Iteration 2641( 7) --------------------------------------- +--------------------------------------- Iteration 2641( 8) --------------------------------------- +--------------------------------------- Iteration 2641( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.55362 -4581.89480 -4729.14916 272.00824 328.64884 142.99563 + Hartree 2964.25380 3203.80149 3095.49642 178.74820 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--------------------------------------- +--------------------------------------- Iteration 2642( 6) --------------------------------------- +--------------------------------------- Iteration 2642( 7) --------------------------------------- +--------------------------------------- Iteration 2642( 8) --------------------------------------- +--------------------------------------- Iteration 2642( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.02610 -4583.43057 -4713.88601 268.81640 321.11333 135.70321 + Hartree 2967.90698 3205.98838 3100.31658 178.96025 115.03692 35.54773 + E(xc) -1795.58019 -1795.98214 -1795.91028 -0.04368 -0.29255 0.18278 + Local -3564.50530 -4341.09073 -4108.71600 -447.42095 -418.62476 -166.65351 + n-local -430.67159 -405.47163 -408.06835 3.18564 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--------------------------------------- +--------------------------------------- Iteration 2643( 8) --------------------------------------- +--------------------------------------- Iteration 2643( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.06013 -4586.71214 -4703.68454 267.20559 310.51034 125.19451 + Hartree 2973.22717 3208.85793 3103.34800 178.42378 117.65432 35.83774 + E(xc) -1795.86837 -1796.27459 -1796.18791 -0.03493 -0.19748 0.24277 + Local -3574.21564 -4341.46802 -4120.58164 -445.22842 -412.23228 -157.94537 + n-local -431.09776 -405.98271 -408.16382 3.00313 12.86123 4.32482 + augment 217.09399 213.63002 213.99968 0.00479 -1.90035 -0.99306 + Kinetic 7216.55880 7163.05241 7171.31698 3.84659 -31.40410 -17.22530 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2645( 3) --------------------------------------- +--------------------------------------- Iteration 2645( 4) --------------------------------------- +--------------------------------------- Iteration 2645( 5) --------------------------------------- +--------------------------------------- Iteration 2645( 6) --------------------------------------- +--------------------------------------- Iteration 2645( 7) --------------------------------------- +--------------------------------------- Iteration 2645( 8) --------------------------------------- +--------------------------------------- Iteration 2645( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.08071 -4596.68586 -4703.16963 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Iteration 2647( 7) --------------------------------------- +--------------------------------------- Iteration 2647( 8) --------------------------------------- +--------------------------------------- Iteration 2647( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.46084 -4606.00383 -4730.29651 292.39418 279.90323 91.47414 + Hartree 3011.42277 3227.90392 3088.90972 188.45717 140.19660 13.91845 + E(xc) -1797.01347 -1797.12279 -1797.02604 -0.11796 0.18701 0.27275 + Local -3696.55273 -4345.09036 -4079.16809 -477.98868 -409.52526 -103.83454 + n-local -426.44876 -407.57689 -409.33868 4.42639 6.11069 3.07410 + augment 217.23583 213.89267 214.45330 -0.08504 -1.55268 -0.83238 + Kinetic 7219.83079 7166.03734 7177.01251 2.81287 -28.92043 -15.88215 + Fock 0.00000 0.00000 0.00000 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Iteration 2650( 4) --------------------------------------- +--------------------------------------- Iteration 2650( 5) --------------------------------------- +--------------------------------------- Iteration 2650( 6) --------------------------------------- +--------------------------------------- Iteration 2650( 7) --------------------------------------- +--------------------------------------- Iteration 2650( 8) --------------------------------------- +--------------------------------------- Iteration 2650( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.06160 -4601.12676 -4795.40693 336.06702 299.10118 109.89703 + Hartree 3042.95030 3246.48119 3061.31368 218.32813 160.30958 5.89285 + E(xc) -1797.28050 -1797.11452 -1797.00029 -0.20584 0.29605 0.17218 + Local 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Iteration 2651( 6) --------------------------------------- +--------------------------------------- Iteration 2651( 7) --------------------------------------- +--------------------------------------- Iteration 2651( 8) --------------------------------------- +--------------------------------------- Iteration 2651( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.26979 -4591.84484 -4815.11737 348.57797 312.20884 122.90001 + Hartree 3050.74475 3252.31486 3053.14171 228.75497 165.17154 8.75061 + E(xc) -1797.20505 -1797.04239 -1796.91400 -0.22356 0.29039 0.15334 + Local -3827.72953 -4382.41024 -3966.29178 -573.97641 -465.29807 -127.43619 + n-local -420.33510 -407.77032 -412.07518 6.37501 5.08920 6.08711 + augment 216.64504 213.43015 214.81533 -0.15089 -1.51242 -0.97939 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.53523315 eV + + energy without entropy= -554.53523315 energy(sigma->0) = -554.53523315 +--------------------------------------- Iteration 2652( 1) --------------------------------------- +--------------------------------------- Iteration 2652( 2) --------------------------------------- +--------------------------------------- Iteration 2652( 3) --------------------------------------- +--------------------------------------- Iteration 2652( 4) --------------------------------------- +--------------------------------------- Iteration 2652( 5) --------------------------------------- +--------------------------------------- Iteration 2652( 6) --------------------------------------- +--------------------------------------- Iteration 2652( 7) --------------------------------------- +--------------------------------------- Iteration 2652( 8) 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+--------------------------------------- Iteration 2653( 1) --------------------------------------- +--------------------------------------- Iteration 2653( 2) --------------------------------------- +--------------------------------------- Iteration 2653( 3) --------------------------------------- +--------------------------------------- Iteration 2653( 4) --------------------------------------- +--------------------------------------- Iteration 2653( 5) --------------------------------------- +--------------------------------------- Iteration 2653( 6) --------------------------------------- +--------------------------------------- Iteration 2653( 7) --------------------------------------- +--------------------------------------- Iteration 2653( 8) --------------------------------------- +--------------------------------------- Iteration 2653( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2654( 3) --------------------------------------- +--------------------------------------- Iteration 2654( 4) --------------------------------------- +--------------------------------------- Iteration 2654( 5) --------------------------------------- +--------------------------------------- Iteration 2654( 6) --------------------------------------- +--------------------------------------- Iteration 2654( 7) --------------------------------------- +--------------------------------------- Iteration 2654( 8) --------------------------------------- +--------------------------------------- Iteration 2654( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.60910 -4548.39988 -4852.88160 365.31698 356.59964 160.66317 + Hartree 3061.81764 3266.57994 3036.49514 248.59321 172.82504 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--------------------------------------- +--------------------------------------- Iteration 2656( 8) --------------------------------------- +--------------------------------------- Iteration 2656( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.60251 -4520.46194 -4861.75608 361.28773 376.74218 171.45448 + Hartree 3061.74225 3271.09326 3030.51853 250.14157 173.42962 24.41990 + E(xc) -1796.18640 -1796.56335 -1796.37978 -0.15081 0.06040 0.14710 + Local -3824.97067 -4465.73032 -3904.24135 -611.96052 -532.52011 -190.36337 + n-local -423.59165 -402.47819 -410.26428 5.04102 10.86850 8.14124 + augment 216.06988 212.55192 214.63538 -0.00142 -1.92042 -1.18543 + Kinetic 7211.30455 7154.74000 7189.93095 4.87397 -31.89423 -20.92443 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 2658( 2) --------------------------------------- +--------------------------------------- Iteration 2658( 3) --------------------------------------- +--------------------------------------- Iteration 2658( 4) --------------------------------------- +--------------------------------------- Iteration 2658( 5) --------------------------------------- +--------------------------------------- Iteration 2658( 6) --------------------------------------- +--------------------------------------- Iteration 2658( 7) --------------------------------------- +--------------------------------------- Iteration 2658( 8) --------------------------------------- +--------------------------------------- Iteration 2658( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.36151 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Iteration 2660( 6) --------------------------------------- +--------------------------------------- Iteration 2660( 7) --------------------------------------- +--------------------------------------- Iteration 2660( 8) --------------------------------------- +--------------------------------------- Iteration 2660( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.57425 -4521.17151 -4864.45532 352.74817 361.62710 138.71289 + Hartree 3070.95431 3257.93320 3018.20051 238.90648 163.34598 0.16388 + E(xc) -1795.43678 -1796.30430 -1796.00871 -0.14906 0.00614 0.17869 + Local -3825.07889 -4452.60701 -3888.12824 -592.52168 -508.84529 -131.95588 + n-local -427.13353 -400.16877 -408.59578 4.96340 11.46409 7.80065 + augment 215.74955 212.67503 214.32418 0.06857 -1.96252 -1.18949 + 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2662( 1) --------------------------------------- +--------------------------------------- Iteration 2662( 2) --------------------------------------- +--------------------------------------- Iteration 2662( 3) --------------------------------------- +--------------------------------------- Iteration 2662( 4) --------------------------------------- +--------------------------------------- Iteration 2662( 5) --------------------------------------- +--------------------------------------- Iteration 2662( 6) --------------------------------------- +--------------------------------------- Iteration 2662( 7) --------------------------------------- +--------------------------------------- Iteration 2662( 8) --------------------------------------- +--------------------------------------- Iteration 2662( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2663( 3) --------------------------------------- +--------------------------------------- Iteration 2663( 4) --------------------------------------- +--------------------------------------- Iteration 2663( 5) --------------------------------------- +--------------------------------------- Iteration 2663( 6) --------------------------------------- +--------------------------------------- Iteration 2663( 7) --------------------------------------- +--------------------------------------- Iteration 2663( 8) --------------------------------------- +--------------------------------------- Iteration 2663( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.03522 -4595.60504 -4867.19625 358.18480 313.47171 89.33643 + Hartree 3093.84628 3231.43327 2998.45913 232.39258 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--------------------------------------- +--------------------------------------- Iteration 2664( 6) --------------------------------------- +--------------------------------------- Iteration 2664( 7) --------------------------------------- +--------------------------------------- Iteration 2664( 8) --------------------------------------- +--------------------------------------- Iteration 2664( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.68459 -4631.81176 -4869.22504 358.76878 295.26291 78.47724 + Hartree 3102.08077 3221.77816 2989.36649 231.08663 131.90912 -26.42684 + E(xc) -1794.78317 -1795.46240 -1795.19973 -0.28665 0.04738 0.33069 + Local -3929.40329 -4314.80157 -3849.72603 -587.20364 -413.94641 -47.43307 + n-local -424.82820 -407.25091 -410.73002 7.61215 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--------------------------------------- +--------------------------------------- Iteration 2665( 8) --------------------------------------- +--------------------------------------- Iteration 2665( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4879.08037 -4669.74467 -4871.25928 357.87446 277.30372 74.21372 + Hartree 3109.60394 3213.01119 2979.93587 230.20399 120.97532 -27.42989 + E(xc) -1794.61953 -1795.13555 -1794.94108 -0.30426 0.04180 0.34180 + Local -3962.31458 -4271.22246 -3836.94540 -584.82071 -385.27186 -42.47671 + n-local -423.23752 -410.30279 -411.29024 7.96752 8.85121 4.07631 + augment 215.24504 214.09466 214.38362 -0.31945 -1.77327 -0.96982 + Kinetic 7187.96559 7169.18403 7177.45360 0.89752 -31.40346 -20.27158 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4852.81707 -4706.41181 -4872.84817 355.83532 260.33727 77.65788 + Hartree 3115.67446 3205.70745 2971.06143 229.80501 109.85057 -25.20654 + E(xc) -1794.46841 -1794.81640 -1794.70321 -0.30672 0.03264 0.32283 + Local -3992.51401 -4230.19545 -3825.24457 -582.08988 -357.34285 -47.89063 + n-local -421.33020 -412.89323 -411.35164 8.05181 8.65152 4.43393 + augment 215.08940 214.34024 214.39524 -0.40468 -1.75514 -0.99147 + Kinetic 7184.69113 7170.88198 7175.72447 -0.21837 -31.20293 -20.18941 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.09811 3.38559 13.80636 10.67248 -11.42891 -11.86341 + in kB 19.62630 5.98719 24.41567 18.87361 -20.21129 -20.97969 + external pressure = 16.68 kB 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--------------------------------------- +--------------------------------------- Iteration 2667( 3) --------------------------------------- +--------------------------------------- Iteration 2667( 4) --------------------------------------- +--------------------------------------- Iteration 2667( 5) --------------------------------------- +--------------------------------------- Iteration 2667( 6) --------------------------------------- +--------------------------------------- Iteration 2667( 7) --------------------------------------- +--------------------------------------- Iteration 2667( 8) --------------------------------------- +--------------------------------------- Iteration 2667( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4830.28155 -4739.24903 -4873.80728 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Iteration 2669( 7) --------------------------------------- +--------------------------------------- Iteration 2669( 8) --------------------------------------- +--------------------------------------- Iteration 2669( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4802.88637 -4787.42475 -4873.89648 353.06168 221.91143 124.14906 + Hartree 3118.41363 3193.22478 2955.19924 231.44112 81.75699 -2.56869 + E(xc) -1793.93609 -1793.90344 -1794.03187 -0.26223 -0.01849 0.13900 + Local -4040.42233 -4142.53052 -3806.11446 -581.04098 -291.36043 -113.61861 + n-local -417.31244 -418.73386 -410.77246 7.90294 8.91312 7.80642 + augment 214.64402 214.70065 214.34438 -0.58980 -1.72820 -1.19697 + Kinetic 7176.78938 7173.39298 7171.89979 -3.44816 -30.48311 -20.68831 + Fock 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.42475888 eV + + energy without entropy= -554.42475888 energy(sigma->0) = -554.42475888 +--------------------------------------- Iteration 2674( 1) --------------------------------------- +--------------------------------------- Iteration 2674( 2) --------------------------------------- +--------------------------------------- Iteration 2674( 3) --------------------------------------- +--------------------------------------- Iteration 2674( 4) --------------------------------------- +--------------------------------------- Iteration 2674( 5) --------------------------------------- +--------------------------------------- Iteration 2674( 6) --------------------------------------- +--------------------------------------- Iteration 2674( 7) --------------------------------------- +--------------------------------------- Iteration 2674( 8) --------------------------------------- +--------------------------------------- Iteration 2674( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4830.50518 -4768.14271 -4888.94948 397.93176 197.18595 158.24398 + Hartree 3085.93300 3191.81481 2975.96435 239.59326 63.45817 16.24772 + E(xc) -1792.82023 -1792.78435 -1792.98475 -0.33723 -0.13984 -0.00881 + Local -3978.64531 -4157.10629 -3816.19667 -630.13855 -249.89416 -163.30083 + n-local -418.24630 -419.90382 -413.72325 11.21357 10.08897 10.21967 + augment 214.45430 214.44491 214.50681 -0.93971 -1.69288 -1.39423 + Kinetic 7171.21406 7165.76366 7171.79993 -8.55431 -29.11234 -21.76666 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2676( 3) --------------------------------------- +--------------------------------------- Iteration 2676( 4) --------------------------------------- +--------------------------------------- Iteration 2676( 5) --------------------------------------- +--------------------------------------- Iteration 2676( 6) --------------------------------------- +--------------------------------------- Iteration 2676( 7) --------------------------------------- +--------------------------------------- Iteration 2676( 8) --------------------------------------- +--------------------------------------- Iteration 2676( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4861.32961 -4702.54961 -4915.98607 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Iteration 2678( 7) --------------------------------------- +--------------------------------------- Iteration 2678( 8) --------------------------------------- +--------------------------------------- Iteration 2678( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.20132 -4622.26049 -4953.66280 437.07349 197.21927 81.52307 + Hartree 3078.54441 3210.51694 2979.91544 250.75571 53.64880 -16.41509 + E(xc) -1792.76094 -1793.33496 -1793.02127 -0.38710 -0.20123 0.11489 + Local -3912.70176 -4308.81640 -3762.04752 -678.81775 -238.24381 -56.97933 + n-local -424.42784 -410.33986 -418.02133 13.30618 11.19497 6.81283 + augment 215.02884 213.78728 214.86157 -1.10011 -1.86995 -1.17669 + Kinetic 7177.46229 7157.49040 7176.27915 -10.30459 -31.41924 -19.77373 + Fock 0.00000 0.00000 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Iteration 2681( 4) --------------------------------------- +--------------------------------------- Iteration 2681( 5) --------------------------------------- +--------------------------------------- Iteration 2681( 6) --------------------------------------- +--------------------------------------- Iteration 2681( 7) --------------------------------------- +--------------------------------------- Iteration 2681( 8) --------------------------------------- +--------------------------------------- Iteration 2681( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.48499 -4525.02644 -4986.05246 424.14085 226.87401 31.26778 + Hartree 3074.58017 3237.19677 2971.98550 250.24827 53.89898 -32.46316 + E(xc) -1793.34519 -1794.20470 -1793.50745 -0.35016 -0.25163 0.22307 + Local 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Iteration 2682( 6) --------------------------------------- +--------------------------------------- Iteration 2682( 7) --------------------------------------- +--------------------------------------- Iteration 2682( 8) --------------------------------------- +--------------------------------------- Iteration 2682( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.43334 -4512.65326 -4979.03223 410.28519 241.80362 22.48602 + Hartree 3071.83661 3244.72501 2974.33364 246.99187 57.52953 -34.26276 + E(xc) -1793.65934 -1794.52470 -1793.79679 -0.30710 -0.26658 0.24044 + Local -3856.85468 -4445.31394 -3733.41679 -652.25255 -279.26094 14.91800 + n-local -426.96572 -403.55954 -420.27955 11.31178 13.83358 3.11121 + augment 215.68922 213.50169 215.02994 -0.85985 -2.34304 -0.78602 + 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+--------------------------------------- Iteration 2684( 1) --------------------------------------- +--------------------------------------- Iteration 2684( 2) --------------------------------------- +--------------------------------------- Iteration 2684( 3) --------------------------------------- +--------------------------------------- Iteration 2684( 4) --------------------------------------- +--------------------------------------- Iteration 2684( 5) --------------------------------------- +--------------------------------------- Iteration 2684( 6) --------------------------------------- +--------------------------------------- Iteration 2684( 7) --------------------------------------- +--------------------------------------- Iteration 2684( 8) --------------------------------------- +--------------------------------------- Iteration 2684( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2685( 3) --------------------------------------- +--------------------------------------- Iteration 2685( 4) --------------------------------------- +--------------------------------------- Iteration 2685( 5) --------------------------------------- +--------------------------------------- Iteration 2685( 6) --------------------------------------- +--------------------------------------- Iteration 2685( 7) --------------------------------------- +--------------------------------------- Iteration 2685( 8) --------------------------------------- +--------------------------------------- Iteration 2685( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.71240 -4561.18146 -4897.48264 363.26568 282.70709 17.56304 + Hartree 3061.56001 3246.94142 3003.20024 230.35067 78.73368 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--------------------------------------- +--------------------------------------- Iteration 2687( 8) --------------------------------------- +--------------------------------------- Iteration 2687( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.91118 -4639.88744 -4816.92555 348.57591 295.76040 21.44638 + Hartree 3060.08462 3232.96499 3034.13291 218.57465 97.43268 -44.04089 + E(xc) -1795.00743 -1795.17440 -1795.18548 -0.14343 -0.13062 0.12274 + Local -3852.29119 -4318.65601 -3945.62206 -565.93760 -371.27233 25.79576 + n-local -423.78677 -413.45740 -411.06620 7.80479 13.28756 4.39225 + augment 215.93975 214.28906 214.36388 -0.65458 -2.50290 -0.69723 + Kinetic 7194.35861 7167.34038 7176.01578 -5.81324 -42.19485 -12.98261 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2689( 3) --------------------------------------- +--------------------------------------- Iteration 2689( 4) --------------------------------------- +--------------------------------------- Iteration 2689( 5) --------------------------------------- +--------------------------------------- Iteration 2689( 6) --------------------------------------- +--------------------------------------- Iteration 2689( 7) --------------------------------------- +--------------------------------------- Iteration 2689( 8) --------------------------------------- +--------------------------------------- Iteration 2689( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4915.05874 -4710.87337 -4747.54201 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+--------------------------------------- Iteration 2690( 5) --------------------------------------- +--------------------------------------- Iteration 2690( 6) --------------------------------------- +--------------------------------------- Iteration 2690( 7) --------------------------------------- +--------------------------------------- Iteration 2690( 8) --------------------------------------- +--------------------------------------- Iteration 2690( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.90150 -4733.27904 -4724.18882 365.75577 291.76625 13.31604 + Hartree 3074.02427 3217.91851 3068.54260 212.42635 123.49776 -63.69524 + E(xc) -1795.91848 -1795.72310 -1796.16861 -0.17578 0.08199 0.04602 + Local -3903.32850 -4217.47450 -4066.80745 -572.89972 -398.60634 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Iteration 2691( 7) --------------------------------------- +--------------------------------------- Iteration 2691( 8) --------------------------------------- +--------------------------------------- Iteration 2691( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.00264 -4743.52047 -4710.99728 379.21030 286.91387 4.41450 + Hartree 3080.60403 3219.84550 3070.79700 214.06052 130.29470 -71.66139 + E(xc) -1796.14514 -1795.90593 -1796.42540 -0.18839 0.15422 0.05173 + Local -3919.24834 -4210.22232 -4080.89607 -586.33179 -402.56127 72.72057 + n-local -419.17234 -418.26769 -402.15552 10.14231 8.34476 5.77896 + augment 215.68516 214.56071 213.62410 -0.98357 -2.15281 -0.74481 + Kinetic 7200.02355 7177.10435 7175.07289 -10.20585 -38.34162 -13.41227 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.41501653 eV + + energy without entropy= -554.41501653 energy(sigma->0) = -554.41501653 +--------------------------------------- Iteration 2692( 1) --------------------------------------- +--------------------------------------- Iteration 2692( 2) --------------------------------------- +--------------------------------------- Iteration 2692( 3) --------------------------------------- +--------------------------------------- Iteration 2692( 4) --------------------------------------- +--------------------------------------- Iteration 2692( 5) --------------------------------------- +--------------------------------------- Iteration 2692( 6) --------------------------------------- +--------------------------------------- Iteration 2692( 7) --------------------------------------- +--------------------------------------- Iteration 2692( 8) --------------------------------------- +--------------------------------------- Iteration 2692( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 2693( 3) --------------------------------------- +--------------------------------------- Iteration 2693( 4) --------------------------------------- +--------------------------------------- Iteration 2693( 5) --------------------------------------- +--------------------------------------- Iteration 2693( 6) --------------------------------------- +--------------------------------------- Iteration 2693( 7) --------------------------------------- +--------------------------------------- Iteration 2693( 8) --------------------------------------- +--------------------------------------- Iteration 2693( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.45799 -4722.87431 -4718.02030 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7) --------------------------------------- +--------------------------------------- Iteration 2695( 8) --------------------------------------- +--------------------------------------- Iteration 2695( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.22040 -4648.89969 -4763.36210 434.49120 276.83487 -36.82418 + Hartree 3094.55845 3268.96244 3035.29086 222.09364 144.35902 -93.17676 + E(xc) -1796.30599 -1796.24641 -1796.61937 -0.28927 0.28500 0.21005 + Local -3926.03598 -4348.91686 -3994.35607 -642.86991 -410.16509 133.68626 + n-local -420.54132 -413.84899 -403.15684 13.64437 5.44779 3.33379 + augment 215.76824 213.95553 213.67585 -1.34757 -1.87732 -0.72443 + Kinetic 7205.32243 7172.56744 7177.30179 -14.71077 -36.00425 -14.86425 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2697( 3) --------------------------------------- +--------------------------------------- Iteration 2697( 4) --------------------------------------- +--------------------------------------- Iteration 2697( 5) --------------------------------------- +--------------------------------------- Iteration 2697( 6) --------------------------------------- +--------------------------------------- Iteration 2697( 7) --------------------------------------- +--------------------------------------- Iteration 2697( 8) --------------------------------------- +--------------------------------------- Iteration 2697( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.05852 -4542.19763 -4826.93151 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+--------------------------------------- Iteration 2700( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.60303 -4404.02246 -4903.63076 396.47741 330.44239 -0.19036 + Hartree 3062.95846 3366.26231 3005.46034 200.68549 160.35853 -67.65290 + E(xc) -1796.35014 -1796.78268 -1796.39451 -0.24433 0.16199 0.27529 + Local -3835.86833 -4673.62520 -3839.31949 -585.28373 -474.06258 72.33076 + n-local -420.70030 -399.97361 -410.91030 12.18797 8.42560 3.93627 + augment 215.48333 212.24432 214.20451 -1.21144 -2.11137 -0.92602 + Kinetic 7208.94337 7159.03010 7190.48995 -13.46209 -39.40033 -17.71025 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.63617 19.90561 16.67254 9.14927 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Iteration 2701( 1) --------------------------------------- +--------------------------------------- Iteration 2701( 2) --------------------------------------- +--------------------------------------- Iteration 2701( 3) --------------------------------------- +--------------------------------------- Iteration 2701( 4) --------------------------------------- +--------------------------------------- Iteration 2701( 5) --------------------------------------- +--------------------------------------- Iteration 2701( 6) --------------------------------------- +--------------------------------------- Iteration 2701( 7) --------------------------------------- +--------------------------------------- Iteration 2701( 8) --------------------------------------- +--------------------------------------- Iteration 2701( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2702( 3) --------------------------------------- +--------------------------------------- Iteration 2702( 4) --------------------------------------- +--------------------------------------- Iteration 2702( 5) --------------------------------------- +--------------------------------------- Iteration 2702( 6) --------------------------------------- +--------------------------------------- Iteration 2702( 7) --------------------------------------- +--------------------------------------- Iteration 2702( 8) --------------------------------------- +--------------------------------------- Iteration 2702( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.22104 -4366.87545 -4915.76123 346.20413 366.17502 26.93513 + Hartree 3049.76397 3388.49700 3015.08396 184.93248 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--------------------------------------- +--------------------------------------- Iteration 2703( 6) --------------------------------------- +--------------------------------------- Iteration 2703( 7) --------------------------------------- +--------------------------------------- Iteration 2703( 8) --------------------------------------- +--------------------------------------- Iteration 2703( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.72075 -4365.51974 -4909.35133 320.25980 383.44040 36.99877 + Hartree 3048.21881 3394.47985 3021.73475 177.59675 177.30567 -45.09111 + E(xc) -1796.36356 -1796.74983 -1796.37026 -0.11693 0.02881 0.25121 + Local -3816.72729 -4740.01041 -3853.21045 -492.95994 -539.53411 14.05308 + n-local -418.94391 -399.59389 -411.88681 8.20567 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--------------------------------------- +--------------------------------------- Iteration 2704( 8) --------------------------------------- +--------------------------------------- Iteration 2704( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.52177 -4372.67288 -4897.37359 296.53674 399.15488 43.84044 + Hartree 3050.35528 3397.48871 3027.67530 171.18573 183.16259 -39.89124 + E(xc) -1796.40468 -1796.77564 -1796.48057 -0.08138 -0.00386 0.23414 + Local -3824.48734 -4737.46338 -3870.13045 -465.00571 -560.09526 2.31722 + n-local -418.64974 -400.40560 -410.83116 6.93751 12.42406 4.98329 + augment 215.12026 212.16514 214.22936 -0.68323 -2.43850 -1.02848 + Kinetic 7206.06503 7160.22477 7193.22924 -7.74309 -42.40756 -19.46982 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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= -554.50016502 eV + + energy without entropy= -554.50016502 energy(sigma->0) = -554.50016502 +--------------------------------------- Iteration 2705( 1) --------------------------------------- +--------------------------------------- Iteration 2705( 2) --------------------------------------- +--------------------------------------- Iteration 2705( 3) --------------------------------------- +--------------------------------------- Iteration 2705( 4) --------------------------------------- +--------------------------------------- Iteration 2705( 5) --------------------------------------- +--------------------------------------- Iteration 2705( 6) --------------------------------------- +--------------------------------------- Iteration 2705( 7) --------------------------------------- +--------------------------------------- Iteration 2705( 8) --------------------------------------- +--------------------------------------- Iteration 2705( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.96373 -4385.36840 -4882.77274 276.89841 412.68607 47.59467 + Hartree 3055.54074 3398.19330 3031.73842 165.99590 188.67266 -35.20150 + E(xc) -1796.40049 -1796.78580 -1796.57992 -0.05568 -0.02823 0.22204 + Local -3836.98644 -4727.44421 -3887.00965 -441.91295 -578.42557 -6.16931 + n-local -418.90018 -401.68923 -409.88273 5.90529 13.02203 4.95021 + augment 215.10761 212.36791 214.18954 -0.57749 -2.47307 -1.02582 + Kinetic 7204.92363 7162.47208 7192.36540 -6.49279 -42.62305 -19.36903 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.09396 18.51845 18.82113 -0.23931 -9.16916 -8.99873 + in kB 40.84020 32.74870 33.28397 -0.42320 -16.21507 -15.91369 + external pressure = 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Iteration 2706( 2) --------------------------------------- +--------------------------------------- Iteration 2706( 3) --------------------------------------- +--------------------------------------- Iteration 2706( 4) --------------------------------------- +--------------------------------------- Iteration 2706( 5) --------------------------------------- +--------------------------------------- Iteration 2706( 6) --------------------------------------- +--------------------------------------- Iteration 2706( 7) --------------------------------------- +--------------------------------------- Iteration 2706( 8) --------------------------------------- +--------------------------------------- Iteration 2706( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.91166 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--------------------------------------- +--------------------------------------- Iteration 2707( 5) --------------------------------------- +--------------------------------------- Iteration 2707( 6) --------------------------------------- +--------------------------------------- Iteration 2707( 7) --------------------------------------- +--------------------------------------- Iteration 2707( 8) --------------------------------------- +--------------------------------------- Iteration 2707( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.70923 -4416.61104 -4854.39001 254.13017 431.37086 49.82613 + Hartree 3070.55225 3396.22823 3034.35187 159.78055 198.21884 -24.33396 + E(xc) -1796.24569 -1796.74625 -1796.65217 -0.03080 -0.04678 0.22254 + Local -3868.18853 -4698.44639 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Iteration 2708( 6) --------------------------------------- +--------------------------------------- Iteration 2708( 7) --------------------------------------- +--------------------------------------- Iteration 2708( 8) --------------------------------------- +--------------------------------------- Iteration 2708( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.58049 -4431.38552 -4842.36635 251.63580 436.66308 50.86947 + Hartree 3077.57904 3394.98974 3035.25014 158.76272 202.56170 -17.36797 + E(xc) -1796.17028 -1796.75096 -1796.66136 -0.02506 -0.04247 0.22869 + Local -3883.08252 -4684.42082 -3924.24497 -411.32935 -616.25678 -29.43735 + n-local -421.82788 -405.83369 -408.37677 4.75825 13.42971 3.85465 + augment 215.29690 213.25588 214.19103 -0.44902 -2.42915 -0.91647 + 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+--------------------------------------- Iteration 2710( 1) --------------------------------------- +--------------------------------------- Iteration 2710( 2) --------------------------------------- +--------------------------------------- Iteration 2710( 3) --------------------------------------- +--------------------------------------- Iteration 2710( 4) --------------------------------------- +--------------------------------------- Iteration 2710( 5) --------------------------------------- +--------------------------------------- Iteration 2710( 6) --------------------------------------- +--------------------------------------- Iteration 2710( 7) --------------------------------------- +--------------------------------------- Iteration 2710( 8) --------------------------------------- +--------------------------------------- Iteration 2710( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2712( 5) --------------------------------------- +--------------------------------------- Iteration 2712( 6) --------------------------------------- +--------------------------------------- Iteration 2712( 7) --------------------------------------- +--------------------------------------- Iteration 2712( 8) --------------------------------------- +--------------------------------------- Iteration 2712( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.76064 -4473.38482 -4794.45196 290.37931 436.65844 78.08537 + Hartree 3069.56758 3390.14646 3071.01885 162.75137 221.53803 16.88489 + E(xc) -1796.24166 -1797.06904 -1796.74820 -0.06630 0.03358 0.18695 + Local -3884.45746 -4643.46769 -4004.50666 -450.02578 -639.49246 -92.52291 + n-local -422.03343 -407.67965 -409.60398 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.93401147 eV + + energy without entropy= -554.93401147 energy(sigma->0) = -554.93401147 +--------------------------------------- Iteration 2713( 1) --------------------------------------- +--------------------------------------- Iteration 2713( 2) --------------------------------------- +--------------------------------------- Iteration 2713( 3) --------------------------------------- +--------------------------------------- Iteration 2713( 4) --------------------------------------- +--------------------------------------- Iteration 2713( 5) --------------------------------------- +--------------------------------------- Iteration 2713( 6) --------------------------------------- +--------------------------------------- Iteration 2713( 7) --------------------------------------- +--------------------------------------- Iteration 2713( 8) --------------------------------------- +--------------------------------------- Iteration 2713( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.13187 -4481.69848 -4777.12383 308.52374 430.69525 92.58222 + Hartree 3056.25737 3387.90045 3090.80191 165.75421 225.35850 25.54192 + E(xc) -1796.25001 -1797.09990 -1796.70281 -0.09479 0.05998 0.15919 + Local -3864.10725 -4633.84034 -4042.00301 -469.44329 -638.96415 -115.16850 + n-local -421.76884 -407.90770 -410.32763 8.44029 10.06364 3.89847 + augment 215.29297 214.26665 214.32646 -0.84285 -1.87977 -0.82840 + Kinetic 7195.30313 7181.66136 7183.16685 -10.06774 -32.76201 -14.47823 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2715( 3) --------------------------------------- +--------------------------------------- Iteration 2715( 4) --------------------------------------- +--------------------------------------- Iteration 2715( 5) --------------------------------------- +--------------------------------------- Iteration 2715( 6) --------------------------------------- +--------------------------------------- Iteration 2715( 7) --------------------------------------- +--------------------------------------- Iteration 2715( 8) --------------------------------------- +--------------------------------------- Iteration 2715( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.51524 -4503.00129 -4729.75387 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--------------------------------------- +--------------------------------------- Iteration 2716( 5) --------------------------------------- +--------------------------------------- Iteration 2716( 6) --------------------------------------- +--------------------------------------- Iteration 2716( 7) --------------------------------------- +--------------------------------------- Iteration 2716( 8) --------------------------------------- +--------------------------------------- Iteration 2716( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.39684 -4517.78507 -4699.80250 374.39125 399.66732 146.68008 + Hartree 3008.92580 3374.43505 3161.87712 188.53717 226.63446 46.91284 + E(xc) -1795.94888 -1796.73426 -1796.30519 -0.15215 0.10109 0.04833 + Local -3779.28830 -4587.12590 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Iteration 2717( 6) --------------------------------------- +--------------------------------------- Iteration 2717( 7) --------------------------------------- +--------------------------------------- Iteration 2717( 8) --------------------------------------- +--------------------------------------- Iteration 2717( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.27476 -4535.53172 -4666.91581 399.22044 386.39589 161.65187 + Hartree 2997.66031 3366.64066 3183.80992 201.59855 223.43958 50.76670 + E(xc) -1795.76839 -1796.49893 -1796.16276 -0.16301 0.10545 0.01044 + Local -3754.62083 -4562.74461 -4245.15882 -591.27004 -598.66843 -204.25837 + n-local -422.65258 -411.55712 -411.46570 12.25886 6.84338 7.55479 + augment 215.35613 214.73709 214.40958 -1.22282 -1.38582 -1.11940 + 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--------------------------------------- +--------------------------------------- Iteration 2718( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4981.74938 -4555.43328 -4633.09187 424.56942 372.77341 170.47653 + Hartree 2991.52828 3356.60961 3202.62934 216.53817 219.06674 51.92124 + E(xc) -1795.59138 -1796.26978 -1796.06843 -0.17857 0.11175 -0.01856 + Local -3737.17272 -4533.90515 -4296.50343 -630.93626 -581.92866 -213.03532 + n-local -423.40030 -412.93465 -410.18509 12.91230 6.28118 8.24741 + augment 215.40058 214.79957 214.32526 -1.28028 -1.30793 -1.17147 + Kinetic 7189.43880 7183.78162 7178.17214 -15.04716 -24.62530 -18.53760 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.22668 13.42074 16.05072 6.57762 -9.62882 -2.11777 + in kB 26.92742 23.73372 28.38468 11.63210 -17.02796 -3.74514 + external pressure = 26.35 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.523014 0.764431 2.375893 + 4.62086 4.86146 3.04740 0.630595 -0.147035 -0.930227 + -4.81830 8.50982 6.95718 -0.424461 0.118710 -0.816306 + -0.18517 1.76026 2.68772 -0.236344 0.291397 0.760691 + 2.51667 2.56297 9.77053 0.660288 0.434073 -0.361670 + -3.41775 8.15526 9.49740 -1.735039 0.077203 1.924365 + 7.64256 0.30806 4.65767 -0.956335 -2.220006 0.157233 + 3.35195 3.89400 5.24802 0.566462 0.648569 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+--------------------------------------- Iteration 2719( 1) --------------------------------------- +--------------------------------------- Iteration 2719( 2) --------------------------------------- +--------------------------------------- Iteration 2719( 3) --------------------------------------- +--------------------------------------- Iteration 2719( 4) --------------------------------------- +--------------------------------------- Iteration 2719( 5) --------------------------------------- +--------------------------------------- Iteration 2719( 6) --------------------------------------- +--------------------------------------- Iteration 2719( 7) --------------------------------------- +--------------------------------------- Iteration 2719( 8) --------------------------------------- +--------------------------------------- Iteration 2719( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2721( 5) --------------------------------------- +--------------------------------------- Iteration 2721( 6) --------------------------------------- +--------------------------------------- Iteration 2721( 7) --------------------------------------- +--------------------------------------- Iteration 2721( 8) --------------------------------------- +--------------------------------------- Iteration 2721( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.64558 -4612.98894 -4554.81991 487.32867 340.64523 141.26926 + Hartree 3006.64174 3313.42012 3235.90172 259.73977 204.89166 35.07727 + E(xc) -1795.18082 -1795.82784 -1795.99881 -0.25285 0.14714 -0.00338 + Local -3742.04702 -4433.66687 -4403.87998 -735.36270 -538.25934 -167.46869 + n-local -425.76924 -414.67446 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--------------------------------------- +--------------------------------------- Iteration 2722( 8) --------------------------------------- +--------------------------------------- Iteration 2722( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.62109 -4626.74248 -4545.01350 497.24200 336.87277 113.05985 + Hartree 3019.34845 3296.45938 3239.60750 269.31721 201.61377 22.96340 + E(xc) -1795.05517 -1795.73288 -1795.93504 -0.26177 0.15765 0.03898 + Local -3760.25589 -4401.79853 -4417.06784 -754.76061 -531.36076 -128.88441 + n-local -426.36850 -414.23773 -404.87181 14.63053 4.84146 6.37780 + augment 215.53055 214.56843 213.99374 -1.40579 -1.19119 -0.95193 + Kinetic 7190.72403 7178.70775 7176.76901 -16.13362 -23.08794 -15.86163 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.87581 -4636.30083 -4545.11794 499.19979 338.12828 79.15387 + Hartree 3032.78320 3279.96040 3240.41785 274.79432 199.76822 8.65278 + E(xc) -1794.92212 -1795.63448 -1795.81383 -0.25052 0.16415 0.09152 + Local -3782.64859 -4374.08081 -4418.21399 -762.47862 -530.43469 -82.93109 + n-local -426.93032 -413.55037 -405.30228 14.39917 5.03577 4.83141 + augment 215.56076 214.45410 214.05179 -1.39939 -1.22925 -0.80172 + Kinetic 7190.86142 7176.41822 7177.16413 -16.13716 -23.58356 -14.04058 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 7.60135 8.03904 23.95854 8.12759 -12.15109 -5.04380 + in kB 13.44251 14.21653 42.36916 14.37312 -21.48843 -8.91965 + external pressure = 23.34 kB 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2724( 2) --------------------------------------- +--------------------------------------- Iteration 2724( 3) --------------------------------------- +--------------------------------------- Iteration 2724( 4) --------------------------------------- +--------------------------------------- Iteration 2724( 5) --------------------------------------- +--------------------------------------- Iteration 2724( 6) --------------------------------------- +--------------------------------------- Iteration 2724( 7) --------------------------------------- +--------------------------------------- Iteration 2724( 8) --------------------------------------- +--------------------------------------- Iteration 2724( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.76831 -4641.04257 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--------------------------------------- +--------------------------------------- Iteration 2725( 5) --------------------------------------- +--------------------------------------- Iteration 2725( 6) --------------------------------------- +--------------------------------------- Iteration 2725( 7) --------------------------------------- +--------------------------------------- Iteration 2725( 8) --------------------------------------- +--------------------------------------- Iteration 2725( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.77074 -4640.61469 -4571.10913 479.66870 355.66155 8.80081 + Hartree 3054.36567 3253.55959 3236.38509 271.89562 201.05940 -22.55081 + E(xc) -1794.67186 -1795.42619 -1795.45443 -0.18123 0.16186 0.17988 + Local -3826.58885 -4339.39622 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Iteration 2726( 6) --------------------------------------- +--------------------------------------- Iteration 2726( 7) --------------------------------------- +--------------------------------------- Iteration 2726( 8) --------------------------------------- +--------------------------------------- Iteration 2726( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.27153 -4634.93570 -4592.99460 460.79637 369.91249 -20.70215 + Hartree 3060.19111 3245.53903 3233.48549 264.09590 204.07802 -37.44425 + E(xc) -1794.59326 -1795.34564 -1795.27031 -0.14208 0.15721 0.19295 + Local -3842.92803 -4335.05133 -4368.05583 -715.50629 -562.96007 56.88424 + n-local -427.00302 -410.98734 -410.34088 11.64019 6.58132 0.82414 + augment 215.61049 214.07438 214.48368 -1.27919 -1.47582 -0.36559 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.21054210 eV + + energy without entropy= -555.21054210 energy(sigma->0) = -555.21054210 +--------------------------------------- Iteration 2727( 1) --------------------------------------- +--------------------------------------- Iteration 2727( 2) --------------------------------------- +--------------------------------------- Iteration 2727( 3) --------------------------------------- +--------------------------------------- Iteration 2727( 4) --------------------------------------- +--------------------------------------- Iteration 2727( 5) --------------------------------------- +--------------------------------------- Iteration 2727( 6) --------------------------------------- +--------------------------------------- Iteration 2727( 7) --------------------------------------- +--------------------------------------- Iteration 2727( 8) --------------------------------------- +--------------------------------------- Iteration 2727( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.58347 -4624.15924 -4617.33268 438.43952 385.41191 -43.32243 + Hartree 3062.25280 3241.56250 3231.35420 253.33698 208.33243 -50.86065 + E(xc) -1794.57197 -1795.30837 -1795.11962 -0.11042 0.15701 0.17768 + Local -3853.35308 -4339.90266 -4343.79455 -683.00564 -581.21794 92.14342 + n-local -426.37643 -409.87210 -412.36689 10.66562 7.12505 0.59395 + augment 215.60343 213.92114 214.61429 -1.22451 -1.56354 -0.27635 + Kinetic 7190.00946 7166.55823 7180.88420 -14.12361 -28.63529 -6.39454 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 2729( 3) --------------------------------------- +--------------------------------------- Iteration 2729( 4) --------------------------------------- +--------------------------------------- Iteration 2729( 5) --------------------------------------- +--------------------------------------- Iteration 2729( 6) --------------------------------------- +--------------------------------------- Iteration 2729( 7) --------------------------------------- +--------------------------------------- Iteration 2729( 8) --------------------------------------- +--------------------------------------- Iteration 2729( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.92847 -4591.32385 -4661.95975 390.08739 412.40792 -66.19610 + Hartree 3057.02999 3244.72059 3231.42602 228.52243 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--------------------------------------- +--------------------------------------- Iteration 2730( 6) --------------------------------------- +--------------------------------------- Iteration 2730( 7) --------------------------------------- +--------------------------------------- Iteration 2730( 8) --------------------------------------- +--------------------------------------- Iteration 2730( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.63948 -4573.66836 -4676.59925 366.42556 420.74124 -68.60865 + Hartree 3051.42575 3249.95772 3233.38748 216.69210 222.82438 -78.78528 + E(xc) -1794.81993 -1795.46749 -1794.96876 -0.05133 0.20188 0.02803 + Local -3845.99899 -4393.77384 -4292.66083 -576.04241 -628.03534 146.68169 + n-local -423.39408 -405.44295 -416.91657 8.36997 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--------------------------------------- +--------------------------------------- Iteration 2731( 8) --------------------------------------- +--------------------------------------- Iteration 2731( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.11368 -4559.06614 -4682.93637 343.76087 424.07966 -67.57021 + Hartree 3045.05098 3255.93522 3235.91881 205.66952 225.92095 -84.22842 + E(xc) -1794.92213 -1795.54501 -1795.00624 -0.03680 0.22645 -0.01807 + Local -3832.21558 -4413.37754 -4289.66064 -543.16220 -634.13243 151.89570 + n-local -422.80852 -404.56611 -417.37441 7.49491 7.21285 3.10084 + augment 215.56018 213.32818 214.76761 -0.92566 -1.72832 -0.24780 + Kinetic 7192.88801 7162.49209 7184.76250 -8.93658 -33.03085 -3.86816 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.21206 15.97350 7.24406 3.86406 -11.45168 -0.93612 + in kB 25.13313 28.24813 12.81066 6.83334 -20.25157 -1.65546 + external pressure = 22.06 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 1.076269 3.579887 -2.304196 + 4.52098 4.97760 2.96650 1.049381 -1.222320 0.438077 + 0.09344 0.03286 6.88242 1.027821 -0.818695 0.237268 + -0.25352 1.69645 2.64299 -0.745112 -1.675154 0.198415 + 2.64651 2.48380 9.68437 0.029491 1.019266 -0.470886 + -3.56239 8.09337 9.53764 1.745317 1.176477 1.157508 + 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--------------------------------------- +--------------------------------------- Iteration 2733( 3) --------------------------------------- +--------------------------------------- Iteration 2733( 4) --------------------------------------- +--------------------------------------- Iteration 2733( 5) --------------------------------------- +--------------------------------------- Iteration 2733( 6) --------------------------------------- +--------------------------------------- Iteration 2733( 7) --------------------------------------- +--------------------------------------- Iteration 2733( 8) --------------------------------------- +--------------------------------------- Iteration 2733( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.11067 -4549.51535 -4666.07611 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+--------------------------------------- Iteration 2734( 5) --------------------------------------- +--------------------------------------- Iteration 2734( 6) --------------------------------------- +--------------------------------------- Iteration 2734( 7) --------------------------------------- +--------------------------------------- Iteration 2734( 8) --------------------------------------- +--------------------------------------- Iteration 2734( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.10471 -4557.14451 -4643.97041 283.10785 398.81593 -61.72562 + Hartree 3027.05602 3268.17076 3240.96942 170.75631 221.54881 -94.46615 + E(xc) -1795.12765 -1795.65550 -1795.40626 -0.09039 0.32423 -0.06875 + Local -3773.16291 -4429.27785 -4329.10120 -449.43390 -605.92346 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Iteration 2735( 7) --------------------------------------- +--------------------------------------- Iteration 2735( 8) --------------------------------------- +--------------------------------------- Iteration 2735( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.42962 -4571.87478 -4615.87255 265.38226 380.50356 -63.05786 + Hartree 3021.66624 3269.30494 3240.83952 156.10546 215.08458 -97.15916 + E(xc) -1795.22650 -1795.67200 -1795.66080 -0.15602 0.35602 -0.05974 + Local -3751.72534 -4418.11523 -4353.52008 -417.02547 -582.27235 161.91265 + n-local -425.70535 -407.98842 -410.81313 7.22970 3.90639 4.61051 + augment 215.94259 213.62498 214.39440 -0.65262 -1.56207 -0.35735 + Kinetic 7197.05224 7165.47021 7181.58864 -4.13007 -32.39202 -5.82669 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2737( 3) --------------------------------------- +--------------------------------------- Iteration 2737( 4) --------------------------------------- +--------------------------------------- Iteration 2737( 5) --------------------------------------- +--------------------------------------- Iteration 2737( 6) --------------------------------------- +--------------------------------------- Iteration 2737( 7) --------------------------------------- +--------------------------------------- Iteration 2737( 8) --------------------------------------- +--------------------------------------- Iteration 2737( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.21617 -4609.20410 -4557.05886 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Iteration 2739( 7) --------------------------------------- +--------------------------------------- Iteration 2739( 8) --------------------------------------- +--------------------------------------- Iteration 2739( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5067.08213 -4629.95123 -4519.18722 200.04203 313.82020 -84.43137 + Hartree 2987.65507 3271.87140 3243.33573 82.58773 183.07585 -103.02926 + E(xc) -1796.19012 -1796.16181 -1796.92752 -0.48684 0.30796 0.11070 + Local -3659.04669 -4372.55217 -4442.13373 -276.08073 -486.83170 187.66305 + n-local -425.94883 -415.91041 -401.94258 11.14697 2.82148 2.21027 + augment 216.33892 214.48229 214.03723 -0.64666 -1.32807 -0.36039 + Kinetic 7202.61601 7173.87115 7178.68790 -2.13218 -28.41417 -7.59583 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2741( 3) --------------------------------------- +--------------------------------------- Iteration 2741( 4) --------------------------------------- +--------------------------------------- Iteration 2741( 5) --------------------------------------- +--------------------------------------- Iteration 2741( 6) --------------------------------------- +--------------------------------------- Iteration 2741( 7) --------------------------------------- +--------------------------------------- Iteration 2741( 8) --------------------------------------- +--------------------------------------- Iteration 2741( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5099.94150 -4616.03828 -4513.32175 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+--------------------------------------- Iteration 2742( 5) --------------------------------------- +--------------------------------------- Iteration 2742( 6) --------------------------------------- +--------------------------------------- Iteration 2742( 7) --------------------------------------- +--------------------------------------- Iteration 2742( 8) --------------------------------------- +--------------------------------------- Iteration 2742( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.91777 -4597.36196 -4519.55044 142.95607 314.26139 -84.33451 + Hartree 2929.38399 3288.48154 3258.24149 27.45061 171.56771 -91.93866 + E(xc) -1796.92276 -1796.78831 -1797.38979 -0.62053 0.07317 0.28542 + Local -3543.98990 -4421.74460 -4459.76376 -162.97887 -474.12475 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Iteration 2743( 7) --------------------------------------- +--------------------------------------- Iteration 2743( 8) --------------------------------------- +--------------------------------------- Iteration 2743( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5145.05912 -4573.66600 -4528.67051 120.35176 322.01702 -77.31177 + Hartree 2903.77506 3296.34609 3265.84055 12.23733 169.40377 -84.63020 + E(xc) -1797.05287 -1796.95135 -1797.39262 -0.61931 -0.02282 0.32122 + Local -3493.21005 -4452.13787 -4460.63815 -125.61456 -478.39107 159.69042 + n-local -422.96994 -412.67081 -405.18111 11.90147 7.53874 -0.74306 + augment 216.17533 214.41231 214.26914 -0.53085 -1.44007 -0.29794 + Kinetic 7204.65909 7176.61088 7183.59949 -0.05191 -26.90828 -8.47101 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.86600046 eV + + energy without entropy= -554.86600046 energy(sigma->0) = -554.86600046 +--------------------------------------- Iteration 2744( 1) --------------------------------------- +--------------------------------------- Iteration 2744( 2) --------------------------------------- +--------------------------------------- Iteration 2744( 3) --------------------------------------- +--------------------------------------- Iteration 2744( 4) --------------------------------------- +--------------------------------------- Iteration 2744( 5) --------------------------------------- +--------------------------------------- Iteration 2744( 6) --------------------------------------- +--------------------------------------- Iteration 2744( 7) --------------------------------------- +--------------------------------------- Iteration 2744( 8) --------------------------------------- +--------------------------------------- Iteration 2744( 9) --------------------------------------- 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2745( 2) --------------------------------------- +--------------------------------------- Iteration 2745( 3) --------------------------------------- +--------------------------------------- Iteration 2745( 4) --------------------------------------- +--------------------------------------- Iteration 2745( 5) --------------------------------------- +--------------------------------------- Iteration 2745( 6) --------------------------------------- +--------------------------------------- Iteration 2745( 7) --------------------------------------- +--------------------------------------- Iteration 2745( 8) --------------------------------------- +--------------------------------------- Iteration 2745( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5197.78474 -4523.17010 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--------------------------------------- +--------------------------------------- Iteration 2746( 5) --------------------------------------- +--------------------------------------- Iteration 2746( 6) --------------------------------------- +--------------------------------------- Iteration 2746( 7) --------------------------------------- +--------------------------------------- Iteration 2746( 8) --------------------------------------- +--------------------------------------- Iteration 2746( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5222.63927 -4502.16256 -4551.13533 46.14948 338.14679 -40.85702 + Hartree 2829.28674 3314.94109 3293.02162 -18.59866 160.00243 -54.00900 + E(xc) -1797.23130 -1797.34301 -1797.26991 -0.47576 -0.24717 0.38970 + Local -3339.20056 -4537.92610 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Iteration 2747( 6) --------------------------------------- +--------------------------------------- Iteration 2747( 7) --------------------------------------- +--------------------------------------- Iteration 2747( 8) --------------------------------------- +--------------------------------------- Iteration 2747( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5244.12958 -4487.31142 -4554.18879 23.18891 335.46688 -23.99246 + Hartree 2810.99686 3316.10774 3300.65232 -23.54347 155.18474 -41.40253 + E(xc) -1797.20526 -1797.39324 -1797.20782 -0.40625 -0.27808 0.40175 + Local -3299.33157 -4552.77434 -4478.15595 0.96149 -473.04453 61.32881 + n-local -421.37517 -404.79490 -411.66406 6.20221 12.16222 -1.18718 + augment 215.81785 213.82340 214.77812 -0.03945 -1.77008 -0.33659 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.59554834 eV + + energy without entropy= -554.59554834 energy(sigma->0) = -554.59554834 +--------------------------------------- Iteration 2748( 1) --------------------------------------- +--------------------------------------- Iteration 2748( 2) --------------------------------------- +--------------------------------------- Iteration 2748( 3) --------------------------------------- +--------------------------------------- Iteration 2748( 4) --------------------------------------- +--------------------------------------- Iteration 2748( 5) --------------------------------------- +--------------------------------------- Iteration 2748( 6) --------------------------------------- +--------------------------------------- Iteration 2748( 7) --------------------------------------- +--------------------------------------- Iteration 2748( 8) --------------------------------------- +--------------------------------------- Iteration 2748( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5260.99131 -4480.04953 -4555.93684 3.63537 327.74748 -4.48910 + Hartree 2797.80179 3313.33605 3305.73272 -26.04489 149.58506 -27.97458 + E(xc) -1797.09612 -1797.34915 -1797.10248 -0.34453 -0.28389 0.40215 + Local -3269.50270 -4556.33426 -4482.24620 21.12582 -459.56158 28.32179 + n-local -421.43080 -403.81562 -412.49548 4.75093 12.23724 -0.95686 + augment 215.74143 213.68790 214.88101 0.08635 -1.80490 -0.37348 + Kinetic 7202.62766 7172.37007 7190.96012 6.02969 -29.21180 -9.46050 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2749( 1) --------------------------------------- +--------------------------------------- Iteration 2749( 2) --------------------------------------- +--------------------------------------- Iteration 2749( 3) --------------------------------------- +--------------------------------------- Iteration 2749( 4) --------------------------------------- +--------------------------------------- Iteration 2749( 5) --------------------------------------- +--------------------------------------- Iteration 2749( 6) --------------------------------------- +--------------------------------------- Iteration 2749( 7) --------------------------------------- +--------------------------------------- Iteration 2749( 8) --------------------------------------- +--------------------------------------- Iteration 2749( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2750( 3) --------------------------------------- +--------------------------------------- Iteration 2750( 4) --------------------------------------- +--------------------------------------- Iteration 2750( 5) --------------------------------------- +--------------------------------------- Iteration 2750( 6) --------------------------------------- +--------------------------------------- Iteration 2750( 7) --------------------------------------- +--------------------------------------- Iteration 2750( 8) --------------------------------------- +--------------------------------------- Iteration 2750( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5278.28289 -4488.05510 -4561.09932 -21.63692 300.00220 41.93915 + Hartree 2786.88144 3295.78491 3305.79726 -25.66147 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.65342316 eV + + energy without entropy= -554.65342316 energy(sigma->0) = -554.65342316 +--------------------------------------- Iteration 2752( 1) --------------------------------------- +--------------------------------------- Iteration 2752( 2) --------------------------------------- +--------------------------------------- Iteration 2752( 3) --------------------------------------- +--------------------------------------- Iteration 2752( 4) --------------------------------------- +--------------------------------------- Iteration 2752( 5) --------------------------------------- +--------------------------------------- Iteration 2752( 6) --------------------------------------- +--------------------------------------- Iteration 2752( 7) --------------------------------------- +--------------------------------------- Iteration 2752( 8) --------------------------------------- +--------------------------------------- Iteration 2752( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5274.07450 -4515.60498 -4576.55185 -28.98218 265.34363 91.47455 + Hartree 2791.90630 3267.42681 3293.50100 -22.78507 122.81671 23.06369 + E(xc) -1795.88697 -1796.23406 -1796.06883 -0.27504 -0.15748 0.25799 + Local -3252.67254 -4471.95474 -4449.66850 46.93257 -373.35793 -114.16338 + n-local -423.54664 -404.85268 -414.58923 2.45437 9.62120 2.77976 + augment 215.69423 213.43472 215.28872 0.28877 -1.71191 -0.73601 + Kinetic 7197.02041 7162.89263 7191.24531 8.34230 -27.86397 -14.25891 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2754( 3) --------------------------------------- +--------------------------------------- Iteration 2754( 4) --------------------------------------- +--------------------------------------- Iteration 2754( 5) --------------------------------------- +--------------------------------------- Iteration 2754( 6) --------------------------------------- +--------------------------------------- Iteration 2754( 7) --------------------------------------- +--------------------------------------- Iteration 2754( 8) --------------------------------------- +--------------------------------------- Iteration 2754( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5256.68789 -4542.38817 -4606.19165 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Iteration 2756( 7) --------------------------------------- +--------------------------------------- Iteration 2756( 8) --------------------------------------- +--------------------------------------- Iteration 2756( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5241.87984 -4553.60913 -4644.95551 -14.58784 217.95645 145.92154 + Hartree 2810.04464 3220.42629 3253.16057 -21.27107 103.73319 39.05607 + E(xc) -1794.89084 -1795.22916 -1795.01383 -0.34035 -0.04748 0.09069 + Local -3302.94513 -4381.94031 -4344.59369 32.42578 -311.04118 -178.33669 + n-local -423.49667 -405.07168 -417.07785 3.87774 7.23148 6.76374 + augment 215.66279 213.06395 215.48009 0.20274 -1.52070 -1.16789 + Kinetic 7193.00106 7153.18830 7191.20720 6.77783 -25.64086 -20.21306 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.25584300 eV + + energy without entropy= -554.25584300 energy(sigma->0) = -554.25584300 +--------------------------------------- Iteration 2757( 1) --------------------------------------- +--------------------------------------- Iteration 2757( 2) --------------------------------------- +--------------------------------------- Iteration 2757( 3) --------------------------------------- +--------------------------------------- Iteration 2757( 4) --------------------------------------- +--------------------------------------- Iteration 2757( 5) --------------------------------------- +--------------------------------------- Iteration 2757( 6) --------------------------------------- +--------------------------------------- Iteration 2757( 7) --------------------------------------- +--------------------------------------- Iteration 2757( 8) --------------------------------------- +--------------------------------------- Iteration 2757( 9) 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Iteration 2760( 6) --------------------------------------- +--------------------------------------- Iteration 2760( 7) --------------------------------------- +--------------------------------------- Iteration 2760( 8) --------------------------------------- +--------------------------------------- Iteration 2760( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5256.30666 -4530.38685 -4712.55624 28.45855 232.94418 107.59369 + Hartree 2798.69737 3213.25718 3217.44350 0.50733 104.36585 24.22617 + E(xc) -1794.03195 -1794.45311 -1794.11716 -0.34638 -0.12838 0.11991 + Local -3276.96330 -4395.22607 -4244.88651 -30.55008 -327.71531 -126.57222 + n-local -424.77216 -403.12705 -419.28839 4.81670 8.90506 5.44412 + augment 215.60569 212.72301 215.36418 0.10873 -1.50535 -1.08097 + 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+--------------------------------------- Iteration 2762( 1) --------------------------------------- +--------------------------------------- Iteration 2762( 2) --------------------------------------- +--------------------------------------- Iteration 2762( 3) --------------------------------------- +--------------------------------------- Iteration 2762( 4) --------------------------------------- +--------------------------------------- Iteration 2762( 5) --------------------------------------- +--------------------------------------- Iteration 2762( 6) --------------------------------------- +--------------------------------------- Iteration 2762( 7) --------------------------------------- +--------------------------------------- Iteration 2762( 8) --------------------------------------- +--------------------------------------- Iteration 2762( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2763( 3) --------------------------------------- +--------------------------------------- Iteration 2763( 4) --------------------------------------- +--------------------------------------- Iteration 2763( 5) --------------------------------------- +--------------------------------------- Iteration 2763( 6) --------------------------------------- +--------------------------------------- Iteration 2763( 7) --------------------------------------- +--------------------------------------- Iteration 2763( 8) --------------------------------------- +--------------------------------------- Iteration 2763( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5276.42782 -4514.81618 -4719.51935 84.24301 278.41904 47.49301 + Hartree 2799.36356 3214.24988 3205.60049 45.33316 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--------------------------------------- +--------------------------------------- Iteration 2765( 8) --------------------------------------- +--------------------------------------- Iteration 2765( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5262.84205 -4543.28419 -4701.57419 123.95908 301.44639 6.10814 + Hartree 2816.03535 3201.15820 3205.18094 74.89112 124.08024 -23.46732 + E(xc) -1793.65153 -1794.43533 -1794.11482 -0.23700 -0.28192 0.14226 + Local -3289.63414 -4372.43061 -4240.25492 -199.62769 -413.02609 16.64749 + n-local -426.76088 -400.27068 -414.70140 3.93528 12.93431 2.61826 + augment 215.19275 212.58424 214.64180 0.02160 -1.63971 -0.54036 + Kinetic 7186.01574 7153.02888 7185.63290 4.80729 -25.24457 -10.02610 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2767( 3) --------------------------------------- +--------------------------------------- Iteration 2767( 4) --------------------------------------- +--------------------------------------- Iteration 2767( 5) --------------------------------------- +--------------------------------------- Iteration 2767( 6) --------------------------------------- +--------------------------------------- Iteration 2767( 7) --------------------------------------- +--------------------------------------- Iteration 2767( 8) --------------------------------------- +--------------------------------------- Iteration 2767( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5216.57956 -4608.97884 -4677.52096 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Iteration 2769( 7) --------------------------------------- +--------------------------------------- Iteration 2769( 8) --------------------------------------- +--------------------------------------- Iteration 2769( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.21550 -4686.69659 -4657.50963 183.71510 290.04291 -40.71449 + Hartree 2873.44543 3151.51674 3211.55536 102.39014 125.65412 -74.13765 + E(xc) -1794.12972 -1794.54900 -1794.51063 -0.33239 -0.02470 -0.02274 + Local -3456.19651 -4189.72064 -4285.94612 -283.22302 -404.47462 115.45597 + n-local -423.39074 -408.72125 -412.64978 6.77607 9.31975 4.50199 + augment 215.06318 213.53925 214.53490 -0.29245 -1.53917 -0.42383 + Kinetic 7183.86378 7163.35224 7181.76944 0.87002 -26.15789 -6.48182 + Fock 0.00000 0.00000 0.00000 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Iteration 2772( 4) --------------------------------------- +--------------------------------------- Iteration 2772( 5) --------------------------------------- +--------------------------------------- Iteration 2772( 6) --------------------------------------- +--------------------------------------- Iteration 2772( 7) --------------------------------------- +--------------------------------------- Iteration 2772( 8) --------------------------------------- +--------------------------------------- Iteration 2772( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5060.17831 -4750.43342 -4657.07896 207.77615 262.87432 -30.60490 + Hartree 2906.79280 3138.78327 3211.31680 104.86899 129.78479 -87.11955 + E(xc) -1795.28650 -1795.30277 -1795.32673 -0.38229 0.21902 -0.14864 + Local 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Iteration 2773( 6) --------------------------------------- +--------------------------------------- Iteration 2773( 7) --------------------------------------- +--------------------------------------- Iteration 2773( 8) --------------------------------------- +--------------------------------------- Iteration 2773( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.67581 -4749.20514 -4666.39613 213.25716 258.13519 -24.64749 + Hartree 2912.43623 3141.68300 3209.09789 105.28310 134.27011 -86.62059 + E(xc) -1795.59700 -1795.54995 -1795.49044 -0.38886 0.27412 -0.15223 + Local -3592.77206 -4123.09163 -4273.97592 -312.31470 -384.99608 114.96716 + n-local -417.19399 -413.31251 -414.18318 9.01372 4.02869 7.17087 + augment 215.24906 214.41920 214.83004 -0.56929 -1.31685 -0.45386 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.41309120 eV + + energy without entropy= -554.41309120 energy(sigma->0) = -554.41309120 +--------------------------------------- Iteration 2774( 1) --------------------------------------- +--------------------------------------- Iteration 2774( 2) --------------------------------------- +--------------------------------------- Iteration 2774( 3) --------------------------------------- +--------------------------------------- Iteration 2774( 4) --------------------------------------- +--------------------------------------- Iteration 2774( 5) --------------------------------------- +--------------------------------------- Iteration 2774( 6) --------------------------------------- +--------------------------------------- Iteration 2774( 7) --------------------------------------- +--------------------------------------- Iteration 2774( 8) --------------------------------------- +--------------------------------------- Iteration 2774( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.01196 -4737.98973 -4678.29049 217.55052 256.13938 -19.70721 + Hartree 2916.07900 3147.46988 3205.95833 105.98072 139.78662 -84.54052 + E(xc) -1795.82541 -1795.76253 -1795.58290 -0.38831 0.31208 -0.12866 + Local -3603.90870 -4139.36226 -4259.63611 -316.73840 -389.33095 107.69130 + n-local -416.86686 -413.12132 -415.91749 9.29901 3.23124 6.85211 + augment 215.39110 214.54706 214.94768 -0.61405 -1.27174 -0.42209 + Kinetic 7189.64651 7174.11828 7182.51776 -4.41594 -25.26707 -4.93979 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2775( 1) --------------------------------------- +--------------------------------------- Iteration 2775( 2) --------------------------------------- +--------------------------------------- Iteration 2775( 3) --------------------------------------- +--------------------------------------- Iteration 2775( 4) --------------------------------------- +--------------------------------------- Iteration 2775( 5) --------------------------------------- +--------------------------------------- Iteration 2775( 6) --------------------------------------- +--------------------------------------- Iteration 2775( 7) --------------------------------------- +--------------------------------------- Iteration 2775( 8) --------------------------------------- +--------------------------------------- Iteration 2775( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2778( 8) --------------------------------------- +--------------------------------------- Iteration 2778( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5068.22747 -4654.07748 -4702.66645 221.41829 261.57588 -7.37164 + Hartree 2923.92404 3184.15735 3189.62081 111.47335 154.08916 -64.90625 + E(xc) -1796.13106 -1796.33371 -1795.85966 -0.28160 0.30182 0.09942 + Local -3586.14490 -4255.04675 -4217.50264 -326.55677 -410.24141 72.68226 + n-local -420.64539 -409.59054 -417.60614 8.42872 3.08125 3.84262 + augment 216.04520 214.63460 214.87204 -0.65352 -1.27384 -0.24849 + Kinetic 7198.35218 7175.96804 7177.46208 -5.84133 -25.42207 -3.57685 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2780( 3) --------------------------------------- +--------------------------------------- Iteration 2780( 4) --------------------------------------- +--------------------------------------- Iteration 2780( 5) --------------------------------------- +--------------------------------------- Iteration 2780( 6) --------------------------------------- +--------------------------------------- Iteration 2780( 7) --------------------------------------- +--------------------------------------- Iteration 2780( 8) --------------------------------------- +--------------------------------------- Iteration 2780( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5101.26528 -4634.14963 -4688.12987 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7) --------------------------------------- +--------------------------------------- Iteration 2782( 8) --------------------------------------- +--------------------------------------- Iteration 2782( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.79887 -4641.79739 -4670.40376 197.13686 252.60553 24.53623 + Hartree 2935.67952 3189.31466 3164.36438 101.43920 125.96079 -21.33785 + E(xc) -1795.32155 -1795.82008 -1795.70615 -0.17159 0.06734 0.35795 + Local -3550.53361 -4271.90302 -4216.67332 -294.08452 -369.84979 -5.60914 + n-local -428.16923 -409.44278 -410.54686 6.67276 7.04727 0.22608 + augment 216.60358 214.48328 214.13753 -0.56542 -1.61842 -0.18195 + Kinetic 7204.31820 7172.77781 7167.50282 -5.60599 -29.14077 -5.21372 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5128.01207 -4652.06420 -4666.70291 184.92444 246.57166 39.21661 + Hartree 2940.63732 3184.34698 3155.67113 92.72038 114.59878 -8.17430 + E(xc) -1795.03782 -1795.55316 -1795.52475 -0.16608 0.01300 0.39216 + Local -3553.57911 -4256.72387 -4210.51266 -273.23927 -351.45115 -33.60958 + n-local -429.39912 -409.71326 -409.09323 6.55505 8.04872 -0.02620 + augment 216.62439 214.37261 213.94897 -0.54595 -1.72593 -0.21167 + Kinetic 7204.77318 7171.07380 7165.39501 -5.44633 -30.66944 -6.24058 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 12.77957 12.51172 9.95437 4.80224 -14.61438 -8.65356 + in kB 22.59986 22.12618 17.60368 8.49245 -25.84459 -15.30326 + external pressure = 20.78 kB 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--------------------------------------- +--------------------------------------- Iteration 2784( 3) --------------------------------------- +--------------------------------------- Iteration 2784( 4) --------------------------------------- +--------------------------------------- Iteration 2784( 5) --------------------------------------- +--------------------------------------- Iteration 2784( 6) --------------------------------------- +--------------------------------------- Iteration 2784( 7) --------------------------------------- +--------------------------------------- Iteration 2784( 8) --------------------------------------- +--------------------------------------- Iteration 2784( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.12664 -4663.52089 -4669.12942 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Iteration 2786( 7) --------------------------------------- +--------------------------------------- Iteration 2786( 8) --------------------------------------- +--------------------------------------- Iteration 2786( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5096.94893 -4681.16525 -4694.97987 141.74802 233.94794 92.85003 + Hartree 2959.70933 3176.55498 3120.72615 57.10313 87.13098 25.85966 + E(xc) -1794.35394 -1794.69788 -1794.81939 -0.19018 -0.09949 0.38718 + Local -3603.09978 -4220.57468 -4147.20990 -193.70290 -308.17859 -120.15786 + n-local -427.44215 -410.97447 -407.07965 6.92365 10.44348 1.03175 + augment 216.26349 213.89708 213.53307 -0.55484 -2.07302 -0.43894 + Kinetic 7203.23408 7165.42326 7163.03678 -5.28292 -36.17073 -10.28850 + Fock 0.00000 0.00000 0.00000 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2788( 2) --------------------------------------- +--------------------------------------- Iteration 2788( 3) --------------------------------------- +--------------------------------------- Iteration 2788( 4) --------------------------------------- +--------------------------------------- Iteration 2788( 5) --------------------------------------- +--------------------------------------- Iteration 2788( 6) --------------------------------------- +--------------------------------------- Iteration 2788( 7) --------------------------------------- +--------------------------------------- Iteration 2788( 8) --------------------------------------- +--------------------------------------- Iteration 2788( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.19286 -4678.86930 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--------------------------------------- +--------------------------------------- Iteration 2789( 5) --------------------------------------- +--------------------------------------- Iteration 2789( 6) --------------------------------------- +--------------------------------------- Iteration 2789( 7) --------------------------------------- +--------------------------------------- Iteration 2789( 8) --------------------------------------- +--------------------------------------- Iteration 2789( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.38062 -4666.57243 -4774.98131 107.06850 248.34164 147.55458 + Hartree 2978.87729 3198.02289 3075.65290 30.15146 81.35693 46.51605 + E(xc) -1794.06942 -1794.09440 -1794.17116 -0.17946 -0.19927 0.28311 + Local -3677.44680 -4257.34792 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Iteration 2790( 6) --------------------------------------- +--------------------------------------- Iteration 2790( 7) --------------------------------------- +--------------------------------------- Iteration 2790( 8) --------------------------------------- +--------------------------------------- Iteration 2790( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.02614 -4646.22027 -4806.25751 99.94247 257.73941 164.96748 + Hartree 2983.99509 3211.57549 3060.71263 26.70226 83.76912 50.64562 + E(xc) -1794.02824 -1793.99500 -1793.99987 -0.14676 -0.22116 0.22122 + Local -3696.00737 -4290.67777 -3981.27566 -121.86623 -322.61767 -213.44392 + n-local -421.33858 -410.61101 -410.76504 5.87501 13.70543 5.42773 + augment 215.57043 213.21593 213.60081 -0.52410 -2.55552 -0.86327 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.00086795 eV + + energy without entropy= -554.00086795 energy(sigma->0) = -554.00086795 +--------------------------------------- Iteration 2791( 1) --------------------------------------- +--------------------------------------- Iteration 2791( 2) --------------------------------------- +--------------------------------------- Iteration 2791( 3) --------------------------------------- +--------------------------------------- Iteration 2791( 4) --------------------------------------- +--------------------------------------- Iteration 2791( 5) --------------------------------------- +--------------------------------------- Iteration 2791( 6) --------------------------------------- +--------------------------------------- Iteration 2791( 7) --------------------------------------- +--------------------------------------- Iteration 2791( 8) --------------------------------------- +--------------------------------------- Iteration 2791( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.91308 -4618.37332 -4836.02732 95.56724 267.25403 180.89662 + Hartree 2988.22763 3227.28102 3047.15667 25.80444 87.23148 53.42523 + E(xc) -1794.00292 -1793.95676 -1793.87306 -0.10685 -0.23213 0.15006 + Local -3708.14709 -4333.07540 -3939.55548 -117.30164 -334.35717 -230.53137 + n-local -420.88608 -409.64816 -412.33839 5.16496 14.12987 6.99821 + augment 215.54218 213.05795 213.72351 -0.48875 -2.64446 -0.97242 + Kinetic 7198.69091 7156.44150 7168.46562 -5.50364 -44.99689 -16.77300 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.28437 -1.50035 4.32436 3.13577 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Iteration 2792( 1) --------------------------------------- +--------------------------------------- Iteration 2792( 2) --------------------------------------- +--------------------------------------- Iteration 2792( 3) --------------------------------------- +--------------------------------------- Iteration 2792( 4) --------------------------------------- +--------------------------------------- Iteration 2792( 5) --------------------------------------- +--------------------------------------- Iteration 2792( 6) --------------------------------------- +--------------------------------------- Iteration 2792( 7) --------------------------------------- +--------------------------------------- Iteration 2792( 8) --------------------------------------- +--------------------------------------- Iteration 2792( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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2793( 3) --------------------------------------- +--------------------------------------- Iteration 2793( 4) --------------------------------------- +--------------------------------------- Iteration 2793( 5) --------------------------------------- +--------------------------------------- Iteration 2793( 6) --------------------------------------- +--------------------------------------- Iteration 2793( 7) --------------------------------------- +--------------------------------------- Iteration 2793( 8) --------------------------------------- +--------------------------------------- Iteration 2793( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.64825 -4547.02248 -4882.52039 95.92730 281.23675 201.01291 + Hartree 2994.61635 3261.85809 3027.16555 28.67929 93.87770 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--------------------------------------- +--------------------------------------- Iteration 2795( 8) --------------------------------------- +--------------------------------------- Iteration 2795( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.91489 -4473.65002 -4901.73184 107.96439 283.27856 191.36354 + Hartree 3001.38865 3294.79488 3019.20512 34.15799 96.64693 42.96162 + E(xc) -1794.13755 -1794.46337 -1794.01573 -0.07846 -0.17605 -0.00894 + Local -3701.81516 -4536.65832 -3850.09002 -138.79284 -357.88606 -225.49201 + n-local -425.11739 -403.64070 -416.04488 4.75813 13.91292 10.08820 + augment 216.05253 212.50228 214.31304 -0.45996 -2.76919 -1.18264 + Kinetic 7204.06970 7148.34469 7174.17392 -5.36697 -47.31207 -18.64832 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.10070 -4443.90149 -4899.61924 116.89483 279.69060 172.72644 + Hartree 3006.54201 3309.22803 3019.17643 37.67050 96.51374 32.12794 + E(xc) -1794.28267 -1794.74969 -1794.24254 -0.10616 -0.13429 0.00521 + Local -3697.82049 -4578.77111 -3852.30768 -150.96641 -354.55106 -195.97447 + n-local -426.80043 -402.00966 -415.69129 5.31156 13.31907 9.59879 + augment 216.24976 212.43551 214.41787 -0.47142 -2.74350 -1.14845 + Kinetic 7206.33170 7147.59854 7175.43054 -4.96453 -46.98074 -18.31943 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.89199 6.60295 3.93688 3.36836 -14.88619 -0.98397 + in kB 28.10397 11.67689 6.96213 5.95673 -26.32529 -1.74009 + external pressure = 15.58 kB 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--------------------------------------- +--------------------------------------- Iteration 2797( 3) --------------------------------------- +--------------------------------------- Iteration 2797( 4) --------------------------------------- +--------------------------------------- Iteration 2797( 5) --------------------------------------- +--------------------------------------- Iteration 2797( 6) --------------------------------------- +--------------------------------------- Iteration 2797( 7) --------------------------------------- +--------------------------------------- Iteration 2797( 8) --------------------------------------- +--------------------------------------- Iteration 2797( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.22680 -4421.96367 -4890.43166 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Iteration 2799( 7) --------------------------------------- +--------------------------------------- Iteration 2799( 8) --------------------------------------- +--------------------------------------- Iteration 2799( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.57077 -4405.52885 -4858.31062 145.92521 263.29664 77.13016 + Hartree 3032.15470 3345.80388 3022.55353 55.18288 95.10574 -19.41627 + E(xc) -1795.07800 -1795.75012 -1795.34569 -0.15330 0.01538 0.08643 + Local -3719.24411 -4652.82340 -3893.51598 -198.21604 -338.89378 -51.34062 + n-local -429.99151 -400.92793 -411.86203 5.92281 10.91208 6.81479 + augment 216.63930 212.54315 214.36437 -0.39732 -2.59805 -0.94115 + Kinetic 7212.64396 7151.24688 7178.35823 -2.04353 -44.99366 -15.63723 + Fock 0.00000 0.00000 0.00000 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2802( 4) --------------------------------------- +--------------------------------------- Iteration 2802( 5) --------------------------------------- +--------------------------------------- Iteration 2802( 6) --------------------------------------- +--------------------------------------- Iteration 2802( 7) --------------------------------------- +--------------------------------------- Iteration 2802( 8) --------------------------------------- +--------------------------------------- Iteration 2802( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5020.99492 -4430.40725 -4813.60272 169.04421 266.10630 -18.02621 + Hartree 3060.10092 3377.38202 3015.34051 83.21931 99.79634 -74.56407 + E(xc) -1796.03637 -1796.37548 -1796.43347 -0.10956 0.04719 0.12980 + Local -3784.23471 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Iteration 2803( 6) --------------------------------------- +--------------------------------------- Iteration 2803( 7) --------------------------------------- +--------------------------------------- Iteration 2803( 8) --------------------------------------- +--------------------------------------- Iteration 2803( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.34351 -4438.94051 -4808.15342 175.52782 273.20772 -36.85026 + Hartree 3065.83212 3387.03700 3011.85373 92.82349 103.14674 -86.86730 + E(xc) -1796.35635 -1796.54213 -1796.69980 -0.08216 0.03046 0.12915 + Local -3804.93159 -4671.10389 -3926.22771 -269.25688 -357.08581 125.58637 + n-local -426.40006 -408.05630 -405.48155 4.03002 10.74653 4.38101 + augment 216.59982 213.32602 214.12603 -0.05058 -2.51977 -0.70525 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.97617856 eV + + energy without entropy= -554.97617856 energy(sigma->0) = -554.97617856 +--------------------------------------- Iteration 2804( 1) --------------------------------------- +--------------------------------------- Iteration 2804( 2) --------------------------------------- +--------------------------------------- Iteration 2804( 3) --------------------------------------- +--------------------------------------- Iteration 2804( 4) --------------------------------------- +--------------------------------------- Iteration 2804( 5) --------------------------------------- +--------------------------------------- Iteration 2804( 6) --------------------------------------- +--------------------------------------- Iteration 2804( 7) --------------------------------------- +--------------------------------------- Iteration 2804( 8) --------------------------------------- +--------------------------------------- Iteration 2804( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.04048 -4442.20391 -4809.05674 182.62774 282.48149 -46.60230 + Hartree 3068.76824 3395.85541 3008.93673 101.73127 106.93237 -94.51311 + E(xc) -1796.64606 -1796.70728 -1796.89407 -0.05903 0.00351 0.12184 + Local -3820.30228 -4678.33590 -3922.73599 -285.80588 -369.75609 142.71708 + n-local -424.60663 -408.98656 -405.40186 3.38362 11.36584 4.39356 + augment 216.51052 213.44781 214.15371 0.00591 -2.51810 -0.68623 + Kinetic 7215.08789 7163.93274 7181.24867 4.05262 -41.93847 -11.50115 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 25.54400 3.77511 27.02326 5.93625 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2805( 1) --------------------------------------- +--------------------------------------- Iteration 2805( 2) --------------------------------------- +--------------------------------------- Iteration 2805( 3) --------------------------------------- +--------------------------------------- Iteration 2805( 4) --------------------------------------- +--------------------------------------- Iteration 2805( 5) --------------------------------------- +--------------------------------------- Iteration 2805( 6) --------------------------------------- +--------------------------------------- Iteration 2805( 7) --------------------------------------- +--------------------------------------- Iteration 2805( 8) --------------------------------------- +--------------------------------------- Iteration 2805( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2806( 3) --------------------------------------- +--------------------------------------- Iteration 2806( 4) --------------------------------------- +--------------------------------------- Iteration 2806( 5) --------------------------------------- +--------------------------------------- Iteration 2806( 6) --------------------------------------- +--------------------------------------- Iteration 2806( 7) --------------------------------------- +--------------------------------------- Iteration 2806( 8) --------------------------------------- +--------------------------------------- Iteration 2806( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.77483 -4429.09213 -4826.80731 201.80004 303.73301 -38.30455 + Hartree 3066.41272 3409.80517 3005.76547 117.01121 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= -555.22273254 eV + + energy without entropy= -555.22273254 energy(sigma->0) = -555.22273254 +--------------------------------------- Iteration 2809( 1) --------------------------------------- +--------------------------------------- Iteration 2809( 2) --------------------------------------- +--------------------------------------- Iteration 2809( 3) --------------------------------------- +--------------------------------------- Iteration 2809( 4) --------------------------------------- +--------------------------------------- Iteration 2809( 5) --------------------------------------- +--------------------------------------- Iteration 2809( 6) --------------------------------------- +--------------------------------------- Iteration 2809( 7) --------------------------------------- +--------------------------------------- Iteration 2809( 8) --------------------------------------- +--------------------------------------- Iteration 2809( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.13459 -4380.36516 -4867.15647 242.46844 324.56717 23.30558 + Hartree 3053.50566 3418.16134 3006.67939 139.00903 121.64900 -71.15911 + E(xc) -1797.13870 -1797.22154 -1796.97587 -0.11746 -0.17962 -0.00302 + Local -3802.67407 -4757.63770 -3871.91119 -379.10831 -423.77167 55.42547 + n-local -422.25472 -404.70633 -410.81750 5.06022 14.07158 7.96227 + augment 216.29015 213.23184 214.54832 -0.10834 -2.38938 -1.04943 + Kinetic 7214.08831 7162.71498 7188.20760 2.93594 -38.46993 -16.73047 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 30.45485 10.95024 19.34709 10.13952 -4.52286 -2.24871 + in kB 53.85748 19.36480 34.21409 17.93110 -7.99838 -3.97670 + external pressure = 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--------------------------------------- +--------------------------------------- Iteration 2810( 3) --------------------------------------- +--------------------------------------- Iteration 2810( 4) --------------------------------------- +--------------------------------------- Iteration 2810( 5) --------------------------------------- +--------------------------------------- Iteration 2810( 6) --------------------------------------- +--------------------------------------- Iteration 2810( 7) --------------------------------------- +--------------------------------------- Iteration 2810( 8) --------------------------------------- +--------------------------------------- Iteration 2810( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.73077 -4365.85147 -4877.24151 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Iteration 2812( 7) --------------------------------------- +--------------------------------------- Iteration 2812( 8) --------------------------------------- +--------------------------------------- Iteration 2812( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.27130 -4351.14125 -4886.62180 276.48479 309.46276 89.49473 + Hartree 3049.23565 3407.30881 3009.73871 164.30035 124.42495 -37.64977 + E(xc) -1797.06513 -1797.36432 -1796.89218 -0.11405 -0.09126 -0.01798 + Local -3778.29372 -4771.13852 -3858.22366 -437.65778 -414.18316 -40.48423 + n-local -423.50454 -400.72533 -412.29891 5.71981 11.78084 9.98394 + augment 216.38445 212.90080 214.63492 -0.17407 -2.12463 -1.36365 + Kinetic 7215.76499 7159.49878 7189.93692 2.30596 -35.61726 -22.07251 + Fock 0.00000 0.00000 0.00000 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Iteration 2815( 4) --------------------------------------- +--------------------------------------- Iteration 2815( 5) --------------------------------------- +--------------------------------------- Iteration 2815( 6) --------------------------------------- +--------------------------------------- Iteration 2815( 7) --------------------------------------- +--------------------------------------- Iteration 2815( 8) --------------------------------------- +--------------------------------------- Iteration 2815( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.49951 -4371.68254 -4869.73171 286.69828 281.79398 132.96317 + Hartree 3054.99835 3384.07708 3009.81129 180.88583 126.09511 -5.75721 + E(xc) -1796.79165 -1797.17154 -1796.75165 -0.08801 0.07006 0.09052 + Local 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Iteration 2816( 6) --------------------------------------- +--------------------------------------- Iteration 2816( 7) --------------------------------------- +--------------------------------------- Iteration 2816( 8) --------------------------------------- +--------------------------------------- Iteration 2816( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.49836 -4387.62876 -4857.64493 285.93247 280.01401 145.03121 + Hartree 3057.04254 3376.79300 3010.76256 182.85428 128.14398 4.53544 + E(xc) -1796.74882 -1797.07647 -1796.77272 -0.08692 0.08946 0.12745 + Local -3774.48308 -4703.82010 -3883.96231 -467.67542 -393.66358 -139.42385 + n-local -426.08047 -402.30502 -410.48922 5.37251 8.06482 8.73798 + augment 216.59583 212.96912 214.48735 -0.19895 -1.88000 -1.47516 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.31020278 eV + + energy without entropy= -555.31020278 energy(sigma->0) = -555.31020278 +--------------------------------------- Iteration 2817( 1) --------------------------------------- +--------------------------------------- Iteration 2817( 2) --------------------------------------- +--------------------------------------- Iteration 2817( 3) --------------------------------------- +--------------------------------------- Iteration 2817( 4) --------------------------------------- +--------------------------------------- Iteration 2817( 5) --------------------------------------- +--------------------------------------- Iteration 2817( 6) --------------------------------------- +--------------------------------------- Iteration 2817( 7) --------------------------------------- +--------------------------------------- Iteration 2817( 8) 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Iteration 2819( 3) --------------------------------------- +--------------------------------------- Iteration 2819( 4) --------------------------------------- +--------------------------------------- Iteration 2819( 5) --------------------------------------- +--------------------------------------- Iteration 2819( 6) --------------------------------------- +--------------------------------------- Iteration 2819( 7) --------------------------------------- +--------------------------------------- Iteration 2819( 8) --------------------------------------- +--------------------------------------- Iteration 2819( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.40307 -4445.21672 -4824.89351 283.00415 305.48054 177.50171 + Hartree 3055.43506 3357.10953 3023.95275 180.84044 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--------------------------------------- +--------------------------------------- Iteration 2820( 6) --------------------------------------- +--------------------------------------- Iteration 2820( 7) --------------------------------------- +--------------------------------------- Iteration 2820( 8) --------------------------------------- +--------------------------------------- Iteration 2820( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.43308 -4464.20183 -4819.54628 285.27137 319.96177 184.41578 + Hartree 3051.54357 3350.21387 3031.76359 179.10539 146.14888 35.75643 + E(xc) -1796.84738 -1796.77305 -1796.78483 -0.12137 -0.00010 0.15139 + Local -3791.28685 -4605.42241 -3940.84064 -463.32965 -450.74925 -211.52134 + n-local -421.72566 -407.25275 -408.28329 5.94797 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--------------------------------------- +--------------------------------------- Iteration 2821( 8) --------------------------------------- +--------------------------------------- Iteration 2821( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.32434 -4482.77873 -4816.54309 290.45542 334.56432 187.38913 + Hartree 3046.40397 3342.67189 3040.78000 177.62626 151.18428 38.43536 + E(xc) -1796.84322 -1796.68536 -1796.67358 -0.14807 -0.03559 0.13330 + Local -3795.30612 -4580.12638 -3953.98648 -466.16960 -469.84694 -217.19005 + n-local -420.18637 -408.18308 -409.38595 6.55033 10.83784 8.81625 + augment 215.96374 213.44653 214.25698 -0.32340 -2.01608 -1.39746 + Kinetic 7209.87903 7166.75618 7184.11933 0.76164 -34.15661 -23.18802 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 26.35951 11.87385 19.34002 8.75258 -9.46877 -7.00149 + in kB 46.61511 20.99815 34.20159 15.47838 -16.74493 -12.38169 + external pressure = 33.94 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.459035 -1.740447 -1.234504 + 4.73369 4.69116 3.06544 1.099421 0.864890 -1.582261 + 4.94224 8.36682 6.86625 0.153148 -0.584540 -1.333343 + -0.27072 1.60261 2.78727 -1.136284 -2.725479 -0.882329 + 2.63242 2.39719 9.69405 -0.360837 -2.057542 0.611446 + -3.33821 7.87694 9.40131 -0.493902 0.962523 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-554.92677840 eV + + energy without entropy= -554.92677840 energy(sigma->0) = -554.92677840 +--------------------------------------- Iteration 2822( 1) --------------------------------------- +--------------------------------------- Iteration 2822( 2) --------------------------------------- +--------------------------------------- Iteration 2822( 3) --------------------------------------- +--------------------------------------- Iteration 2822( 4) --------------------------------------- +--------------------------------------- Iteration 2822( 5) --------------------------------------- +--------------------------------------- Iteration 2822( 6) --------------------------------------- +--------------------------------------- Iteration 2822( 7) --------------------------------------- +--------------------------------------- Iteration 2822( 8) --------------------------------------- +--------------------------------------- Iteration 2822( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.33880 -4501.13988 -4814.10846 298.48719 347.76541 185.44705 + Hartree 3040.59356 3334.44957 3050.70375 176.79272 155.41939 38.34076 + E(xc) -1796.80911 -1796.58980 -1796.54123 -0.18595 -0.07157 0.11507 + Local -3798.42356 -4554.31265 -3967.63963 -472.11476 -486.75062 -215.23143 + n-local -418.75371 -408.99951 -410.53010 7.22944 11.64382 8.94514 + augment 215.77233 213.54964 214.33314 -0.37524 -2.03814 -1.36830 + Kinetic 7207.23124 7168.10670 7184.20976 -0.06765 -34.02065 -22.64970 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.04476 11.83689 17.20005 9.76575 -8.05237 -6.40141 + in kB 47.82693 20.93278 30.41719 17.27010 -14.24010 -11.32049 + external pressure = 33.06 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--------------------------------------- +--------------------------------------- Iteration 2823( 3) --------------------------------------- +--------------------------------------- Iteration 2823( 4) --------------------------------------- +--------------------------------------- Iteration 2823( 5) --------------------------------------- +--------------------------------------- Iteration 2823( 6) --------------------------------------- +--------------------------------------- Iteration 2823( 7) --------------------------------------- +--------------------------------------- Iteration 2823( 8) --------------------------------------- +--------------------------------------- Iteration 2823( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.69243 -4519.39022 -4810.30829 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Iteration 2825( 7) --------------------------------------- +--------------------------------------- Iteration 2825( 8) --------------------------------------- +--------------------------------------- Iteration 2825( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.49668 -4555.04275 -4793.94046 327.95282 367.77654 148.28566 + Hartree 3023.74623 3307.15849 3083.50011 180.39449 161.00742 22.49684 + E(xc) -1796.58106 -1796.36113 -1796.26104 -0.29996 -0.15130 0.10056 + Local -3797.48731 -4475.83982 -4022.57854 -501.33266 -511.68958 -163.93195 + n-local -416.59494 -410.72136 -412.65768 9.16682 13.10521 7.88747 + augment 215.22931 213.86561 214.57854 -0.52604 -2.03700 -1.18466 + Kinetic 7198.45455 7172.18798 7185.50713 -2.16786 -32.74387 -19.90729 + Fock 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 2827( 2) --------------------------------------- +--------------------------------------- Iteration 2827( 3) --------------------------------------- +--------------------------------------- Iteration 2827( 4) --------------------------------------- +--------------------------------------- Iteration 2827( 5) --------------------------------------- +--------------------------------------- Iteration 2827( 6) --------------------------------------- +--------------------------------------- Iteration 2827( 7) --------------------------------------- +--------------------------------------- Iteration 2827( 8) --------------------------------------- +--------------------------------------- Iteration 2827( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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drift: 0.026846 0.102033 0.157160 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.80209292 eV + + energy without entropy= -554.80209292 energy(sigma->0) = -554.80209292 +--------------------------------------- Iteration 2830( 1) --------------------------------------- +--------------------------------------- Iteration 2830( 2) --------------------------------------- +--------------------------------------- Iteration 2830( 3) --------------------------------------- +--------------------------------------- Iteration 2830( 4) --------------------------------------- +--------------------------------------- Iteration 2830( 5) --------------------------------------- +--------------------------------------- Iteration 2830( 6) --------------------------------------- +--------------------------------------- Iteration 2830( 7) --------------------------------------- +--------------------------------------- Iteration 2830( 8) --------------------------------------- +--------------------------------------- Iteration 2830( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.82390 -4619.41538 -4745.12037 318.50525 332.55182 32.41333 + Hartree 2998.56296 3269.43012 3120.85930 195.81311 149.96832 -35.14992 + E(xc) -1795.78480 -1795.96355 -1795.73775 -0.22005 -0.13174 0.18573 + Local -3759.57613 -4378.76745 -4107.05719 -510.59900 -468.05955 3.34220 + n-local -416.49442 -410.74617 -412.53275 7.04650 11.62721 4.10794 + augment 214.51794 214.25071 214.68021 -0.40958 -1.81707 -0.66009 + Kinetic 7184.87295 7178.28712 7185.11885 -0.98316 -30.54028 -12.98977 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2835( 8) --------------------------------------- +--------------------------------------- Iteration 2835( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.27694 -4677.88516 -4718.60814 301.38910 293.27070 1.76881 + Hartree 2973.78800 3239.92700 3155.52691 199.24977 132.41909 -69.96676 + E(xc) -1794.68590 -1794.80960 -1794.60493 -0.30177 -0.03201 0.13734 + Local -3737.23506 -4293.12838 -4169.53716 -500.35817 -412.73644 70.16553 + n-local -415.69552 -414.41401 -415.37544 7.11539 9.79899 4.58567 + augment 214.35789 214.44973 214.86804 -0.22581 -1.84049 -0.63329 + Kinetic 7176.47244 7174.03806 7182.31622 2.61838 -31.60048 -12.87995 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.49772 4.95045 11.35830 9.48689 -10.72064 -6.82262 + in kB 25.63829 8.75455 20.08644 16.77696 -18.95877 -12.06538 + external pressure = 18.16 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -2.749798 -0.881603 0.298080 + 4.56522 4.81483 3.06031 -0.422560 -2.351930 -0.586004 + -4.77008 8.36796 6.80444 0.178286 -0.143927 2.132940 + -0.38072 1.66111 2.79776 1.470102 -0.112724 0.649203 + 2.62349 2.31189 9.80140 -0.251627 0.645649 0.201459 + -3.51072 7.93118 9.40687 0.801147 -1.614567 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--------------------------------------- +--------------------------------------- Iteration 2837( 3) --------------------------------------- +--------------------------------------- Iteration 2837( 4) --------------------------------------- +--------------------------------------- Iteration 2837( 5) --------------------------------------- +--------------------------------------- Iteration 2837( 6) --------------------------------------- +--------------------------------------- Iteration 2837( 7) --------------------------------------- +--------------------------------------- Iteration 2837( 8) --------------------------------------- +--------------------------------------- Iteration 2837( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.76980 -4707.29489 -4685.57787 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+--------------------------------------- Iteration 2838( 5) --------------------------------------- +--------------------------------------- Iteration 2838( 6) --------------------------------------- +--------------------------------------- Iteration 2838( 7) --------------------------------------- +--------------------------------------- Iteration 2838( 8) --------------------------------------- +--------------------------------------- Iteration 2838( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.51803 -4720.79220 -4663.03973 300.26670 301.82142 51.11602 + Hartree 2957.89027 3218.04315 3202.34842 190.29848 130.59306 -58.67616 + E(xc) -1794.09436 -1794.20072 -1794.13093 -0.43388 0.00117 0.01649 + Local -3711.64455 -4227.78291 -4271.13272 -489.23822 -417.65958 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Iteration 2839( 7) --------------------------------------- +--------------------------------------- Iteration 2839( 8) --------------------------------------- +--------------------------------------- Iteration 2839( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.09225 -4733.29923 -4638.37985 293.86893 307.02908 69.26618 + Hartree 2955.36415 3210.49108 3218.48486 186.81437 130.86239 -50.98144 + E(xc) -1793.94007 -1794.09760 -1794.06488 -0.43026 0.01062 0.00017 + Local -3702.82839 -4207.40171 -4310.74759 -479.63455 -422.32350 -9.10837 + n-local -418.70631 -417.27805 -414.24528 8.72828 10.80321 8.73453 + augment 214.75917 214.51485 214.78347 -0.19708 -2.11314 -1.07540 + Kinetic 7176.35857 7168.79319 7179.23709 4.70546 -35.04886 -17.83701 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.34405310 eV + + energy without entropy= -554.34405310 energy(sigma->0) = -554.34405310 +--------------------------------------- Iteration 2840( 1) --------------------------------------- +--------------------------------------- Iteration 2840( 2) --------------------------------------- +--------------------------------------- Iteration 2840( 3) --------------------------------------- +--------------------------------------- Iteration 2840( 4) --------------------------------------- +--------------------------------------- Iteration 2840( 5) --------------------------------------- +--------------------------------------- Iteration 2840( 6) --------------------------------------- +--------------------------------------- Iteration 2840( 7) --------------------------------------- +--------------------------------------- Iteration 2840( 8) --------------------------------------- +--------------------------------------- Iteration 2840( 9) 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Iteration 2842( 4) --------------------------------------- +--------------------------------------- Iteration 2842( 5) --------------------------------------- +--------------------------------------- Iteration 2842( 6) --------------------------------------- +--------------------------------------- Iteration 2842( 7) --------------------------------------- +--------------------------------------- Iteration 2842( 8) --------------------------------------- +--------------------------------------- Iteration 2842( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.09175 -4760.39748 -4574.36752 261.34039 310.46612 104.78098 + Hartree 2964.04104 3189.76025 3250.29068 180.79528 123.58089 -26.03189 + E(xc) -1793.39465 -1793.84369 -1793.82179 -0.32234 0.00506 0.09347 + Local 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Iteration 2843( 6) --------------------------------------- +--------------------------------------- Iteration 2843( 7) --------------------------------------- +--------------------------------------- Iteration 2843( 8) --------------------------------------- +--------------------------------------- Iteration 2843( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.31877 -4762.76879 -4564.88806 250.49982 303.46185 110.36510 + Hartree 2973.18845 3185.70753 3252.37012 181.47365 116.68628 -18.94603 + E(xc) -1793.25141 -1793.82442 -1793.77517 -0.27634 -0.00773 0.14928 + Local -3707.36625 -4151.97175 -4411.95193 -434.35461 -400.92063 -81.41739 + n-local -424.30376 -416.00519 -411.29294 5.12606 11.80676 7.54788 + augment 215.09473 214.21896 214.44898 0.02058 -2.39580 -1.18266 + 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Iteration 2846( 3) --------------------------------------- +--------------------------------------- Iteration 2846( 4) --------------------------------------- +--------------------------------------- Iteration 2846( 5) --------------------------------------- +--------------------------------------- Iteration 2846( 6) --------------------------------------- +--------------------------------------- Iteration 2846( 7) --------------------------------------- +--------------------------------------- Iteration 2846( 8) --------------------------------------- +--------------------------------------- Iteration 2846( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.96494 -4737.39081 -4598.79185 230.79252 251.95876 122.93780 + Hartree 3011.97519 3188.53152 3233.62791 191.31000 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--------------------------------------- +--------------------------------------- Iteration 2848( 8) --------------------------------------- +--------------------------------------- Iteration 2848( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.41302 -4697.24931 -4665.08723 231.59760 203.94112 135.91204 + Hartree 3041.27907 3201.14960 3211.09472 196.81655 63.14484 11.24320 + E(xc) -1793.30260 -1794.46868 -1793.85686 -0.07053 0.00294 0.36585 + Local -3854.61073 -4228.27901 -4276.43816 -435.11250 -249.54555 -139.66114 + n-local -426.30941 -408.92130 -416.98953 1.09402 9.44479 4.84067 + augment 215.17374 213.78694 214.92684 0.35203 -2.17424 -1.04656 + Kinetic 7178.90609 7163.26950 7181.52109 10.95299 -37.74417 -20.45611 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2850( 3) --------------------------------------- +--------------------------------------- Iteration 2850( 4) --------------------------------------- +--------------------------------------- Iteration 2850( 5) --------------------------------------- +--------------------------------------- Iteration 2850( 6) --------------------------------------- +--------------------------------------- Iteration 2850( 7) --------------------------------------- +--------------------------------------- Iteration 2850( 8) --------------------------------------- +--------------------------------------- Iteration 2850( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4857.73610 -4658.35812 -4738.31386 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Iteration 2852( 7) --------------------------------------- +--------------------------------------- Iteration 2852( 8) --------------------------------------- +--------------------------------------- Iteration 2852( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4798.63002 -4636.90821 -4793.13125 264.88957 143.88630 173.98584 + Hartree 3099.17153 3227.06906 3173.92062 180.17337 45.13968 32.19106 + E(xc) -1794.19146 -1795.41402 -1794.58743 -0.26232 0.06646 0.29623 + Local -4023.40420 -4310.49629 -4123.44299 -446.62147 -178.73741 -197.52746 + n-local -422.30703 -405.88066 -421.82941 5.54731 6.29753 6.51905 + augment 214.90184 213.80512 215.39614 0.15426 -1.63950 -1.16062 + Kinetic 7177.01217 7166.15296 7191.40889 9.48372 -31.17661 -20.64329 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.73331702 eV + + energy without entropy= -554.73331702 energy(sigma->0) = -554.73331702 +--------------------------------------- Iteration 2853( 1) --------------------------------------- +--------------------------------------- Iteration 2853( 2) --------------------------------------- +--------------------------------------- Iteration 2853( 3) --------------------------------------- +--------------------------------------- Iteration 2853( 4) --------------------------------------- +--------------------------------------- Iteration 2853( 5) --------------------------------------- +--------------------------------------- Iteration 2853( 6) --------------------------------------- +--------------------------------------- Iteration 2853( 7) --------------------------------------- +--------------------------------------- Iteration 2853( 8) --------------------------------------- +--------------------------------------- Iteration 2853( 9) --------------------------------------- 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2854( 2) --------------------------------------- +--------------------------------------- Iteration 2854( 3) --------------------------------------- +--------------------------------------- Iteration 2854( 4) --------------------------------------- +--------------------------------------- Iteration 2854( 5) --------------------------------------- +--------------------------------------- Iteration 2854( 6) --------------------------------------- +--------------------------------------- Iteration 2854( 7) --------------------------------------- +--------------------------------------- Iteration 2854( 8) --------------------------------------- +--------------------------------------- Iteration 2854( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4751.58423 -4634.19683 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--------------------------------------- +--------------------------------------- Iteration 2855( 5) --------------------------------------- +--------------------------------------- Iteration 2855( 6) --------------------------------------- +--------------------------------------- Iteration 2855( 7) --------------------------------------- +--------------------------------------- Iteration 2855( 8) --------------------------------------- +--------------------------------------- Iteration 2855( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4734.79482 -4638.46581 -4818.52136 285.71883 152.92195 181.64070 + Hartree 3134.37040 3241.57847 3156.05147 157.20066 51.62047 34.05554 + E(xc) -1795.19454 -1796.22030 -1795.70275 -0.48934 0.01066 0.18986 + Local -4119.74392 -4323.89182 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Iteration 2856( 6) --------------------------------------- +--------------------------------------- Iteration 2856( 7) --------------------------------------- +--------------------------------------- Iteration 2856( 8) --------------------------------------- +--------------------------------------- Iteration 2856( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4722.94920 -4645.59186 -4815.19743 283.87221 161.10971 174.36229 + Hartree 3142.22931 3247.30860 3148.65182 151.97687 54.58386 29.66050 + E(xc) -1795.49915 -1796.42480 -1796.07161 -0.52430 -0.01471 0.16396 + Local -4139.26421 -4323.73569 -4077.53800 -431.45163 -207.09996 -194.73442 + n-local -418.72408 -409.31923 -417.00894 10.85780 7.59565 8.44188 + augment 214.68223 214.26200 215.36544 -0.20191 -1.53589 -1.32404 + 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2858( 1) --------------------------------------- +--------------------------------------- Iteration 2858( 2) --------------------------------------- +--------------------------------------- Iteration 2858( 3) --------------------------------------- +--------------------------------------- Iteration 2858( 4) --------------------------------------- +--------------------------------------- Iteration 2858( 5) --------------------------------------- +--------------------------------------- Iteration 2858( 6) --------------------------------------- +--------------------------------------- Iteration 2858( 7) --------------------------------------- +--------------------------------------- Iteration 2858( 8) --------------------------------------- +--------------------------------------- Iteration 2858( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2860( 5) --------------------------------------- +--------------------------------------- Iteration 2860( 6) --------------------------------------- +--------------------------------------- Iteration 2860( 7) --------------------------------------- +--------------------------------------- Iteration 2860( 8) --------------------------------------- +--------------------------------------- Iteration 2860( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4720.16405 -4671.78032 -4791.57364 218.50816 189.18339 106.12318 + Hartree 3152.04271 3276.85276 3103.38762 139.28234 65.41104 -6.10116 + E(xc) -1796.11731 -1796.67072 -1797.00352 -0.40317 0.00743 0.17991 + Local -4153.39267 -4335.38390 -4047.17172 -357.89733 -244.10166 -92.96538 + n-local -418.54002 -416.60283 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--------------------------------------- +--------------------------------------- Iteration 2861( 8) --------------------------------------- +--------------------------------------- Iteration 2861( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4728.21919 -4667.94827 -4790.72824 194.26632 195.27298 86.53520 + Hartree 3149.85939 3286.41054 3091.09300 135.55807 69.10658 -15.81538 + E(xc) -1796.21245 -1796.72624 -1797.16822 -0.34513 0.05177 0.20257 + Local -4143.90739 -4350.39043 -4033.57750 -331.77194 -253.40715 -64.43759 + n-local -418.57508 -417.22533 -408.87998 6.19415 7.96481 6.00754 + augment 214.74691 215.00726 215.04732 -0.08384 -1.78004 -1.12681 + Kinetic 7180.50773 7184.75756 7195.62923 5.20020 -34.05242 -19.23805 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2863( 2) --------------------------------------- +--------------------------------------- Iteration 2863( 3) --------------------------------------- +--------------------------------------- Iteration 2863( 4) --------------------------------------- +--------------------------------------- Iteration 2863( 5) --------------------------------------- +--------------------------------------- Iteration 2863( 6) --------------------------------------- +--------------------------------------- Iteration 2863( 7) --------------------------------------- +--------------------------------------- Iteration 2863( 8) --------------------------------------- +--------------------------------------- Iteration 2863( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4749.93765 -4641.31873 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+--------------------------------------- Iteration 2864( 5) --------------------------------------- +--------------------------------------- Iteration 2864( 6) --------------------------------------- +--------------------------------------- Iteration 2864( 7) --------------------------------------- +--------------------------------------- Iteration 2864( 8) --------------------------------------- +--------------------------------------- Iteration 2864( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4761.76794 -4620.94304 -4817.62618 141.86550 229.66448 44.15804 + Hartree 3130.77464 3314.09957 3065.41635 123.72842 88.60390 -35.93308 + E(xc) -1796.45687 -1796.97074 -1797.37704 -0.22135 0.20401 0.22077 + Local -4092.50280 -4425.40169 -3980.15889 -271.00304 -304.94864 -3.68652 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2865( 7) --------------------------------------- +--------------------------------------- Iteration 2865( 8) --------------------------------------- +--------------------------------------- Iteration 2865( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4773.36114 -4598.60209 -4835.49087 138.05945 250.42084 36.11385 + Hartree 3120.68701 3319.98918 3062.13095 121.24697 98.31823 -38.91394 + E(xc) -1796.49061 -1797.01210 -1797.29170 -0.21293 0.23165 0.20894 + Local -4070.54743 -4452.19531 -3961.05771 -264.66484 -334.02688 6.91930 + n-local -416.84970 -412.63827 -409.05167 2.89853 7.10352 4.34903 + augment 214.43560 214.34968 214.94535 -0.03239 -2.02366 -0.84909 + Kinetic 7182.67368 7183.22150 7199.13224 4.09024 -40.46899 -15.29609 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2867( 3) --------------------------------------- +--------------------------------------- Iteration 2867( 4) --------------------------------------- +--------------------------------------- Iteration 2867( 5) --------------------------------------- +--------------------------------------- Iteration 2867( 6) --------------------------------------- +--------------------------------------- Iteration 2867( 7) --------------------------------------- +--------------------------------------- Iteration 2867( 8) --------------------------------------- +--------------------------------------- Iteration 2867( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4796.04671 -4556.63206 -4873.40088 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Iteration 2869( 7) --------------------------------------- +--------------------------------------- Iteration 2869( 8) --------------------------------------- +--------------------------------------- Iteration 2869( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4821.51993 -4526.23401 -4899.15590 203.85746 373.62870 11.86067 + Hartree 3082.34807 3317.61444 3065.63714 132.13787 146.62465 -41.92111 + E(xc) -1796.24809 -1796.72243 -1796.58019 -0.40917 0.09961 0.15831 + Local -3983.53720 -4513.32134 -3911.43567 -334.54490 -497.45858 32.32901 + n-local -415.11545 -407.34105 -415.50158 7.60275 12.21473 3.70113 + augment 214.22082 213.57424 215.28746 -0.38682 -2.54893 -0.70066 + Kinetic 7182.18503 7172.89376 7203.85056 -0.45640 -46.06101 -11.81361 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 2871( 3) --------------------------------------- +--------------------------------------- Iteration 2871( 4) --------------------------------------- +--------------------------------------- Iteration 2871( 5) --------------------------------------- +--------------------------------------- Iteration 2871( 6) --------------------------------------- +--------------------------------------- Iteration 2871( 7) --------------------------------------- +--------------------------------------- Iteration 2871( 8) --------------------------------------- +--------------------------------------- Iteration 2871( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4853.68352 -4508.24070 -4902.12905 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+--------------------------------------- Iteration 2872( 5) --------------------------------------- +--------------------------------------- Iteration 2872( 6) --------------------------------------- +--------------------------------------- Iteration 2872( 7) --------------------------------------- +--------------------------------------- Iteration 2872( 8) --------------------------------------- +--------------------------------------- Iteration 2872( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.76582 -4504.15931 -4894.86370 284.81460 442.61522 -14.70727 + Hartree 3064.28633 3307.35772 3071.60704 166.73697 174.63840 -50.10821 + E(xc) -1796.01547 -1796.47399 -1796.37701 -0.53799 -0.10135 0.13945 + Local -3919.02399 -4519.50285 -3923.28725 -445.58307 -590.97943 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Iteration 2873( 7) --------------------------------------- +--------------------------------------- Iteration 2873( 8) --------------------------------------- +--------------------------------------- Iteration 2873( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.22148 -4503.79549 -4882.94946 304.15394 445.79772 -25.02860 + Hartree 3057.07017 3306.34575 3074.09632 181.53415 178.65957 -55.51107 + E(xc) -1795.94256 -1796.38511 -1796.33663 -0.52327 -0.11919 0.13483 + Local -3894.67815 -4518.13702 -3936.83165 -479.69578 -598.81101 81.25393 + n-local -417.30007 -406.46664 -414.50046 10.96411 16.74836 3.05793 + augment 214.48212 213.34307 215.22154 -0.59743 -2.66828 -0.70373 + Kinetic 7184.78647 7166.24453 7203.05557 -2.28822 -44.39089 -11.49324 + Fock 0.00000 0.00000 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+--------------------------------------- Iteration 2874( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.17154 -4506.80867 -4867.72436 317.23904 437.19424 -34.54359 + Hartree 3047.99881 3307.14286 3077.29722 196.60444 179.73371 -61.69825 + E(xc) -1795.84909 -1796.25531 -1796.26016 -0.47879 -0.09598 0.12873 + Local -3868.57598 -4516.05516 -3953.93318 -508.56220 -592.97731 96.95752 + n-local -418.04410 -407.23874 -413.99437 10.38578 15.94119 3.04506 + augment 214.60858 213.41942 215.22407 -0.56051 -2.55403 -0.72915 + Kinetic 7185.23750 7165.40122 7201.78433 -1.93074 -42.63318 -11.88927 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.97701 16.37843 19.16635 12.69702 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1) --------------------------------------- +--------------------------------------- Iteration 2875( 2) --------------------------------------- +--------------------------------------- Iteration 2875( 3) --------------------------------------- +--------------------------------------- Iteration 2875( 4) --------------------------------------- +--------------------------------------- Iteration 2875( 5) --------------------------------------- +--------------------------------------- Iteration 2875( 6) --------------------------------------- +--------------------------------------- Iteration 2875( 7) --------------------------------------- +--------------------------------------- Iteration 2875( 8) --------------------------------------- +--------------------------------------- Iteration 2875( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 2877( 5) --------------------------------------- +--------------------------------------- Iteration 2877( 6) --------------------------------------- +--------------------------------------- Iteration 2877( 7) --------------------------------------- +--------------------------------------- Iteration 2877( 8) --------------------------------------- +--------------------------------------- Iteration 2877( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.86304 -4523.44516 -4812.43793 324.12665 364.22651 -44.90067 + Hartree 3010.26987 3319.13627 3098.59852 234.79176 174.15766 -76.51529 + E(xc) -1795.70970 -1795.91397 -1795.98812 -0.24651 0.16128 0.09543 + Local -3784.69851 -4515.36382 -4026.02342 -558.12148 -523.69820 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Iteration 2878( 7) --------------------------------------- +--------------------------------------- Iteration 2878( 8) --------------------------------------- +--------------------------------------- Iteration 2878( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.04242 -4528.13245 -4791.90174 321.44181 337.93156 -38.68149 + Hartree 2995.07938 3323.56155 3111.97207 243.56584 173.87071 -77.43967 + E(xc) -1795.74738 -1795.88347 -1795.92870 -0.17040 0.26605 0.07514 + Local -3754.49749 -4516.71947 -4058.81007 -565.71472 -500.34219 118.84768 + n-local -418.14353 -411.29408 -414.81791 5.03817 6.99364 4.42780 + augment 214.94180 213.86404 215.32065 -0.27972 -1.75518 -0.88888 + Kinetic 7185.90486 7165.63323 7196.52986 0.50035 -33.34405 -13.84753 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.29636095 eV + + energy without entropy= -555.29636095 energy(sigma->0) = -555.29636095 +--------------------------------------- Iteration 2879( 1) --------------------------------------- +--------------------------------------- Iteration 2879( 2) --------------------------------------- +--------------------------------------- Iteration 2879( 3) --------------------------------------- +--------------------------------------- Iteration 2879( 4) --------------------------------------- +--------------------------------------- Iteration 2879( 5) --------------------------------------- +--------------------------------------- Iteration 2879( 6) --------------------------------------- +--------------------------------------- Iteration 2879( 7) --------------------------------------- +--------------------------------------- Iteration 2879( 8) --------------------------------------- +--------------------------------------- Iteration 2879( 9) 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Iteration 2881( 4) --------------------------------------- +--------------------------------------- Iteration 2881( 5) --------------------------------------- +--------------------------------------- Iteration 2881( 6) --------------------------------------- +--------------------------------------- Iteration 2881( 7) --------------------------------------- +--------------------------------------- Iteration 2881( 8) --------------------------------------- +--------------------------------------- Iteration 2881( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.70172 -4541.31073 -4723.82382 329.01210 305.94447 4.37746 + Hartree 2950.08643 3322.06615 3167.37331 260.22959 191.10428 -65.20411 + E(xc) -1795.61936 -1795.69261 -1795.56349 -0.07337 0.49184 -0.01528 + Local 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Iteration 2882( 6) --------------------------------------- +--------------------------------------- Iteration 2882( 7) --------------------------------------- +--------------------------------------- Iteration 2882( 8) --------------------------------------- +--------------------------------------- Iteration 2882( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.15996 -4547.06123 -4699.15990 341.29359 316.09253 20.45476 + Hartree 2938.81168 3315.62322 3187.61760 264.51632 202.65491 -57.76713 + E(xc) -1795.44688 -1795.56390 -1795.37063 -0.09854 0.52287 -0.04000 + Local -3628.37754 -4493.45638 -4223.97339 -607.78231 -513.19995 43.58821 + n-local -419.00156 -411.40004 -416.37647 3.64772 0.79430 7.32585 + augment 215.09023 214.04804 215.16729 -0.19253 -1.25465 -1.08598 + 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--------------------------------------- +--------------------------------------- Iteration 2883( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.33192 -4554.06189 -4674.07517 358.92570 335.72759 33.66969 + Hartree 2930.99316 3307.20011 3206.77257 269.44602 215.64766 -50.05739 + E(xc) -1795.25070 -1795.43465 -1795.18463 -0.14998 0.52764 -0.05286 + Local -3604.23474 -4478.02943 -4267.30435 -629.17061 -545.14322 23.04134 + n-local -419.84980 -410.75245 -416.17179 4.68579 0.85362 7.73369 + augment 215.10652 214.01394 215.01396 -0.23157 -1.27290 -1.10026 + Kinetic 7185.54447 7168.58049 7187.22014 1.08656 -28.40824 -15.72730 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 2884( 1) --------------------------------------- +--------------------------------------- Iteration 2884( 2) --------------------------------------- +--------------------------------------- Iteration 2884( 3) --------------------------------------- +--------------------------------------- Iteration 2884( 4) --------------------------------------- +--------------------------------------- Iteration 2884( 5) --------------------------------------- +--------------------------------------- Iteration 2884( 6) --------------------------------------- +--------------------------------------- Iteration 2884( 7) --------------------------------------- +--------------------------------------- Iteration 2884( 8) --------------------------------------- +--------------------------------------- Iteration 2884( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2886( 6) --------------------------------------- +--------------------------------------- Iteration 2886( 7) --------------------------------------- +--------------------------------------- Iteration 2886( 8) --------------------------------------- +--------------------------------------- Iteration 2886( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.28609 -4585.81584 -4605.03903 430.10429 427.38731 45.26414 + Hartree 2927.91209 3279.78620 3244.32866 294.46352 251.30941 -33.86287 + E(xc) -1794.69302 -1795.05663 -1794.79779 -0.34576 0.38096 -0.01189 + Local -3569.79615 -4418.40852 -4370.39163 -721.11685 -666.38451 -6.00415 + n-local -422.63284 -409.64438 -413.33147 8.57717 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--------------------------------------- +--------------------------------------- Iteration 2887( 8) --------------------------------------- +--------------------------------------- Iteration 2887( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.40965 -4600.40847 -4587.15890 453.17646 458.85896 40.50186 + Hartree 2931.38776 3272.77653 3247.23800 306.65352 258.77728 -32.44968 + E(xc) -1794.52973 -1794.89041 -1794.72703 -0.37835 0.29228 0.01599 + Local -3569.34522 -4397.18203 -4389.64096 -755.80949 -702.62548 -3.63879 + n-local -423.50399 -410.35571 -411.84542 9.45134 7.13644 6.06223 + augment 215.12462 213.77739 214.23132 -0.39040 -1.79517 -0.91798 + Kinetic 7187.83782 7169.10765 7178.90517 0.54070 -33.80444 -14.20718 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.33443 9.59777 13.77498 13.24377 -13.16012 -4.63354 + in kB 16.50735 16.97304 24.36018 23.42077 -23.27283 -8.19412 + external pressure = 19.28 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.940041 -0.958703 0.829521 + 4.53876 4.77507 3.22096 0.697021 -1.608019 0.617088 + -4.68631 8.27603 6.83221 -0.888230 -1.767315 -1.173129 + -0.16600 1.76691 2.85453 -1.668135 -1.307921 -0.701952 + 2.64659 2.39798 9.73205 1.443814 -3.647100 -0.436194 + -3.45784 7.89986 9.55142 3.238190 -1.007211 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--------------------------------------- +--------------------------------------- Iteration 2889( 3) --------------------------------------- +--------------------------------------- Iteration 2889( 4) --------------------------------------- +--------------------------------------- Iteration 2889( 5) --------------------------------------- +--------------------------------------- Iteration 2889( 6) --------------------------------------- +--------------------------------------- Iteration 2889( 7) --------------------------------------- +--------------------------------------- Iteration 2889( 8) --------------------------------------- +--------------------------------------- Iteration 2889( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5095.84759 -4627.74356 -4563.63112 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1) --------------------------------------- +--------------------------------------- Iteration 2893( 2) --------------------------------------- +--------------------------------------- Iteration 2893( 3) --------------------------------------- +--------------------------------------- Iteration 2893( 4) --------------------------------------- +--------------------------------------- Iteration 2893( 5) --------------------------------------- +--------------------------------------- Iteration 2893( 6) --------------------------------------- +--------------------------------------- Iteration 2893( 7) --------------------------------------- +--------------------------------------- Iteration 2893( 8) --------------------------------------- +--------------------------------------- Iteration 2893( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2894( 3) --------------------------------------- +--------------------------------------- Iteration 2894( 4) --------------------------------------- +--------------------------------------- Iteration 2894( 5) --------------------------------------- +--------------------------------------- Iteration 2894( 6) --------------------------------------- +--------------------------------------- Iteration 2894( 7) --------------------------------------- +--------------------------------------- Iteration 2894( 8) --------------------------------------- +--------------------------------------- Iteration 2894( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5089.33800 -4580.72276 -4599.86166 506.36451 484.64914 7.93243 + Hartree 2947.52556 3298.01955 3211.29834 361.63132 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--------------------------------------- +--------------------------------------- Iteration 2898( 3) --------------------------------------- +--------------------------------------- Iteration 2898( 4) --------------------------------------- +--------------------------------------- Iteration 2898( 5) --------------------------------------- +--------------------------------------- Iteration 2898( 6) --------------------------------------- +--------------------------------------- Iteration 2898( 7) --------------------------------------- +--------------------------------------- Iteration 2898( 8) --------------------------------------- +--------------------------------------- Iteration 2898( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5114.43470 -4437.04213 -4692.72929 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7) --------------------------------------- +--------------------------------------- Iteration 2900( 8) --------------------------------------- +--------------------------------------- Iteration 2900( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5125.97861 -4392.01836 -4719.84336 516.62481 341.23807 -32.27146 + Hartree 2932.13547 3337.14760 3205.73099 328.86703 195.98738 -52.19550 + E(xc) -1797.00059 -1797.44170 -1796.79795 -0.30814 0.21658 -0.03160 + Local -3542.74554 -4655.09092 -4227.38638 -838.43469 -526.48527 82.77653 + n-local -421.67130 -398.37275 -416.62611 11.12825 5.19611 3.05597 + augment 215.87785 212.96306 215.24177 -0.68410 -1.53043 -0.31404 + Kinetic 7205.90983 7162.43533 7195.87436 -4.10143 -29.86017 -5.25321 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2902( 3) --------------------------------------- +--------------------------------------- Iteration 2902( 4) --------------------------------------- +--------------------------------------- Iteration 2902( 5) --------------------------------------- +--------------------------------------- Iteration 2902( 6) --------------------------------------- +--------------------------------------- Iteration 2902( 7) --------------------------------------- +--------------------------------------- Iteration 2902( 8) --------------------------------------- +--------------------------------------- Iteration 2902( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.53184 -4383.17595 -4726.95848 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2906( 1) --------------------------------------- +--------------------------------------- Iteration 2906( 2) --------------------------------------- +--------------------------------------- Iteration 2906( 3) --------------------------------------- +--------------------------------------- Iteration 2906( 4) --------------------------------------- +--------------------------------------- Iteration 2906( 5) --------------------------------------- +--------------------------------------- Iteration 2906( 6) --------------------------------------- +--------------------------------------- Iteration 2906( 7) --------------------------------------- +--------------------------------------- Iteration 2906( 8) --------------------------------------- +--------------------------------------- Iteration 2906( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 2911( 2) --------------------------------------- +--------------------------------------- Iteration 2911( 3) --------------------------------------- +--------------------------------------- Iteration 2911( 4) --------------------------------------- +--------------------------------------- Iteration 2911( 5) --------------------------------------- +--------------------------------------- Iteration 2911( 6) --------------------------------------- +--------------------------------------- Iteration 2911( 7) --------------------------------------- +--------------------------------------- Iteration 2911( 8) --------------------------------------- +--------------------------------------- Iteration 2911( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2912( 3) --------------------------------------- +--------------------------------------- Iteration 2912( 4) --------------------------------------- +--------------------------------------- Iteration 2912( 5) --------------------------------------- +--------------------------------------- Iteration 2912( 6) --------------------------------------- +--------------------------------------- Iteration 2912( 7) --------------------------------------- +--------------------------------------- Iteration 2912( 8) --------------------------------------- +--------------------------------------- Iteration 2912( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.66259 -4476.93091 -4770.89769 325.56702 392.87130 -184.14663 + Hartree 2981.51975 3369.98591 3062.61724 204.57576 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--------------------------------------- +--------------------------------------- Iteration 2913( 6) --------------------------------------- +--------------------------------------- Iteration 2913( 7) --------------------------------------- +--------------------------------------- Iteration 2913( 8) --------------------------------------- +--------------------------------------- Iteration 2913( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.99976 -4441.62693 -4790.78504 330.57184 393.08613 -191.27528 + Hartree 2976.49216 3379.43982 3059.40346 204.04521 171.40859 -166.98370 + E(xc) -1795.89000 -1795.70426 -1796.08903 0.05448 -0.13791 -0.10725 + Local -3644.00108 -4665.34825 -3997.59529 -530.57450 -545.49596 356.93785 + n-local -417.90180 -407.86809 -404.56481 5.07749 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--------------------------------------- +--------------------------------------- Iteration 2914( 8) --------------------------------------- +--------------------------------------- Iteration 2914( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5084.60099 -4398.66747 -4813.20637 341.00967 390.81366 -197.96415 + Hartree 2971.80352 3391.34377 3055.60033 207.02261 172.99928 -172.83759 + E(xc) -1795.82655 -1795.83702 -1796.03391 0.04071 -0.11440 -0.13708 + Local -3623.06425 -4716.66094 -3973.55924 -543.60839 -545.12221 369.86075 + n-local -419.38670 -404.88367 -406.33599 5.62718 12.59205 3.04067 + augment 214.86668 212.75252 213.71340 -0.52798 -2.21656 -0.37694 + Kinetic 7199.57664 7165.09018 7185.69840 -6.39589 -39.22518 -7.27547 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2916( 3) --------------------------------------- +--------------------------------------- Iteration 2916( 4) --------------------------------------- +--------------------------------------- Iteration 2916( 5) --------------------------------------- +--------------------------------------- Iteration 2916( 6) --------------------------------------- +--------------------------------------- Iteration 2916( 7) --------------------------------------- +--------------------------------------- Iteration 2916( 8) --------------------------------------- +--------------------------------------- Iteration 2916( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5117.22217 -4309.61600 -4860.05567 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Iteration 2918( 7) --------------------------------------- +--------------------------------------- Iteration 2918( 8) --------------------------------------- +--------------------------------------- Iteration 2918( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.23965 -4245.30537 -4897.85474 398.96428 365.20521 -222.92897 + Hartree 2970.39296 3441.71831 3034.47311 237.83438 179.79494 -189.32299 + E(xc) -1795.71148 -1796.30883 -1795.96188 -0.01737 -0.06346 -0.19259 + Local -3580.34477 -4909.11653 -3874.06249 -631.70140 -529.48804 412.00953 + n-local -424.83695 -396.62260 -412.79064 7.52043 10.40465 3.21917 + augment 215.45144 212.43258 214.36961 -0.55969 -2.01715 -0.37696 + Kinetic 7201.59075 7158.38688 7190.38827 -6.06694 -36.17573 -6.30428 + Fock 0.00000 0.00000 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Iteration 2921( 4) --------------------------------------- +--------------------------------------- Iteration 2921( 5) --------------------------------------- +--------------------------------------- Iteration 2921( 6) --------------------------------------- +--------------------------------------- Iteration 2921( 7) --------------------------------------- +--------------------------------------- Iteration 2921( 8) --------------------------------------- +--------------------------------------- Iteration 2921( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.08315 -4231.27663 -4912.75292 421.51360 340.70356 -244.94185 + Hartree 2989.29298 3451.80110 3032.38986 252.62955 188.38766 -197.52134 + E(xc) -1796.00394 -1796.63804 -1796.26834 -0.02395 -0.01953 -0.16005 + Local -3625.46683 -4932.23530 -3856.88791 -669.45237 -517.66490 441.28093 + n-local -425.65037 -396.62108 -414.31434 7.66450 8.39393 2.16558 + augment 215.75965 212.56549 214.70002 -0.60872 -1.75080 -0.23890 + Kinetic 7203.60351 7158.65257 7192.12374 -6.97675 -31.25828 -3.95077 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.22466 23.02092 15.76292 4.74587 -13.20837 -3.36638 + in kB 25.15541 40.71104 27.87572 8.39278 -23.35817 -5.95323 + external pressure = 31.25 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 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----------------------------------------------------------------------------------- + total drift: -0.026729 -0.140649 -0.216362 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72192068 eV + + energy without entropy= -554.72192068 energy(sigma->0) = -554.72192068 +--------------------------------------- Iteration 2922( 1) --------------------------------------- +--------------------------------------- Iteration 2922( 2) --------------------------------------- +--------------------------------------- Iteration 2922( 3) --------------------------------------- +--------------------------------------- Iteration 2922( 4) --------------------------------------- +--------------------------------------- Iteration 2922( 5) --------------------------------------- +--------------------------------------- Iteration 2922( 6) --------------------------------------- +--------------------------------------- Iteration 2922( 7) --------------------------------------- +--------------------------------------- Iteration 2922( 8) --------------------------------------- +--------------------------------------- Iteration 2922( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5088.26405 -4248.26197 -4904.72585 424.33885 335.75050 -251.23052 + Hartree 2995.33900 3448.01304 3036.70795 253.09525 193.23766 -197.52582 + E(xc) -1796.15600 -1796.72573 -1796.42329 -0.03844 0.01581 -0.13028 + Local -3646.80197 -4912.67450 -3868.26567 -672.54163 -519.14675 446.78137 + n-local -425.18487 -397.44059 -413.95117 7.97730 7.46350 1.34533 + augment 215.81582 212.64726 214.75537 -0.65027 -1.65720 -0.18456 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.60046912 eV + + energy without entropy= -554.60046912 energy(sigma->0) = -554.60046912 +--------------------------------------- Iteration 2923( 1) --------------------------------------- +--------------------------------------- Iteration 2923( 2) --------------------------------------- +--------------------------------------- Iteration 2923( 3) --------------------------------------- +--------------------------------------- Iteration 2923( 4) --------------------------------------- +--------------------------------------- Iteration 2923( 5) --------------------------------------- +--------------------------------------- Iteration 2923( 6) --------------------------------------- +--------------------------------------- Iteration 2923( 7) --------------------------------------- +--------------------------------------- Iteration 2923( 8) --------------------------------------- +--------------------------------------- Iteration 2923( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5071.97456 -4272.88838 -4891.81192 425.67839 334.48678 -254.63213 + Hartree 2999.70397 3441.94113 3042.52220 251.99533 198.93776 -195.08874 + E(xc) -1796.28208 -1796.75541 -1796.56093 -0.05934 0.05026 -0.09779 + Local -3666.77880 -4883.86866 -3885.61939 -672.44564 -524.88029 446.85801 + n-local -424.58081 -399.01912 -413.27697 8.49932 6.55644 0.62462 + augment 215.86224 212.76189 214.78059 -0.70593 -1.58745 -0.13693 + Kinetic 7204.92972 7160.42151 7192.21203 -7.92805 -29.07491 -2.70647 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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Iteration 2926( 5) --------------------------------------- +--------------------------------------- Iteration 2926( 6) --------------------------------------- +--------------------------------------- Iteration 2926( 7) --------------------------------------- +--------------------------------------- Iteration 2926( 8) --------------------------------------- +--------------------------------------- Iteration 2926( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.60641 -4358.41840 -4842.55387 423.91361 361.33401 -232.50515 + Hartree 2999.37798 3422.64428 3061.73184 248.64407 217.97278 -169.34869 + E(xc) -1796.37576 -1796.49503 -1796.73432 -0.08213 0.04173 -0.03759 + Local -3701.51998 -4786.30094 -3949.31080 -667.22774 -570.07137 397.10002 + n-local -422.90469 -405.96604 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--------------------------------------- +--------------------------------------- Iteration 2927( 8) --------------------------------------- +--------------------------------------- Iteration 2927( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.49561 -4380.10537 -4826.90225 422.34065 379.23874 -211.67700 + Hartree 2995.19624 3418.84087 3068.27896 249.64479 223.95925 -154.88482 + E(xc) -1796.35528 -1796.39027 -1796.75014 -0.06562 0.00393 -0.04073 + Local -3701.80539 -4762.79683 -3970.29083 -667.10009 -592.18391 361.79328 + n-local -422.55173 -407.86360 -409.75524 8.52989 8.10778 -0.00650 + augment 215.94978 213.31578 214.63677 -0.78068 -1.76872 -0.12674 + Kinetic 7204.78030 7162.90695 7189.49304 -8.58225 -31.04665 -3.04589 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2929( 3) --------------------------------------- +--------------------------------------- Iteration 2929( 4) --------------------------------------- +--------------------------------------- Iteration 2929( 5) --------------------------------------- +--------------------------------------- Iteration 2929( 6) --------------------------------------- +--------------------------------------- Iteration 2929( 7) --------------------------------------- +--------------------------------------- Iteration 2929( 8) --------------------------------------- +--------------------------------------- Iteration 2929( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.40292 -4404.52088 -4798.87550 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Iteration 2931( 7) --------------------------------------- +--------------------------------------- Iteration 2931( 8) --------------------------------------- +--------------------------------------- Iteration 2931( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.25729 -4411.54592 -4773.82651 418.01566 458.25052 -90.11121 + Hartree 2967.45440 3407.37076 3102.53302 259.24891 240.76181 -91.34118 + E(xc) -1796.01636 -1796.11703 -1796.53122 -0.03216 -0.11278 -0.13350 + Local -3645.65959 -4721.63258 -4056.83261 -673.19986 -679.39996 180.36160 + n-local -422.77296 -408.48194 -407.41572 7.34430 12.28429 4.16013 + augment 215.76202 213.30554 214.32208 -0.68648 -2.27469 -0.43636 + Kinetic 7202.28303 7163.52917 7188.44013 -7.98387 -38.38457 -7.02548 + Fock 0.00000 0.00000 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free energy TOTEN = -554.42172936 eV + + energy without entropy= -554.42172936 energy(sigma->0) = -554.42172936 +--------------------------------------- Iteration 2932( 1) --------------------------------------- +--------------------------------------- Iteration 2932( 2) --------------------------------------- +--------------------------------------- Iteration 2932( 3) --------------------------------------- +--------------------------------------- Iteration 2932( 4) --------------------------------------- +--------------------------------------- Iteration 2932( 5) --------------------------------------- +--------------------------------------- Iteration 2932( 6) --------------------------------------- +--------------------------------------- Iteration 2932( 7) --------------------------------------- +--------------------------------------- Iteration 2932( 8) --------------------------------------- +--------------------------------------- Iteration 2932( 9) 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Iteration 2934( 4) --------------------------------------- +--------------------------------------- Iteration 2934( 5) --------------------------------------- +--------------------------------------- Iteration 2934( 6) --------------------------------------- +--------------------------------------- Iteration 2934( 7) --------------------------------------- +--------------------------------------- Iteration 2934( 8) --------------------------------------- +--------------------------------------- Iteration 2934( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5095.84794 -4432.87299 -4736.35814 408.98745 494.67695 -25.46812 + Hartree 2951.96828 3374.38914 3132.31248 258.93096 240.07703 -67.42509 + E(xc) -1795.40346 -1795.73703 -1795.99208 -0.08873 -0.21718 -0.12228 + Local 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Iteration 2935( 6) --------------------------------------- +--------------------------------------- Iteration 2935( 7) --------------------------------------- +--------------------------------------- Iteration 2935( 8) --------------------------------------- +--------------------------------------- Iteration 2935( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5102.30149 -4448.33823 -4726.35589 403.17957 497.09371 -17.22922 + Hartree 2949.99126 3357.24113 3140.27212 255.65781 236.94996 -66.11081 + E(xc) -1795.21515 -1795.57819 -1795.80995 -0.11549 -0.25007 -0.08024 + Local -3585.34424 -4632.69431 -4141.54929 -654.39546 -708.63778 86.75907 + n-local -425.39774 -406.22505 -408.41681 7.74141 16.10464 6.29296 + augment 215.68536 213.22238 214.15304 -0.65940 -2.57928 -0.76227 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.44075126 eV + + energy without entropy= -554.44075126 energy(sigma->0) = -554.44075126 +--------------------------------------- Iteration 2936( 1) --------------------------------------- +--------------------------------------- Iteration 2936( 2) --------------------------------------- +--------------------------------------- Iteration 2936( 3) --------------------------------------- +--------------------------------------- Iteration 2936( 4) --------------------------------------- +--------------------------------------- Iteration 2936( 5) --------------------------------------- +--------------------------------------- Iteration 2936( 6) --------------------------------------- +--------------------------------------- Iteration 2936( 7) --------------------------------------- +--------------------------------------- Iteration 2936( 8) --------------------------------------- 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Iteration 2937( 1) --------------------------------------- +--------------------------------------- Iteration 2937( 2) --------------------------------------- +--------------------------------------- Iteration 2937( 3) --------------------------------------- +--------------------------------------- Iteration 2937( 4) --------------------------------------- +--------------------------------------- Iteration 2937( 5) --------------------------------------- +--------------------------------------- Iteration 2937( 6) --------------------------------------- +--------------------------------------- Iteration 2937( 7) --------------------------------------- +--------------------------------------- Iteration 2937( 8) --------------------------------------- +--------------------------------------- Iteration 2937( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 2938( 4) --------------------------------------- +--------------------------------------- Iteration 2938( 5) --------------------------------------- +--------------------------------------- Iteration 2938( 6) --------------------------------------- +--------------------------------------- Iteration 2938( 7) --------------------------------------- +--------------------------------------- Iteration 2938( 8) --------------------------------------- +--------------------------------------- Iteration 2938( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.05357 -4500.04624 -4720.63378 378.85632 465.27178 -19.53261 + Hartree 2947.73790 3303.10506 3154.42580 234.41700 220.77661 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--------------------------------------- +--------------------------------------- Iteration 2939( 6) --------------------------------------- +--------------------------------------- Iteration 2939( 7) --------------------------------------- +--------------------------------------- Iteration 2939( 8) --------------------------------------- +--------------------------------------- Iteration 2939( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5098.01679 -4513.68063 -4723.96689 369.06123 442.85284 -23.71169 + Hartree 2946.11496 3288.43750 3156.57460 224.18634 213.69093 -76.97206 + E(xc) -1794.59585 -1794.88639 -1794.83914 -0.26406 -0.19820 0.11718 + Local -3585.69451 -4497.10197 -4161.50992 -587.36481 -636.38698 105.56082 + n-local -423.63480 -405.66238 -410.80912 9.20835 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--------------------------------------- +--------------------------------------- Iteration 2940( 8) --------------------------------------- +--------------------------------------- Iteration 2940( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5098.98578 -4525.95055 -4725.01095 358.77530 416.55023 -27.96031 + Hartree 2943.45366 3276.18514 3158.20292 213.06218 206.16162 -79.29310 + E(xc) -1794.41172 -1794.69724 -1794.54905 -0.29825 -0.15114 0.13940 + Local -3582.11262 -4471.90249 -4162.69431 -565.39831 -605.26954 112.24231 + n-local -423.23725 -405.17923 -411.53382 9.70640 12.15036 3.62372 + augment 215.54675 212.96601 213.85378 -0.76619 -1.99931 -0.75655 + Kinetic 7199.61985 7156.33621 7175.41543 -8.65643 -33.93027 -13.79177 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2942( 3) --------------------------------------- +--------------------------------------- Iteration 2942( 4) --------------------------------------- +--------------------------------------- Iteration 2942( 5) --------------------------------------- +--------------------------------------- Iteration 2942( 6) --------------------------------------- +--------------------------------------- Iteration 2942( 7) --------------------------------------- +--------------------------------------- Iteration 2942( 8) --------------------------------------- +--------------------------------------- Iteration 2942( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.57016 -4553.60715 -4708.57898 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Iteration 2944( 7) --------------------------------------- +--------------------------------------- Iteration 2944( 8) --------------------------------------- +--------------------------------------- Iteration 2944( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5140.11522 -4592.97586 -4663.71505 317.41607 307.90293 -50.46779 + Hartree 2924.92004 3240.04675 3169.16759 169.69540 178.99411 -74.03399 + E(xc) -1793.64678 -1794.00544 -1793.81735 -0.38376 0.05108 0.21028 + Local -3525.96252 -4369.27837 -4231.08774 -478.46931 -479.85947 125.16862 + n-local -424.51102 -406.14750 -408.39550 11.13082 6.07850 0.89601 + augment 215.42462 212.72237 213.16608 -0.95377 -1.31230 -0.31787 + Kinetic 7200.85669 7155.29407 7166.61639 -11.16881 -24.90634 -7.21892 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2948( 6) --------------------------------------- +--------------------------------------- Iteration 2948( 7) --------------------------------------- +--------------------------------------- Iteration 2948( 8) --------------------------------------- +--------------------------------------- Iteration 2948( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5180.38983 -4670.12166 -4569.38326 292.18244 278.07029 -82.04528 + Hartree 2914.65807 3208.02104 3186.00673 149.50171 169.57125 -66.12958 + E(xc) -1793.62780 -1793.94237 -1794.07017 -0.43422 0.17618 0.27223 + Local -3478.52547 -4265.26096 -4334.91685 -432.32343 -442.50498 140.27711 + n-local -425.47773 -409.13792 -401.62238 11.93951 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--------------------------------------- +--------------------------------------- Iteration 2949( 8) --------------------------------------- +--------------------------------------- Iteration 2949( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5179.41782 -4677.41510 -4566.10028 287.81269 291.55316 -85.11306 + Hartree 2917.40213 3200.28414 3187.02186 147.07116 171.30685 -65.89079 + E(xc) -1793.73301 -1794.08880 -1794.18740 -0.44727 0.17253 0.27093 + Local -3482.73965 -4250.21290 -4338.91967 -425.77443 -456.07249 141.87179 + n-local -425.70375 -408.80530 -401.56024 11.91364 4.46385 -2.05035 + augment 215.39448 212.84945 212.44439 -1.00907 -1.30085 0.23215 + Kinetic 7204.44797 7160.65951 7160.45494 -10.30992 -25.13823 1.11988 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5171.49541 -4678.69278 -4575.58262 282.40645 312.60118 -83.84442 + Hartree 2922.70341 3193.00259 3185.35002 143.77969 174.76512 -65.85049 + E(xc) -1793.88028 -1794.28690 -1794.29094 -0.46463 0.15451 0.25961 + Local -3496.11910 -4240.88497 -4328.53575 -417.41709 -478.20959 140.09166 + n-local -425.38773 -407.65695 -402.15756 11.99200 5.68251 -1.79708 + augment 215.43448 212.83779 212.51676 -0.97807 -1.44507 0.23173 + Kinetic 7204.99278 7161.29811 7161.08687 -9.71262 -27.06459 1.32916 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.02094 2.38969 15.15958 9.60572 -13.51591 -9.57983 + in kB 23.02671 4.22602 26.80876 16.98710 -23.90203 -16.94132 + external pressure = 18.02 kB 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--------------------------------------- +--------------------------------------- Iteration 2951( 3) --------------------------------------- +--------------------------------------- Iteration 2951( 4) --------------------------------------- +--------------------------------------- Iteration 2951( 5) --------------------------------------- +--------------------------------------- Iteration 2951( 6) --------------------------------------- +--------------------------------------- Iteration 2951( 7) --------------------------------------- +--------------------------------------- Iteration 2951( 8) --------------------------------------- +--------------------------------------- Iteration 2951( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.32369 -4674.71864 -4597.30404 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drift: -0.111583 -0.288746 0.093470 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.29374955 eV + + energy without entropy= -554.29374955 energy(sigma->0) = -554.29374955 +--------------------------------------- Iteration 2953( 1) --------------------------------------- +--------------------------------------- Iteration 2953( 2) --------------------------------------- +--------------------------------------- Iteration 2953( 3) --------------------------------------- +--------------------------------------- Iteration 2953( 4) --------------------------------------- +--------------------------------------- Iteration 2953( 5) --------------------------------------- +--------------------------------------- Iteration 2953( 6) --------------------------------------- +--------------------------------------- Iteration 2953( 7) --------------------------------------- +--------------------------------------- Iteration 2953( 8) --------------------------------------- +--------------------------------------- Iteration 2953( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.34425 -4655.77216 -4665.80380 248.14560 397.84013 -51.47738 + Hartree 2951.69327 3181.40656 3160.82522 122.51935 191.27393 -63.02218 + E(xc) -1794.66651 -1795.07753 -1794.63480 -0.52778 0.03272 0.17452 + Local -3584.55540 -4247.98776 -4220.74144 -363.53872 -570.74783 108.21035 + n-local -422.41000 -404.05040 -408.76929 11.54559 10.41777 0.77486 + augment 215.52740 212.79314 213.15639 -0.81796 -1.97744 -0.02200 + Kinetic 7206.15527 7161.84922 7167.02368 -6.77601 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1) --------------------------------------- +--------------------------------------- Iteration 2955( 2) --------------------------------------- +--------------------------------------- Iteration 2955( 3) --------------------------------------- +--------------------------------------- Iteration 2955( 4) --------------------------------------- +--------------------------------------- Iteration 2955( 5) --------------------------------------- +--------------------------------------- Iteration 2955( 6) --------------------------------------- +--------------------------------------- Iteration 2955( 7) --------------------------------------- +--------------------------------------- Iteration 2955( 8) --------------------------------------- +--------------------------------------- Iteration 2955( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 2956( 3) --------------------------------------- +--------------------------------------- Iteration 2956( 4) --------------------------------------- +--------------------------------------- Iteration 2956( 5) --------------------------------------- +--------------------------------------- Iteration 2956( 6) --------------------------------------- +--------------------------------------- Iteration 2956( 7) --------------------------------------- +--------------------------------------- Iteration 2956( 8) --------------------------------------- +--------------------------------------- Iteration 2956( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.91651 -4614.95905 -4772.17969 178.93983 454.14160 2.09802 + Hartree 2989.23808 3197.83718 3108.00550 90.79176 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--------------------------------------- +--------------------------------------- Iteration 2957( 6) --------------------------------------- +--------------------------------------- Iteration 2957( 7) --------------------------------------- +--------------------------------------- Iteration 2957( 8) --------------------------------------- +--------------------------------------- Iteration 2957( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.78998 -4600.37253 -4798.59076 150.15027 456.50712 16.61155 + Hartree 3001.52456 3209.18742 3085.95701 81.43134 207.67868 -45.25674 + E(xc) -1795.52541 -1795.73159 -1795.26874 -0.45711 -0.03572 0.11200 + Local -3711.52076 -4328.68893 -4017.97786 -230.58147 -640.66202 30.10306 + n-local -420.71944 -404.51877 -413.20751 7.73180 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--------------------------------------- +--------------------------------------- Iteration 2958( 8) --------------------------------------- +--------------------------------------- Iteration 2958( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.44002 -4586.10830 -4819.84533 120.15948 450.13469 27.83691 + Hartree 3013.72881 3222.15244 3063.38303 73.42653 208.78856 -39.38661 + E(xc) -1795.58648 -1795.81280 -1795.42173 -0.38493 -0.00474 0.13173 + Local -3733.42914 -4355.55678 -3973.96982 -195.11482 -636.66872 13.90140 + n-local -421.84229 -404.99333 -413.12730 5.88427 12.50807 4.50715 + augment 216.00643 213.14497 214.27728 -0.08410 -2.16411 -0.61963 + Kinetic 7206.67859 7159.79257 7177.71873 4.32633 -37.00821 -11.19906 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.88871 9.39159 9.78768 8.21276 -4.41446 -4.82810 + in kB 40.47723 16.60842 17.30889 14.52375 -7.80670 -8.53819 + external pressure = 24.80 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 2.398663 -0.637242 0.560036 + 4.56383 4.71196 3.19860 0.342501 0.443260 0.019709 + -4.75347 8.33910 6.98037 -2.242494 -0.557881 -1.877696 + -0.29566 1.58756 2.85369 -1.662324 0.836904 0.050463 + 2.55407 2.38201 9.67802 0.980663 -0.739570 0.392810 + -3.57160 7.96830 9.59554 1.769273 -0.265397 -0.008365 + 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--------------------------------------- +--------------------------------------- Iteration 2960( 3) --------------------------------------- +--------------------------------------- Iteration 2960( 4) --------------------------------------- +--------------------------------------- Iteration 2960( 5) --------------------------------------- +--------------------------------------- Iteration 2960( 6) --------------------------------------- +--------------------------------------- Iteration 2960( 7) --------------------------------------- +--------------------------------------- Iteration 2960( 8) --------------------------------------- +--------------------------------------- Iteration 2960( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.05569 -4565.47861 -4847.20957 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+--------------------------------------- Iteration 2961( 5) --------------------------------------- +--------------------------------------- Iteration 2961( 6) --------------------------------------- +--------------------------------------- Iteration 2961( 7) --------------------------------------- +--------------------------------------- Iteration 2961( 8) --------------------------------------- +--------------------------------------- Iteration 2961( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.47223 -4564.12847 -4852.70558 38.50352 391.87913 48.38915 + Hartree 3050.51249 3257.29540 3006.37018 55.53716 203.46692 -25.09204 + E(xc) -1795.81166 -1796.18665 -1795.96602 -0.11462 0.11900 0.17417 + Local -3798.43473 -4412.26270 -3882.78810 -103.22786 -580.41355 -19.86372 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7) --------------------------------------- +--------------------------------------- Iteration 2962( 8) --------------------------------------- +--------------------------------------- Iteration 2962( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.44069 -4571.16974 -4852.38255 19.31864 365.92230 54.32665 + Hartree 3062.02055 3263.25369 2994.49905 50.26774 198.83449 -21.91217 + E(xc) -1795.86168 -1796.23161 -1796.11425 -0.04960 0.15832 0.15485 + Local -3822.91134 -4412.31019 -3870.07725 -80.34241 -552.58540 -28.50530 + n-local -424.15183 -406.38015 -409.40953 -1.71938 7.27622 5.06653 + augment 216.18603 213.39157 214.29524 0.63238 -1.53116 -0.85635 + Kinetic 7207.10943 7162.87225 7180.02789 12.77393 -28.15997 -14.66178 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.87582983 eV + + energy without entropy= -554.87582983 energy(sigma->0) = -554.87582983 +--------------------------------------- Iteration 2963( 1) --------------------------------------- +--------------------------------------- Iteration 2963( 2) --------------------------------------- +--------------------------------------- Iteration 2963( 3) --------------------------------------- +--------------------------------------- Iteration 2963( 4) --------------------------------------- +--------------------------------------- Iteration 2963( 5) --------------------------------------- +--------------------------------------- Iteration 2963( 6) --------------------------------------- +--------------------------------------- Iteration 2963( 7) --------------------------------------- +--------------------------------------- Iteration 2963( 8) --------------------------------------- +--------------------------------------- Iteration 2963( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 2964( 3) --------------------------------------- +--------------------------------------- Iteration 2964( 4) --------------------------------------- +--------------------------------------- Iteration 2964( 5) --------------------------------------- +--------------------------------------- Iteration 2964( 6) --------------------------------------- +--------------------------------------- Iteration 2964( 7) --------------------------------------- +--------------------------------------- Iteration 2964( 8) --------------------------------------- +--------------------------------------- Iteration 2964( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.15536 -4604.93836 -4839.11860 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2966( 7) --------------------------------------- +--------------------------------------- Iteration 2966( 8) --------------------------------------- +--------------------------------------- Iteration 2966( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.64756 -4642.62907 -4826.64603 9.32007 285.90596 79.36648 + Hartree 3099.64341 3255.70166 2985.82294 33.29998 174.30544 -14.05339 + E(xc) -1796.03893 -1796.20772 -1796.54179 -0.00727 0.25664 -0.00327 + Local -3929.78969 -4340.32605 -3881.64313 -52.18322 -454.72480 -58.97276 + n-local -423.06089 -412.22737 -404.68634 -1.79036 3.37411 8.09226 + augment 216.12192 213.89201 214.07039 0.64784 -1.08407 -1.11681 + Kinetic 7206.32425 7167.33927 7178.43642 12.36383 -22.28709 -16.15787 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2968( 3) --------------------------------------- +--------------------------------------- Iteration 2968( 4) --------------------------------------- +--------------------------------------- Iteration 2968( 5) --------------------------------------- +--------------------------------------- Iteration 2968( 6) --------------------------------------- +--------------------------------------- Iteration 2968( 7) --------------------------------------- +--------------------------------------- Iteration 2968( 8) --------------------------------------- +--------------------------------------- Iteration 2968( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4865.99645 -4657.59156 -4838.67421 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7) --------------------------------------- +--------------------------------------- Iteration 2970( 8) --------------------------------------- +--------------------------------------- Iteration 2970( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4827.66336 -4639.17884 -4881.28256 102.97598 289.25320 83.70185 + Hartree 3132.58112 3255.08469 2982.30830 39.08990 163.96760 -16.09315 + E(xc) -1796.49941 -1796.62364 -1796.63111 -0.27668 0.22632 0.01802 + Local -4040.36029 -4342.13502 -3828.30411 -140.27623 -444.66430 -60.67165 + n-local -418.95805 -410.77313 -409.34445 5.44967 4.31452 7.81295 + augment 215.92264 213.98058 214.38590 -0.04904 -1.19901 -1.05837 + Kinetic 7206.65836 7169.64130 7180.05668 3.15276 -24.14708 -16.11128 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2972( 3) --------------------------------------- +--------------------------------------- Iteration 2972( 4) --------------------------------------- +--------------------------------------- Iteration 2972( 5) --------------------------------------- +--------------------------------------- Iteration 2972( 6) --------------------------------------- +--------------------------------------- Iteration 2972( 7) --------------------------------------- +--------------------------------------- Iteration 2972( 8) --------------------------------------- +--------------------------------------- Iteration 2972( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4810.95453 -4596.89834 -4932.65485 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7) --------------------------------------- +--------------------------------------- Iteration 2974( 8) --------------------------------------- +--------------------------------------- Iteration 2974( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4827.86335 -4555.01231 -4958.31833 183.21024 342.09028 65.19690 + Hartree 3154.09876 3273.37242 2951.97315 69.95909 173.55923 -21.81797 + E(xc) -1796.12903 -1796.62381 -1796.06018 -0.41637 0.15724 0.21485 + Local -4064.19018 -4436.88080 -3726.74314 -244.18830 -500.83500 -36.93674 + n-local -422.20862 -405.41374 -415.12546 9.66699 7.41076 4.75300 + augment 216.20723 213.59111 214.71773 -0.58420 -1.66863 -0.82315 + Kinetic 7208.34459 7164.62143 7179.98231 -4.16123 -30.06984 -15.19051 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2976( 3) --------------------------------------- +--------------------------------------- Iteration 2976( 4) --------------------------------------- +--------------------------------------- Iteration 2976( 5) --------------------------------------- +--------------------------------------- Iteration 2976( 6) --------------------------------------- +--------------------------------------- Iteration 2976( 7) --------------------------------------- +--------------------------------------- Iteration 2976( 8) --------------------------------------- +--------------------------------------- Iteration 2976( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.20532 -4538.48387 -4939.31784 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Iteration 2978( 7) --------------------------------------- +--------------------------------------- Iteration 2978( 8) --------------------------------------- +--------------------------------------- Iteration 2978( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.16177 -4558.39208 -4885.65492 191.22570 387.34314 45.83602 + Hartree 3133.06522 3250.30421 2974.18626 110.13321 173.66490 -18.49323 + E(xc) -1795.57188 -1796.38676 -1795.93598 -0.14440 -0.07242 0.43319 + Local -3960.19336 -4407.63892 -3817.32678 -297.65652 -539.78054 -24.07862 + n-local -428.44222 -403.36919 -409.92432 5.48904 12.98050 1.18975 + augment 216.48955 213.24590 214.14705 -0.50838 -2.18573 -0.62536 + Kinetic 7212.49617 7161.59033 7176.22932 -4.70852 -35.13786 -14.14146 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 2985( 3) --------------------------------------- +--------------------------------------- Iteration 2985( 4) --------------------------------------- +--------------------------------------- Iteration 2985( 5) --------------------------------------- +--------------------------------------- Iteration 2985( 6) --------------------------------------- +--------------------------------------- Iteration 2985( 7) --------------------------------------- +--------------------------------------- Iteration 2985( 8) --------------------------------------- +--------------------------------------- Iteration 2985( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.81073 -4724.37614 -4754.02026 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0.441430 0.124848 -0.034020 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.37270239 eV + + energy without entropy= -555.37270239 energy(sigma->0) = -555.37270239 +--------------------------------------- Iteration 2987( 1) --------------------------------------- +--------------------------------------- Iteration 2987( 2) --------------------------------------- +--------------------------------------- Iteration 2987( 3) --------------------------------------- +--------------------------------------- Iteration 2987( 4) --------------------------------------- +--------------------------------------- Iteration 2987( 5) --------------------------------------- +--------------------------------------- Iteration 2987( 6) --------------------------------------- +--------------------------------------- Iteration 2987( 7) --------------------------------------- +--------------------------------------- Iteration 2987( 8) --------------------------------------- +--------------------------------------- Iteration 2987( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.41014 -4750.49957 -4759.88561 310.17209 246.60920 115.80763 + Hartree 3060.35037 3146.54530 3052.09427 166.88799 129.90918 11.01824 + E(xc) -1795.20130 -1795.54599 -1795.13724 -0.22523 0.15209 0.17400 + Local -3844.88445 -4123.57578 -4015.59374 -470.23828 -368.16693 -123.21127 + n-local -422.94150 -408.77687 -407.23554 9.76279 5.71650 5.05440 + augment 216.00840 213.71086 213.24827 -0.89681 -1.38461 -0.69322 + Kinetic 7206.95781 7168.44706 7163.67150 -9.87288 -24.68168 -13.29119 + Fock 0.00000 0.00000 0.00000 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2989( 2) --------------------------------------- +--------------------------------------- Iteration 2989( 3) --------------------------------------- +--------------------------------------- Iteration 2989( 4) --------------------------------------- +--------------------------------------- Iteration 2989( 5) --------------------------------------- +--------------------------------------- Iteration 2989( 6) --------------------------------------- +--------------------------------------- Iteration 2989( 7) --------------------------------------- +--------------------------------------- Iteration 2989( 8) --------------------------------------- +--------------------------------------- Iteration 2989( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.34346 -4764.73106 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Iteration 2991( 6) --------------------------------------- +--------------------------------------- Iteration 2991( 7) --------------------------------------- +--------------------------------------- Iteration 2991( 8) --------------------------------------- +--------------------------------------- Iteration 2991( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.03249 -4770.45584 -4755.94144 380.10791 243.12339 112.89596 + Hartree 3065.45768 3124.51511 3060.51052 178.03939 145.84262 28.87342 + E(xc) -1795.11760 -1795.51483 -1794.98179 -0.34618 0.23941 0.32173 + Local -3860.49575 -4082.06061 -4028.14123 -544.73607 -383.42044 -140.53326 + n-local -422.09253 -408.04199 -408.40328 14.07428 3.42971 2.58594 + augment 215.73346 213.71636 213.06832 -1.29678 -1.20656 -0.59896 + 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.20302919 eV + + energy without entropy= -555.20302919 energy(sigma->0) = -555.20302919 +--------------------------------------- Iteration 2992( 1) --------------------------------------- +--------------------------------------- Iteration 2992( 2) --------------------------------------- +--------------------------------------- Iteration 2992( 3) --------------------------------------- +--------------------------------------- Iteration 2992( 4) --------------------------------------- +--------------------------------------- Iteration 2992( 5) --------------------------------------- +--------------------------------------- Iteration 2992( 6) --------------------------------------- +--------------------------------------- Iteration 2992( 7) --------------------------------------- +--------------------------------------- Iteration 2992( 8) --------------------------------------- +--------------------------------------- Iteration 2992( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.72718 -4772.45236 -4745.09141 389.45205 258.07565 111.70551 + Hartree 3066.56008 3120.43523 3069.32281 178.35987 152.57804 34.64576 + E(xc) -1795.23182 -1795.67247 -1795.15855 -0.36728 0.21651 0.38163 + Local -3860.58435 -4075.49434 -4047.71659 -553.22982 -404.20576 -146.02073 + n-local -422.40549 -407.55337 -407.79619 14.72907 3.94169 1.64934 + augment 215.74069 213.71703 213.05719 -1.35302 -1.25087 -0.58446 + Kinetic 7205.12528 7172.41793 7163.61233 -15.88009 -24.06757 -13.31385 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.25002 12.17046 7.00239 11.71077 -14.71233 -11.53680 + in kB 37.57931 21.52269 12.38328 20.70976 -26.01782 -20.40210 + external pressure = 23.83 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.508497 -1.455114 0.494863 + 4.57164 4.71741 3.21444 1.932151 -1.025835 -1.072255 + 4.85430 8.48131 6.98300 1.693687 -1.090302 2.283772 + -0.26986 1.55657 2.84687 -0.050918 1.727065 -1.235021 + 2.48330 2.47546 9.84927 -0.487557 -0.060008 0.201892 + -3.39258 7.91524 9.71045 -0.817538 0.666770 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TOTEN = -555.05664850 eV + + energy without entropy= -555.05664850 energy(sigma->0) = -555.05664850 +--------------------------------------- Iteration 2993( 1) --------------------------------------- +--------------------------------------- Iteration 2993( 2) --------------------------------------- +--------------------------------------- Iteration 2993( 3) --------------------------------------- +--------------------------------------- Iteration 2993( 4) --------------------------------------- +--------------------------------------- Iteration 2993( 5) --------------------------------------- +--------------------------------------- Iteration 2993( 6) --------------------------------------- +--------------------------------------- Iteration 2993( 7) --------------------------------------- +--------------------------------------- Iteration 2993( 8) --------------------------------------- +--------------------------------------- Iteration 2993( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 2996( 6) --------------------------------------- +--------------------------------------- Iteration 2996( 7) --------------------------------------- +--------------------------------------- Iteration 2996( 8) --------------------------------------- +--------------------------------------- Iteration 2996( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.96425 -4798.23107 -4684.91195 373.65393 325.07057 153.95671 + Hartree 3061.49860 3115.81656 3116.45313 174.83997 160.87960 62.54692 + E(xc) -1795.88971 -1796.21868 -1796.10180 -0.30824 0.01549 0.41059 + Local -3859.37726 -4046.99603 -4153.41424 -535.59295 -472.75411 -215.15929 + n-local -422.07580 -410.88999 -404.59877 13.14727 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--------------------------------------- +--------------------------------------- Iteration 2997( 8) --------------------------------------- +--------------------------------------- Iteration 2997( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.25324 -4808.69903 -4674.28276 358.66460 335.60993 176.88911 + Hartree 3058.05442 3116.04446 3125.71923 173.05820 156.25238 67.82416 + E(xc) -1795.94276 -1796.21463 -1796.18286 -0.27062 -0.05365 0.32150 + Local -3859.38794 -4037.75295 -4173.20857 -520.51159 -476.70845 -241.18112 + n-local -421.91916 -412.37026 -404.66358 11.93117 10.53195 4.44118 + augment 215.84194 214.30228 213.29977 -1.08109 -1.84738 -0.91550 + Kinetic 7205.34825 7179.29864 7167.73313 -11.96785 -31.74527 -16.87139 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.51431 11.38131 15.18716 9.82282 -7.96051 -9.49206 + in kB 41.58357 20.12713 26.85753 17.37103 -14.07765 -16.78611 + external pressure = 29.52 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -2.447041 -2.374650 -1.367482 + 4.55275 4.75215 3.22821 0.779944 -1.781330 0.717375 + 4.87199 8.47976 7.04465 -0.065807 -0.853437 -0.179120 + -0.30499 1.59935 2.85907 -0.689028 -0.906763 -1.217660 + 2.47032 2.53078 9.90126 0.056919 -2.845058 -2.913299 + -3.39704 7.91306 9.61796 -0.814123 1.470996 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.82434 -4819.13982 -4667.37572 341.81224 341.82183 200.43655 + Hartree 3054.89485 3115.94307 3132.20179 171.07012 149.73554 71.19628 + E(xc) -1795.95990 -1796.19275 -1796.22021 -0.23381 -0.12120 0.21473 + Local -3860.28773 -4028.07676 -4186.64595 -503.53270 -474.61344 -265.60007 + n-local -421.81204 -413.78773 -405.01754 10.70685 12.09310 6.65386 + augment 215.87196 214.50654 213.42592 -0.94870 -1.98864 -1.06132 + Kinetic 7204.10981 7180.55260 7167.79777 -10.18930 -33.10366 -18.09472 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.76542 10.57796 14.93887 8.68471 -6.17648 -6.25468 + in kB 42.02764 18.70645 26.41844 15.35836 -10.92272 -11.06101 + external pressure 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2999( 2) --------------------------------------- +--------------------------------------- Iteration 2999( 3) --------------------------------------- +--------------------------------------- Iteration 2999( 4) --------------------------------------- +--------------------------------------- Iteration 2999( 5) --------------------------------------- +--------------------------------------- Iteration 2999( 6) --------------------------------------- +--------------------------------------- Iteration 2999( 7) --------------------------------------- +--------------------------------------- Iteration 2999( 8) --------------------------------------- +--------------------------------------- Iteration 2999( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.28890 -4828.77587 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+--------------------------------------- Iteration 3000( 5) --------------------------------------- +--------------------------------------- Iteration 3000( 6) --------------------------------------- +--------------------------------------- Iteration 3000( 7) --------------------------------------- +--------------------------------------- Iteration 3000( 8) --------------------------------------- +--------------------------------------- Iteration 3000( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.97440 -4836.85088 -4664.82126 308.41010 340.25763 236.91068 + Hartree 3051.62576 3113.32935 3135.57937 166.69685 134.61338 70.60476 + E(xc) -1795.94237 -1796.17307 -1796.26633 -0.18316 -0.22294 0.02422 + Local -3865.56254 -4008.85336 -4192.71260 -469.21725 -455.52603 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Iteration 3001( 7) --------------------------------------- +--------------------------------------- Iteration 3001( 8) --------------------------------------- +--------------------------------------- Iteration 3001( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.96701 -4842.89999 -4669.16119 293.63762 332.82979 245.64349 + Hartree 3051.85959 3110.67443 3132.82993 163.81459 127.57902 66.58324 + E(xc) -1795.91424 -1796.17292 -1796.27985 -0.17967 -0.24872 -0.03554 + Local -3869.98277 -4000.38291 -4185.68949 -452.77264 -440.67174 -300.37392 + n-local -421.75051 -415.94978 -405.47226 7.87349 14.53554 12.09669 + augment 215.90448 214.95958 213.77813 -0.58458 -2.20622 -1.41658 + Kinetic 7200.01931 7183.25243 7168.88633 -5.02228 -35.23017 -21.70802 + Fock 0.00000 0.00000 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3004( 4) --------------------------------------- +--------------------------------------- Iteration 3004( 5) --------------------------------------- +--------------------------------------- Iteration 3004( 6) --------------------------------------- +--------------------------------------- Iteration 3004( 7) --------------------------------------- +--------------------------------------- Iteration 3004( 8) --------------------------------------- +--------------------------------------- Iteration 3004( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.01739 -4845.50071 -4700.73505 255.28564 289.89388 231.34791 + Hartree 3055.87992 3101.35657 3116.46031 146.59831 112.93473 46.50058 + E(xc) -1795.64217 -1795.98818 -1796.04455 -0.26121 -0.22023 -0.03991 + Local -3885.10818 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Iteration 3005( 6) --------------------------------------- +--------------------------------------- Iteration 3005( 7) --------------------------------------- +--------------------------------------- Iteration 3005( 8) --------------------------------------- +--------------------------------------- Iteration 3005( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.68888 -4840.65014 -4714.42368 242.41077 270.24483 217.80028 + Hartree 3056.61758 3099.97084 3111.03476 137.59257 109.76396 40.15611 + E(xc) -1795.43018 -1795.79623 -1795.82035 -0.29775 -0.18210 0.00593 + Local -3887.87910 -3991.13614 -4120.16482 -375.42856 -364.56609 -246.51703 + n-local -422.15305 -415.78147 -409.27208 7.94204 11.18387 11.64676 + augment 215.80400 215.04355 214.32301 -0.44129 -1.87750 -1.44977 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.03161917 eV + + energy without entropy= -554.03161917 energy(sigma->0) = -554.03161917 +--------------------------------------- Iteration 3006( 1) --------------------------------------- +--------------------------------------- Iteration 3006( 2) --------------------------------------- +--------------------------------------- Iteration 3006( 3) --------------------------------------- +--------------------------------------- Iteration 3006( 4) --------------------------------------- +--------------------------------------- Iteration 3006( 5) --------------------------------------- +--------------------------------------- Iteration 3006( 6) --------------------------------------- +--------------------------------------- Iteration 3006( 7) --------------------------------------- +--------------------------------------- Iteration 3006( 8) --------------------------------------- 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Iteration 3007( 1) --------------------------------------- +--------------------------------------- Iteration 3007( 2) --------------------------------------- +--------------------------------------- Iteration 3007( 3) --------------------------------------- +--------------------------------------- Iteration 3007( 4) --------------------------------------- +--------------------------------------- Iteration 3007( 5) --------------------------------------- +--------------------------------------- Iteration 3007( 6) --------------------------------------- +--------------------------------------- Iteration 3007( 7) --------------------------------------- +--------------------------------------- Iteration 3007( 8) --------------------------------------- +--------------------------------------- Iteration 3007( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3008( 3) --------------------------------------- +--------------------------------------- Iteration 3008( 4) --------------------------------------- +--------------------------------------- Iteration 3008( 5) --------------------------------------- +--------------------------------------- Iteration 3008( 6) --------------------------------------- +--------------------------------------- Iteration 3008( 7) --------------------------------------- +--------------------------------------- Iteration 3008( 8) --------------------------------------- +--------------------------------------- Iteration 3008( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.37049 -4810.64188 -4747.80252 201.37574 202.67229 181.85530 + Hartree 3053.27124 3112.29954 3102.23377 110.36053 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--------------------------------------- +--------------------------------------- Iteration 3009( 6) --------------------------------------- +--------------------------------------- Iteration 3009( 7) --------------------------------------- +--------------------------------------- Iteration 3009( 8) --------------------------------------- +--------------------------------------- Iteration 3009( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.60685 -4795.74443 -4754.78826 189.40403 179.28864 177.11628 + Hartree 3050.84397 3123.58373 3102.00999 104.75870 94.84610 29.68148 + E(xc) -1794.36274 -1794.65190 -1794.71935 -0.29327 -0.02138 0.22762 + Local -3879.99731 -4058.75672 -4071.84696 -289.27602 -267.73146 -198.60973 + n-local -422.39158 -415.56455 -412.08625 6.93444 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--------------------------------------- +--------------------------------------- Iteration 3010( 8) --------------------------------------- +--------------------------------------- Iteration 3010( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.57795 -4778.09136 -4760.84460 179.94938 156.81080 177.08321 + Hartree 3048.69503 3138.12872 3102.26038 102.18063 89.03047 29.98563 + E(xc) -1794.15994 -1794.39097 -1794.49576 -0.25512 0.00837 0.25737 + Local -3876.62844 -4091.05489 -4066.28642 -277.97337 -241.27912 -198.89232 + n-local -421.65985 -415.48241 -412.02905 6.12876 4.01408 7.53954 + augment 215.38829 214.38348 214.32519 -0.30124 -1.02523 -1.20383 + Kinetic 7187.87462 7169.15188 7171.08293 -0.34536 -20.68139 -20.27975 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3012( 3) --------------------------------------- +--------------------------------------- Iteration 3012( 4) --------------------------------------- +--------------------------------------- Iteration 3012( 5) --------------------------------------- +--------------------------------------- Iteration 3012( 6) --------------------------------------- +--------------------------------------- Iteration 3012( 7) --------------------------------------- +--------------------------------------- Iteration 3012( 8) --------------------------------------- +--------------------------------------- Iteration 3012( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.48956 -4733.69064 -4775.88758 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+--------------------------------------- Iteration 3013( 5) --------------------------------------- +--------------------------------------- Iteration 3013( 6) --------------------------------------- +--------------------------------------- Iteration 3013( 7) --------------------------------------- +--------------------------------------- Iteration 3013( 8) --------------------------------------- +--------------------------------------- Iteration 3013( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.39420 -4707.37440 -4787.36312 170.32715 105.45034 199.41693 + Hartree 3052.89361 3190.88672 3096.55497 112.11191 68.06187 33.27329 + E(xc) -1793.59931 -1793.81715 -1793.90266 -0.13343 0.09141 0.22729 + Local -3883.41825 -4213.02950 -4035.73618 -281.72173 -172.36547 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7) --------------------------------------- +--------------------------------------- Iteration 3014( 8) --------------------------------------- +--------------------------------------- Iteration 3014( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.00951 -4679.20384 -4802.18762 172.89153 98.27633 209.47098 + Hartree 3059.96581 3207.89362 3090.63656 119.30781 61.48005 34.69707 + E(xc) -1793.45043 -1793.73518 -1793.75323 -0.10602 0.10793 0.19955 + Local -3895.51819 -4256.72909 -4016.13974 -292.72124 -158.76749 -232.79280 + n-local -420.86878 -412.01727 -413.17954 3.03299 1.49417 9.48337 + augment 214.97484 213.49286 214.03293 -0.01903 -0.72726 -1.28493 + Kinetic 7186.85043 7160.02288 7173.24696 2.97209 -15.89378 -20.80778 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3016( 3) --------------------------------------- +--------------------------------------- Iteration 3016( 4) --------------------------------------- +--------------------------------------- Iteration 3016( 5) --------------------------------------- +--------------------------------------- Iteration 3016( 6) --------------------------------------- +--------------------------------------- Iteration 3016( 7) --------------------------------------- +--------------------------------------- Iteration 3016( 8) --------------------------------------- +--------------------------------------- Iteration 3016( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4878.75653 -4621.16772 -4837.69030 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Iteration 3018( 7) --------------------------------------- +--------------------------------------- Iteration 3018( 8) --------------------------------------- +--------------------------------------- Iteration 3018( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.72147 -4565.07863 -4869.05165 202.54339 151.65245 224.31297 + Hartree 3110.32352 3265.08734 3058.33375 144.89476 55.22060 35.53250 + E(xc) -1793.89426 -1794.51801 -1794.22279 -0.14074 -0.05778 0.18539 + Local -3984.72824 -4420.36204 -3923.41753 -350.21965 -198.04349 -247.43437 + n-local -421.40630 -405.40047 -415.21129 3.37365 6.93917 10.41951 + augment 214.95396 212.79105 214.28001 0.06978 -1.24482 -1.39945 + Kinetic 7190.64701 7155.15041 7182.53009 5.71025 -20.48988 -23.51937 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3023( 8) --------------------------------------- +--------------------------------------- Iteration 3023( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4823.09073 -4460.99189 -4891.07756 236.05835 303.59231 173.65026 + Hartree 3159.45390 3329.06141 3051.52222 150.68176 100.67854 7.54260 + E(xc) -1795.73794 -1796.57647 -1796.17859 -0.32072 -0.19389 0.18027 + Local -4071.54104 -4582.47429 -3899.12428 -386.70738 -383.19866 -168.32124 + n-local -422.47401 -401.40704 -415.59123 6.82913 14.20629 9.60942 + augment 215.38622 212.91384 215.09871 -0.09012 -2.18839 -1.45543 + Kinetic 7196.83202 7159.85798 7197.20127 5.77789 -33.93661 -25.33056 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3025( 3) --------------------------------------- +--------------------------------------- Iteration 3025( 4) --------------------------------------- +--------------------------------------- Iteration 3025( 5) --------------------------------------- +--------------------------------------- Iteration 3025( 6) --------------------------------------- +--------------------------------------- Iteration 3025( 7) --------------------------------------- +--------------------------------------- Iteration 3025( 8) --------------------------------------- +--------------------------------------- Iteration 3025( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4803.67407 -4453.54227 -4877.30767 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+--------------------------------------- Iteration 3026( 5) --------------------------------------- +--------------------------------------- Iteration 3026( 6) --------------------------------------- +--------------------------------------- Iteration 3026( 7) --------------------------------------- +--------------------------------------- Iteration 3026( 8) --------------------------------------- +--------------------------------------- Iteration 3026( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4792.32944 -4461.05416 -4867.35214 239.57315 337.77096 127.10106 + Hartree 3163.18447 3356.84358 3072.81209 156.26616 114.52498 -14.52946 + E(xc) -1797.05798 -1797.58038 -1797.31149 -0.24720 -0.21632 0.19580 + Local -4102.76096 -4612.31514 -3944.94060 -396.46309 -428.83047 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7) --------------------------------------- +--------------------------------------- Iteration 3027( 8) --------------------------------------- +--------------------------------------- Iteration 3027( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4780.82029 -4475.04326 -4856.99393 244.76985 333.65045 114.51137 + Hartree 3160.85581 3361.35400 3078.48659 160.13615 114.54045 -20.43921 + E(xc) -1797.38026 -1797.72867 -1797.55336 -0.23113 -0.20018 0.18515 + Local -4110.23670 -4604.85892 -3960.59791 -405.59033 -425.30204 -83.84700 + n-local -417.52513 -406.10030 -415.70445 5.50048 15.57081 7.92120 + augment 215.41761 213.62356 215.63855 -0.11035 -2.44080 -1.31653 + Kinetic 7199.31584 7168.61770 7203.67534 4.80305 -38.61150 -23.15574 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 3031( 7) --------------------------------------- +--------------------------------------- Iteration 3031( 8) --------------------------------------- +--------------------------------------- Iteration 3031( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4754.54532 -4548.01925 -4830.03417 283.46031 273.86090 82.82992 + Hartree 3151.82312 3354.59958 3075.93567 168.31984 103.46293 -35.61091 + E(xc) -1797.64801 -1797.48086 -1797.62698 -0.36200 0.01766 0.07085 + Local -4122.88595 -4532.86858 -3981.39005 -449.10593 -361.12872 -39.53293 + n-local -413.49410 -412.42767 -413.94691 8.42803 10.78490 8.51080 + augment 215.19498 214.12334 215.51685 -0.27274 -2.12983 -1.14880 + Kinetic 7196.32916 7173.72649 7201.18495 3.64825 -37.15576 -19.10619 + Fock 0.00000 0.00000 0.00000 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3033( 2) --------------------------------------- +--------------------------------------- Iteration 3033( 3) --------------------------------------- +--------------------------------------- Iteration 3033( 4) --------------------------------------- +--------------------------------------- Iteration 3033( 5) --------------------------------------- +--------------------------------------- Iteration 3033( 6) --------------------------------------- +--------------------------------------- Iteration 3033( 7) --------------------------------------- +--------------------------------------- Iteration 3033( 8) --------------------------------------- +--------------------------------------- Iteration 3033( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4768.59674 -4564.07672 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--------------------------------------- +--------------------------------------- Iteration 3034( 5) --------------------------------------- +--------------------------------------- Iteration 3034( 6) --------------------------------------- +--------------------------------------- Iteration 3034( 7) --------------------------------------- +--------------------------------------- Iteration 3034( 8) --------------------------------------- +--------------------------------------- Iteration 3034( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4783.73379 -4564.98301 -4825.99423 279.45936 248.40470 64.32232 + Hartree 3140.24307 3335.30779 3066.11885 148.04268 95.00286 -36.01052 + E(xc) -1797.26375 -1797.21080 -1797.32956 -0.44555 0.10144 0.12949 + Local -4083.36908 -4496.27426 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Iteration 3035( 6) --------------------------------------- +--------------------------------------- Iteration 3035( 7) --------------------------------------- +--------------------------------------- Iteration 3035( 8) --------------------------------------- +--------------------------------------- Iteration 3035( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4803.50623 -4562.10831 -4825.64195 267.36602 250.48687 58.21448 + Hartree 3132.02732 3328.55441 3065.47324 135.91767 93.63460 -34.53498 + E(xc) -1797.03906 -1797.09977 -1797.17232 -0.46076 0.09009 0.17574 + Local -4056.28034 -4491.25837 -3974.30722 -398.37765 -328.43137 -20.96677 + n-local -415.51636 -410.83771 -411.93741 10.46817 9.18185 5.57082 + augment 215.05032 213.98805 215.06805 -0.36501 -2.14273 -0.84013 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.75891961 eV + + energy without entropy= -554.75891961 energy(sigma->0) = -554.75891961 +--------------------------------------- Iteration 3036( 1) --------------------------------------- +--------------------------------------- Iteration 3036( 2) --------------------------------------- +--------------------------------------- Iteration 3036( 3) --------------------------------------- +--------------------------------------- Iteration 3036( 4) --------------------------------------- +--------------------------------------- Iteration 3036( 5) --------------------------------------- +--------------------------------------- Iteration 3036( 6) --------------------------------------- +--------------------------------------- Iteration 3036( 7) --------------------------------------- +--------------------------------------- Iteration 3036( 8) --------------------------------------- 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Iteration 3037( 1) --------------------------------------- +--------------------------------------- Iteration 3037( 2) --------------------------------------- +--------------------------------------- Iteration 3037( 3) --------------------------------------- +--------------------------------------- Iteration 3037( 4) --------------------------------------- +--------------------------------------- Iteration 3037( 5) --------------------------------------- +--------------------------------------- Iteration 3037( 6) --------------------------------------- +--------------------------------------- Iteration 3037( 7) --------------------------------------- +--------------------------------------- Iteration 3037( 8) --------------------------------------- +--------------------------------------- Iteration 3037( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3039( 5) --------------------------------------- +--------------------------------------- Iteration 3039( 6) --------------------------------------- +--------------------------------------- Iteration 3039( 7) --------------------------------------- +--------------------------------------- Iteration 3039( 8) --------------------------------------- +--------------------------------------- Iteration 3039( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.97108 -4537.09838 -4805.87514 187.72584 289.05145 45.98010 + Hartree 3077.06803 3314.20839 3083.80991 86.83719 92.45094 -25.60798 + E(xc) -1796.04101 -1796.52671 -1796.48477 -0.35796 -0.04286 0.34245 + Local -3903.76544 -4498.19826 -4013.54992 -270.67144 -360.12054 -19.72829 + n-local -421.17588 -408.11953 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--------------------------------------- +--------------------------------------- Iteration 3040( 8) --------------------------------------- +--------------------------------------- Iteration 3040( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.33597 -4535.30080 -4793.96276 167.36356 299.39614 48.22070 + Hartree 3060.96164 3314.08131 3092.33996 79.69800 91.57907 -22.87100 + E(xc) -1795.86256 -1796.35865 -1796.35013 -0.28872 -0.10003 0.37361 + Local -3865.35050 -4500.40970 -4033.49173 -244.13400 -368.16954 -24.56626 + n-local -421.57677 -408.51222 -410.54874 7.22234 13.74283 2.57917 + augment 215.14987 213.99742 214.67408 -0.34699 -2.57141 -0.81392 + Kinetic 7188.18595 7173.56359 7190.25842 0.35871 -44.40464 -16.03402 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3042( 3) --------------------------------------- +--------------------------------------- Iteration 3042( 4) --------------------------------------- +--------------------------------------- Iteration 3042( 5) --------------------------------------- +--------------------------------------- Iteration 3042( 6) --------------------------------------- +--------------------------------------- Iteration 3042( 7) --------------------------------------- +--------------------------------------- Iteration 3042( 8) --------------------------------------- +--------------------------------------- Iteration 3042( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.34765 -4545.01210 -4765.33461 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Iteration 3044( 7) --------------------------------------- +--------------------------------------- Iteration 3044( 8) --------------------------------------- +--------------------------------------- Iteration 3044( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.39688 -4571.47620 -4737.35131 131.31277 297.99055 83.40294 + Hartree 3018.53677 3305.15159 3123.01417 78.18956 83.64551 -12.53125 + E(xc) -1795.39387 -1795.71823 -1795.92472 -0.07364 -0.27420 0.33370 + Local -3779.58520 -4461.53390 -4115.72631 -208.76966 -358.41246 -66.56370 + n-local -422.07978 -412.67424 -409.52427 3.78299 15.60262 4.39864 + augment 215.04745 214.53456 214.36267 -0.42475 -2.50661 -1.08151 + Kinetic 7183.61236 7179.63932 7182.87118 -3.27625 -42.16716 -19.84509 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 3047( 3) --------------------------------------- +--------------------------------------- Iteration 3047( 4) --------------------------------------- +--------------------------------------- Iteration 3047( 5) --------------------------------------- +--------------------------------------- Iteration 3047( 6) --------------------------------------- +--------------------------------------- Iteration 3047( 7) --------------------------------------- +--------------------------------------- Iteration 3047( 8) --------------------------------------- +--------------------------------------- Iteration 3047( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.08530 -4628.69059 -4706.18262 165.38354 245.98234 110.24937 + Hartree 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Iteration 3048( 5) --------------------------------------- +--------------------------------------- Iteration 3048( 6) --------------------------------------- +--------------------------------------- Iteration 3048( 7) --------------------------------------- +--------------------------------------- Iteration 3048( 8) --------------------------------------- +--------------------------------------- Iteration 3048( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4956.36315 -4648.01957 -4699.11578 183.80006 227.82302 112.84747 + Hartree 3009.86114 3268.82186 3141.10067 90.75383 89.20564 -8.31559 + E(xc) -1795.09645 -1795.25584 -1795.57229 -0.16088 -0.01443 0.14920 + Local -3780.51487 -4354.68984 -4167.60534 -268.43572 -305.76403 -97.72544 + n-local -421.07499 -416.91917 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--------------------------------------- +--------------------------------------- Iteration 3049( 8) --------------------------------------- +--------------------------------------- Iteration 3049( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.41790 -4665.08156 -4693.75797 202.65840 213.10609 111.06645 + Hartree 3007.24376 3258.46270 3146.40444 92.46308 95.01088 -8.43119 + E(xc) -1795.11112 -1795.22190 -1795.55277 -0.20667 0.07846 0.11561 + Local -3780.95338 -4328.32949 -4177.98265 -286.94246 -300.07275 -96.23314 + n-local -420.34800 -417.56262 -409.96558 8.77558 6.35527 7.72482 + augment 214.81702 215.14998 214.33166 -1.12146 -1.47276 -1.14312 + Kinetic 7179.20185 7184.89223 7177.67605 -12.72711 -28.20552 -19.27201 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3051( 3) --------------------------------------- +--------------------------------------- Iteration 3051( 4) --------------------------------------- +--------------------------------------- Iteration 3051( 5) --------------------------------------- +--------------------------------------- Iteration 3051( 6) --------------------------------------- +--------------------------------------- Iteration 3051( 7) --------------------------------------- +--------------------------------------- Iteration 3051( 8) --------------------------------------- +--------------------------------------- Iteration 3051( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.08075 -4686.39186 -4687.90247 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--------------------------------------- +--------------------------------------- Iteration 3052( 5) --------------------------------------- +--------------------------------------- Iteration 3052( 6) --------------------------------------- +--------------------------------------- Iteration 3052( 7) --------------------------------------- +--------------------------------------- Iteration 3052( 8) --------------------------------------- +--------------------------------------- Iteration 3052( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.07952 -4688.16759 -4686.86977 246.49202 200.14907 80.81772 + Hartree 2991.75980 3235.07817 3167.57060 94.17186 118.06884 -11.16290 + E(xc) -1795.21743 -1795.36637 -1795.59886 -0.30754 0.29001 0.07373 + Local -3761.26555 -4281.85807 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Iteration 3053( 6) --------------------------------------- +--------------------------------------- Iteration 3053( 7) --------------------------------------- +--------------------------------------- Iteration 3053( 8) --------------------------------------- +--------------------------------------- Iteration 3053( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.59295 -4683.26177 -4686.41759 253.09918 206.57024 64.36677 + Hartree 2984.21441 3232.76423 3175.63456 94.35769 126.28526 -12.77351 + E(xc) -1795.26580 -1795.48909 -1795.65201 -0.31710 0.33405 0.07829 + Local -3746.19497 -4283.46268 -4217.26262 -333.52431 -331.58414 -49.91247 + n-local -419.25242 -415.33836 -410.83127 12.41172 1.31312 5.38311 + augment 214.69828 214.98584 214.36149 -1.44890 -0.89530 -0.76328 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.86791174 eV + + energy without entropy= -554.86791174 energy(sigma->0) = -554.86791174 +--------------------------------------- Iteration 3054( 1) --------------------------------------- +--------------------------------------- Iteration 3054( 2) --------------------------------------- +--------------------------------------- Iteration 3054( 3) --------------------------------------- +--------------------------------------- Iteration 3054( 4) --------------------------------------- +--------------------------------------- Iteration 3054( 5) --------------------------------------- +--------------------------------------- Iteration 3054( 6) --------------------------------------- +--------------------------------------- Iteration 3054( 7) --------------------------------------- +--------------------------------------- Iteration 3054( 8) --------------------------------------- +--------------------------------------- Iteration 3054( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.44713 -4672.12501 -4686.16422 254.37385 217.96317 46.40690 + Hartree 2975.92833 3234.18730 3183.16623 94.78005 134.46497 -14.71881 + E(xc) -1795.32233 -1795.62755 -1795.72649 -0.30742 0.36519 0.08788 + Local -3727.26237 -4294.82523 -4226.13879 -335.21050 -351.25905 -31.50484 + n-local -419.26632 -413.61942 -410.77699 12.26594 0.87693 4.37225 + augment 214.68931 214.82784 214.34892 -1.42928 -0.86253 -0.64960 + Kinetic 7180.25573 7183.46240 7180.89893 -16.53311 -20.33172 -11.81893 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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--------------------------------------- +--------------------------------------- Iteration 3057( 6) --------------------------------------- +--------------------------------------- Iteration 3057( 7) --------------------------------------- +--------------------------------------- Iteration 3057( 8) --------------------------------------- +--------------------------------------- Iteration 3057( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5016.82417 -4614.85114 -4689.18872 228.85894 279.63337 -4.99141 + Hartree 2953.35634 3254.99802 3194.27413 99.72685 157.92809 -23.56512 + E(xc) -1795.45189 -1795.94691 -1795.95450 -0.16492 0.34602 0.10927 + Local -3663.41113 -4369.06712 -4236.71255 -319.27613 -432.76240 25.14466 + n-local -420.57503 -409.64624 -410.61488 8.74420 2.97647 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--------------------------------------- +--------------------------------------- Iteration 3058( 8) --------------------------------------- +--------------------------------------- Iteration 3058( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.06313 -4591.79795 -4693.67640 215.19619 308.15316 -18.40971 + Hartree 2949.44545 3264.16442 3192.86596 102.28898 165.34518 -28.00982 + E(xc) -1795.52233 -1796.06311 -1796.04697 -0.11105 0.29430 0.10852 + Local -3647.49165 -4399.68284 -4231.59646 -310.53316 -466.08942 42.26562 + n-local -421.01227 -408.52253 -410.83020 7.15239 4.69504 1.56222 + augment 214.77987 214.12594 214.50514 -0.95744 -1.27309 -0.32691 + Kinetic 7184.41403 7176.79096 7187.45894 -11.54064 -25.46146 -6.86019 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3060( 3) --------------------------------------- +--------------------------------------- Iteration 3060( 4) --------------------------------------- +--------------------------------------- Iteration 3060( 5) --------------------------------------- +--------------------------------------- Iteration 3060( 6) --------------------------------------- +--------------------------------------- Iteration 3060( 7) --------------------------------------- +--------------------------------------- Iteration 3060( 8) --------------------------------------- +--------------------------------------- Iteration 3060( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5048.22403 -4542.21393 -4711.24601 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Iteration 3062( 7) --------------------------------------- +--------------------------------------- Iteration 3062( 8) --------------------------------------- +--------------------------------------- Iteration 3062( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.19902 -4492.37246 -4739.74516 180.82695 432.31084 -31.38871 + Hartree 2950.74421 3304.31807 3167.79753 102.98373 198.04431 -49.67918 + E(xc) -1796.15791 -1796.71300 -1796.57932 -0.13505 0.06441 -0.00043 + Local -3625.49689 -4530.96587 -4164.99001 -281.92683 -610.43791 78.20489 + n-local -420.80287 -403.25813 -412.13572 5.32445 12.19983 3.30405 + augment 214.91845 213.22558 214.89041 -0.57821 -2.15753 -0.35863 + Kinetic 7192.10671 7167.87653 7197.37826 -5.56210 -36.46418 -6.47150 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3065( 5) --------------------------------------- +--------------------------------------- Iteration 3065( 6) --------------------------------------- +--------------------------------------- Iteration 3065( 7) --------------------------------------- +--------------------------------------- Iteration 3065( 8) --------------------------------------- +--------------------------------------- Iteration 3065( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.42253 -4429.43632 -4783.50561 182.12222 486.09761 7.10934 + Hartree 2941.01695 3337.33662 3145.56789 89.15641 216.38013 -54.44722 + E(xc) -1796.20624 -1796.48722 -1796.44469 -0.32654 -0.01350 -0.14462 + Local -3600.34540 -4622.55276 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Iteration 3066( 6) --------------------------------------- +--------------------------------------- Iteration 3066( 7) --------------------------------------- +--------------------------------------- Iteration 3066( 8) --------------------------------------- +--------------------------------------- Iteration 3066( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.77995 -4410.52784 -4792.75557 184.46248 487.79321 23.61707 + Hartree 2935.08364 3348.73128 3141.75530 84.81365 217.74904 -52.08685 + E(xc) -1796.30732 -1796.50402 -1796.49292 -0.37888 -0.02206 -0.18148 + Local -3587.04919 -4651.58500 -4091.13064 -265.18187 -678.93635 31.88699 + n-local -420.03318 -403.31087 -414.64712 8.73911 14.94040 7.74922 + augment 215.25603 212.68985 215.46787 -0.58259 -2.55814 -0.57402 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.86696386 eV + + energy without entropy= -554.86696386 energy(sigma->0) = -554.86696386 +--------------------------------------- Iteration 3067( 1) --------------------------------------- +--------------------------------------- Iteration 3067( 2) --------------------------------------- +--------------------------------------- Iteration 3067( 3) --------------------------------------- +--------------------------------------- Iteration 3067( 4) --------------------------------------- +--------------------------------------- Iteration 3067( 5) --------------------------------------- +--------------------------------------- Iteration 3067( 6) --------------------------------------- +--------------------------------------- Iteration 3067( 7) --------------------------------------- +--------------------------------------- Iteration 3067( 8) 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Iteration 3069( 3) --------------------------------------- +--------------------------------------- Iteration 3069( 4) --------------------------------------- +--------------------------------------- Iteration 3069( 5) --------------------------------------- +--------------------------------------- Iteration 3069( 6) --------------------------------------- +--------------------------------------- Iteration 3069( 7) --------------------------------------- +--------------------------------------- Iteration 3069( 8) --------------------------------------- +--------------------------------------- Iteration 3069( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5110.60765 -4355.10498 -4804.95428 196.53838 437.66451 56.11959 + Hartree 2916.90887 3384.78358 3136.25479 83.53576 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--------------------------------------- +--------------------------------------- Iteration 3070( 6) --------------------------------------- +--------------------------------------- Iteration 3070( 7) --------------------------------------- +--------------------------------------- Iteration 3070( 8) --------------------------------------- +--------------------------------------- Iteration 3070( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5122.36511 -4337.90043 -4806.73714 202.85113 404.94492 57.61774 + Hartree 2911.57351 3397.51820 3133.23940 88.11312 195.24271 -35.21614 + E(xc) -1796.82632 -1796.87006 -1796.91765 -0.43906 0.08088 -0.11924 + Local -3523.42420 -4769.21329 -4071.74120 -285.21022 -579.74741 -18.02515 + n-local -419.16232 -400.93719 -414.44439 9.94716 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--------------------------------------- +--------------------------------------- Iteration 3071( 8) --------------------------------------- +--------------------------------------- Iteration 3071( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5133.98756 -4322.22712 -4808.29125 210.33150 367.02618 54.96444 + Hartree 2907.18511 3410.58803 3128.91707 94.93540 183.40586 -32.87992 + E(xc) -1796.70539 -1796.73524 -1796.80525 -0.41393 0.11812 -0.06649 + Local -3507.64493 -4797.91189 -4065.74316 -299.60520 -533.05110 -18.49520 + n-local -420.06010 -401.30523 -414.68980 9.57628 8.98449 7.18410 + augment 215.43774 212.21359 215.84884 -0.64874 -1.95704 -0.68228 + Kinetic 7200.00895 7148.83329 7212.28393 -3.85934 -35.41732 -11.03838 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3073( 3) --------------------------------------- +--------------------------------------- Iteration 3073( 4) --------------------------------------- +--------------------------------------- Iteration 3073( 5) --------------------------------------- +--------------------------------------- Iteration 3073( 6) --------------------------------------- +--------------------------------------- Iteration 3073( 7) --------------------------------------- +--------------------------------------- Iteration 3073( 8) --------------------------------------- +--------------------------------------- Iteration 3073( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.12877 -4297.19491 -4811.34366 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Iteration 3075( 7) --------------------------------------- +--------------------------------------- Iteration 3075( 8) --------------------------------------- +--------------------------------------- Iteration 3075( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5154.99295 -4281.99071 -4816.79249 238.39821 213.97564 30.32280 + Hartree 2906.47786 3455.25188 3108.69076 127.26487 133.26515 -36.38249 + E(xc) -1795.83091 -1795.81911 -1795.97443 -0.32117 0.21288 0.07788 + Local -3486.06000 -4885.43538 -4033.85152 -361.10645 -342.06103 7.84341 + n-local -422.39263 -403.19533 -414.37465 8.20707 2.87102 5.28373 + augment 215.42536 212.18158 215.61067 -0.53948 -1.24035 -0.75388 + Kinetic 7196.62759 7145.70005 7207.67069 -2.46287 -25.89939 -12.77122 + Fock 0.00000 0.00000 0.00000 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Iteration 3078( 4) --------------------------------------- +--------------------------------------- Iteration 3078( 5) --------------------------------------- +--------------------------------------- Iteration 3078( 6) --------------------------------------- +--------------------------------------- Iteration 3078( 7) --------------------------------------- +--------------------------------------- Iteration 3078( 8) --------------------------------------- +--------------------------------------- Iteration 3078( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.79540 -4281.40489 -4836.62720 230.19012 158.75358 26.22682 + Hartree 2905.15323 3458.08080 3103.62724 129.49451 110.86935 -38.44663 + E(xc) -1795.15923 -1795.02806 -1795.15319 -0.33132 0.22741 0.18728 + Local 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Iteration 3079( 6) --------------------------------------- +--------------------------------------- Iteration 3079( 7) --------------------------------------- +--------------------------------------- Iteration 3079( 8) --------------------------------------- +--------------------------------------- Iteration 3079( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.58485 -4284.37388 -4844.16860 219.50395 157.22892 30.98913 + Hartree 2899.66294 3452.58568 3105.45146 124.20661 106.08234 -37.27483 + E(xc) -1794.88231 -1794.68506 -1794.78515 -0.33382 0.20460 0.22448 + Local -3482.47121 -4883.20781 -4002.83160 -341.64201 -260.46428 8.33640 + n-local -420.48319 -404.67618 -416.87691 7.29680 1.51522 3.89943 + augment 215.06531 212.18340 215.31700 -0.21912 -1.15687 -0.85049 + 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Iteration 3083( 5) --------------------------------------- +--------------------------------------- Iteration 3083( 6) --------------------------------------- +--------------------------------------- Iteration 3083( 7) --------------------------------------- +--------------------------------------- Iteration 3083( 8) --------------------------------------- +--------------------------------------- Iteration 3083( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5207.97686 -4259.43020 -4850.80623 151.73302 209.52206 75.87483 + Hartree 2867.68717 3433.77862 3116.59853 95.38064 88.91726 -21.43381 + E(xc) -1794.13565 -1794.04024 -1793.96380 -0.25601 -0.03186 0.27161 + Local -3392.79823 -4885.97799 -4008.01229 -250.32427 -283.99886 -49.01718 + n-local -422.23703 -402.75827 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--------------------------------------- +--------------------------------------- Iteration 3084( 8) --------------------------------------- +--------------------------------------- Iteration 3084( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5236.82373 -4241.48843 -4846.19937 134.52592 225.95436 87.51668 + Hartree 2861.69667 3434.81709 3114.22625 91.85302 82.89715 -14.53100 + E(xc) -1794.01441 -1794.05666 -1793.94409 -0.21106 -0.11059 0.27736 + Local -3360.57140 -4903.14811 -4009.26664 -231.05496 -291.01761 -66.98890 + n-local -424.35070 -401.32578 -418.43980 3.16123 10.15138 5.28570 + augment 215.38523 211.94523 215.11209 0.21954 -2.15352 -1.12830 + Kinetic 7191.96558 7138.80902 7194.02977 7.87646 -38.61210 -20.03463 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3086( 3) --------------------------------------- +--------------------------------------- Iteration 3086( 4) --------------------------------------- +--------------------------------------- Iteration 3086( 5) --------------------------------------- +--------------------------------------- Iteration 3086( 6) --------------------------------------- +--------------------------------------- Iteration 3086( 7) --------------------------------------- +--------------------------------------- Iteration 3086( 8) --------------------------------------- +--------------------------------------- Iteration 3086( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5295.65797 -4202.56993 -4833.39143 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3091( 5) --------------------------------------- +--------------------------------------- Iteration 3091( 6) --------------------------------------- +--------------------------------------- Iteration 3091( 7) --------------------------------------- +--------------------------------------- Iteration 3091( 8) --------------------------------------- +--------------------------------------- Iteration 3091( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5322.85990 -4183.65599 -4798.97382 132.17623 193.80975 46.11384 + Hartree 2868.39235 3474.96669 3074.91618 110.84709 30.84107 -17.32507 + E(xc) -1794.27353 -1794.52175 -1794.84197 0.02663 -0.30759 0.34594 + Local -3291.85666 -5003.97015 -4004.14235 -246.88533 -202.85655 -27.76868 + n-local -432.80960 -403.01223 -410.24862 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--------------------------------------- +--------------------------------------- Iteration 3092( 8) --------------------------------------- +--------------------------------------- Iteration 3092( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5299.05813 -4197.51707 -4799.72054 154.07692 173.82446 25.58422 + Hartree 2873.36074 3474.98287 3078.04875 113.10674 29.81489 -32.47696 + E(xc) -1794.54938 -1794.68551 -1795.01855 -0.02962 -0.25505 0.30762 + Local -3318.59461 -4992.14929 -4006.75472 -268.16873 -184.61470 7.63006 + n-local -431.17908 -404.09059 -410.43485 1.93367 11.79365 2.28535 + augment 216.32298 212.78597 214.47044 -0.19481 -2.20244 -0.65558 + Kinetic 7201.49638 7150.41630 7182.41946 -0.59633 -38.14254 -14.28542 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3094( 3) --------------------------------------- +--------------------------------------- Iteration 3094( 4) --------------------------------------- +--------------------------------------- Iteration 3094( 5) --------------------------------------- +--------------------------------------- Iteration 3094( 6) --------------------------------------- +--------------------------------------- Iteration 3094( 7) --------------------------------------- +--------------------------------------- Iteration 3094( 8) --------------------------------------- +--------------------------------------- Iteration 3094( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5231.16556 -4236.89419 -4811.34926 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--------------------------------------- +--------------------------------------- Iteration 3095( 5) --------------------------------------- +--------------------------------------- Iteration 3095( 6) --------------------------------------- +--------------------------------------- Iteration 3095( 7) --------------------------------------- +--------------------------------------- Iteration 3095( 8) --------------------------------------- +--------------------------------------- Iteration 3095( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5193.71305 -4261.09252 -4818.95738 241.51867 123.91476 -37.40219 + Hartree 2894.73303 3460.45484 3092.37084 121.84652 36.20147 -82.05529 + E(xc) -1795.33415 -1795.11171 -1795.29715 -0.27056 -0.09645 0.20819 + Local -3436.30665 -4919.59787 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Iteration 3096( 6) --------------------------------------- +--------------------------------------- Iteration 3096( 7) --------------------------------------- +--------------------------------------- Iteration 3096( 8) --------------------------------------- +--------------------------------------- Iteration 3096( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5158.98929 -4286.93441 -4824.76828 271.67273 113.79439 -55.08050 + Hartree 2903.96422 3452.13822 3094.66177 126.23927 39.18389 -94.73216 + E(xc) -1795.44689 -1795.13838 -1795.29612 -0.35166 -0.06633 0.19785 + Local -3477.75966 -4887.23275 -4002.81564 -386.63748 -144.00265 150.06145 + n-local -420.78139 -407.41846 -413.65577 10.66601 5.98410 2.58827 + augment 215.60763 213.29382 214.44110 -0.97351 -1.56172 -0.53164 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.40553577 eV + + energy without entropy= -554.40553577 energy(sigma->0) = -554.40553577 +--------------------------------------- Iteration 3097( 1) --------------------------------------- +--------------------------------------- Iteration 3097( 2) --------------------------------------- +--------------------------------------- Iteration 3097( 3) --------------------------------------- +--------------------------------------- Iteration 3097( 4) --------------------------------------- +--------------------------------------- Iteration 3097( 5) --------------------------------------- +--------------------------------------- Iteration 3097( 6) --------------------------------------- +--------------------------------------- Iteration 3097( 7) --------------------------------------- +--------------------------------------- Iteration 3097( 8) --------------------------------------- +--------------------------------------- Iteration 3097( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.15896 -4312.73122 -4826.93806 298.41793 108.02108 -69.24603 + Hartree 2913.70406 3443.34595 3094.74310 131.07223 42.10802 -103.60635 + E(xc) -1795.48010 -1795.12498 -1795.28816 -0.42591 -0.04921 0.19915 + Local -3514.67703 -4854.34316 -4000.70526 -416.02562 -142.34141 172.81771 + n-local -419.43448 -408.25092 -413.85651 12.57484 5.28491 2.33758 + augment 215.47375 213.37373 214.40421 -1.11766 -1.47320 -0.49647 + Kinetic 7196.49460 7162.62666 7182.19457 -13.00904 -28.38411 -12.10949 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.69466 5.66888 11.32670 11.48677 -16.83391 -10.10389 + in kB 40.13406 10.02505 20.03055 20.31362 -29.76970 -17.86809 + external pressure = 23.40 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 1.203029 0.269868 2.554816 + 4.68565 4.97061 3.22385 2.267011 0.858303 -2.988627 + -4.82460 8.48914 6.96837 0.606645 -0.811304 -0.813157 + -0.40499 1.69708 2.96893 2.674629 1.090415 -2.018533 + 2.74114 2.47056 9.74142 -1.873570 0.747191 -0.592514 + -3.57245 8.12432 9.66993 1.358839 -0.757840 -2.140001 + 7.48989 0.30274 4.81807 -0.652021 0.362115 0.232789 + 2.98058 3.99787 5.23928 -0.022227 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+--------------------------------------- Iteration 3098( 1) --------------------------------------- +--------------------------------------- Iteration 3098( 2) --------------------------------------- +--------------------------------------- Iteration 3098( 3) --------------------------------------- +--------------------------------------- Iteration 3098( 4) --------------------------------------- +--------------------------------------- Iteration 3098( 5) --------------------------------------- +--------------------------------------- Iteration 3098( 6) --------------------------------------- +--------------------------------------- Iteration 3098( 7) --------------------------------------- +--------------------------------------- Iteration 3098( 8) --------------------------------------- +--------------------------------------- Iteration 3098( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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5.46442 0.881525 -0.769752 -0.015351 + 1.89679 3.44325 0.08651 1.296833 -0.537099 -0.955982 + 4.50256 4.88028 8.14720 0.106378 -0.887336 1.113477 + 0.74369 8.01520 8.81589 -0.908646 1.584802 -0.564360 + 1.47338 3.38702 5.50719 0.344311 -0.411179 1.091034 + 4.27461 1.48512 1.12611 0.008711 0.663305 -0.078639 + ----------------------------------------------------------------------------------- + total drift: 0.212590 0.194513 -0.156342 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.51633622 eV + + energy without entropy= -554.51633622 energy(sigma->0) = -554.51633622 +--------------------------------------- Iteration 3099( 1) --------------------------------------- +--------------------------------------- Iteration 3099( 2) --------------------------------------- +--------------------------------------- Iteration 3099( 3) --------------------------------------- +--------------------------------------- Iteration 3099( 4) --------------------------------------- +--------------------------------------- Iteration 3099( 5) --------------------------------------- +--------------------------------------- Iteration 3099( 6) --------------------------------------- +--------------------------------------- Iteration 3099( 7) --------------------------------------- +--------------------------------------- Iteration 3099( 8) --------------------------------------- +--------------------------------------- Iteration 3099( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.34315 -4355.69864 -4818.07928 332.89002 111.49504 -85.32733 + Hartree 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Iteration 3100( 5) --------------------------------------- +--------------------------------------- Iteration 3100( 6) --------------------------------------- +--------------------------------------- Iteration 3100( 7) --------------------------------------- +--------------------------------------- Iteration 3100( 8) --------------------------------------- +--------------------------------------- Iteration 3100( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.29421 -4369.00252 -4808.45968 338.03860 122.00031 -88.44403 + Hartree 2940.23354 3424.82719 3083.93139 146.42102 53.54484 -108.28346 + E(xc) -1795.37055 -1795.15898 -1795.45463 -0.51369 -0.04202 0.24219 + Local -3577.57123 -4783.07072 -4004.46910 -469.50843 -167.85718 195.89866 + n-local -420.28972 -409.79520 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3103( 2) --------------------------------------- +--------------------------------------- Iteration 3103( 3) --------------------------------------- +--------------------------------------- Iteration 3103( 4) --------------------------------------- +--------------------------------------- Iteration 3103( 5) --------------------------------------- +--------------------------------------- Iteration 3103( 6) --------------------------------------- +--------------------------------------- Iteration 3103( 7) --------------------------------------- +--------------------------------------- Iteration 3103( 8) --------------------------------------- +--------------------------------------- Iteration 3103( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.58195 -4367.84956 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--------------------------------------- +--------------------------------------- Iteration 3104( 5) --------------------------------------- +--------------------------------------- Iteration 3104( 6) --------------------------------------- +--------------------------------------- Iteration 3104( 7) --------------------------------------- +--------------------------------------- Iteration 3104( 8) --------------------------------------- +--------------------------------------- Iteration 3104( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.03638 -4358.19454 -4762.90721 305.64818 235.62266 -101.24705 + Hartree 2951.11912 3430.99390 3077.07565 175.88499 96.25478 -111.65373 + E(xc) -1795.22593 -1795.61615 -1795.94615 -0.19878 -0.14541 0.27317 + Local -3551.94534 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Iteration 3105( 6) --------------------------------------- +--------------------------------------- Iteration 3105( 7) --------------------------------------- +--------------------------------------- Iteration 3105( 8) --------------------------------------- +--------------------------------------- Iteration 3105( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5150.01148 -4348.84026 -4752.69090 297.87485 279.57028 -109.28295 + Hartree 2949.58933 3432.07987 3085.23031 185.37828 114.79022 -119.34681 + E(xc) -1795.21603 -1795.75349 -1796.00257 -0.13087 -0.18847 0.25517 + Local -3539.87785 -4807.26652 -4055.81042 -480.41779 -376.12760 228.45517 + n-local -428.39877 -406.26923 -405.96717 6.34634 11.51888 0.82173 + augment 215.92557 213.61014 214.01226 -0.68807 -2.27580 -0.39573 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--------------------------------------- +--------------------------------------- Iteration 3106( 8) --------------------------------------- +--------------------------------------- Iteration 3106( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.96947 -4343.16870 -4742.64674 294.90659 325.79642 -119.07066 + Hartree 2948.12945 3430.29658 3097.81219 195.20827 135.98708 -129.11191 + E(xc) -1795.21341 -1795.86426 -1796.01494 -0.09148 -0.22503 0.22327 + Local -3532.44514 -4809.35092 -4079.10883 -488.72612 -440.96404 248.54920 + n-local -429.45088 -405.52972 -406.49321 5.28597 13.14886 1.18278 + augment 216.05407 213.58795 214.08551 -0.59057 -2.44082 -0.40237 + Kinetic 7199.07457 7168.22915 7178.30983 -6.65028 -40.10124 -9.74366 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3108( 3) --------------------------------------- +--------------------------------------- Iteration 3108( 4) --------------------------------------- +--------------------------------------- Iteration 3108( 5) --------------------------------------- +--------------------------------------- Iteration 3108( 6) --------------------------------------- +--------------------------------------- Iteration 3108( 7) --------------------------------------- +--------------------------------------- Iteration 3108( 8) --------------------------------------- +--------------------------------------- Iteration 3108( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5149.12582 -4351.62855 -4724.20448 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7) --------------------------------------- +--------------------------------------- Iteration 3110( 8) --------------------------------------- +--------------------------------------- Iteration 3110( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.34035 -4386.31032 -4714.10725 334.67456 469.57447 -151.82811 + Hartree 2964.99913 3390.89977 3156.47249 227.07650 215.77932 -158.28356 + E(xc) -1795.27597 -1795.90578 -1795.78450 -0.18708 -0.23699 0.06263 + Local -3594.60219 -4722.97399 -4170.22559 -559.12502 -659.71948 311.74168 + n-local -428.51488 -405.69781 -410.41326 6.10839 16.50465 2.55098 + augment 216.23877 213.66907 214.33430 -0.50008 -2.75143 -0.38844 + Kinetic 7200.51238 7166.96977 7178.31806 -3.74951 -42.84868 -8.40470 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3112( 3) --------------------------------------- +--------------------------------------- Iteration 3112( 4) --------------------------------------- +--------------------------------------- Iteration 3112( 5) --------------------------------------- +--------------------------------------- Iteration 3112( 6) --------------------------------------- +--------------------------------------- Iteration 3112( 7) --------------------------------------- +--------------------------------------- Iteration 3112( 8) --------------------------------------- +--------------------------------------- Iteration 3112( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.23097 -4433.42506 -4716.86938 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Iteration 3114( 7) --------------------------------------- +--------------------------------------- Iteration 3114( 8) --------------------------------------- +--------------------------------------- Iteration 3114( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.14644 -4481.12330 -4723.94030 401.07936 452.67151 -115.33731 + Hartree 3020.27883 3337.15759 3162.86244 227.78534 222.45881 -126.32637 + E(xc) -1795.54225 -1795.84050 -1795.55266 -0.52263 -0.02814 0.01391 + Local -3756.51775 -4576.09876 -4169.16290 -618.44655 -654.09700 243.06633 + n-local -422.79639 -407.42888 -413.51760 12.66380 12.83644 3.33960 + augment 215.94223 213.64304 214.41214 -0.79070 -2.40786 -0.48290 + Kinetic 7200.96275 7166.58765 7178.78469 -4.53374 -38.70245 -9.84203 + Fock 0.00000 0.00000 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free energy TOTEN = -554.55496698 eV + + energy without entropy= -554.55496698 energy(sigma->0) = -554.55496698 +--------------------------------------- Iteration 3115( 1) --------------------------------------- +--------------------------------------- Iteration 3115( 2) --------------------------------------- +--------------------------------------- Iteration 3115( 3) --------------------------------------- +--------------------------------------- Iteration 3115( 4) --------------------------------------- +--------------------------------------- Iteration 3115( 5) --------------------------------------- +--------------------------------------- Iteration 3115( 6) --------------------------------------- +--------------------------------------- Iteration 3115( 7) --------------------------------------- +--------------------------------------- Iteration 3115( 8) --------------------------------------- +--------------------------------------- Iteration 3115( 9) 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--------------------------------------- +--------------------------------------- Iteration 3118( 6) --------------------------------------- +--------------------------------------- Iteration 3118( 7) --------------------------------------- +--------------------------------------- Iteration 3118( 8) --------------------------------------- +--------------------------------------- Iteration 3118( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.64730 -4569.73341 -4695.24848 384.05360 341.37505 -9.99405 + Hartree 3053.39739 3299.33144 3145.10063 203.99751 182.46858 -61.44669 + E(xc) -1795.67774 -1795.83322 -1795.63026 -0.54683 0.22306 0.01417 + Local -3829.90895 -4454.80261 -4177.28779 -577.39034 -511.52504 74.80987 + n-local -421.13677 -409.06412 -410.89184 13.30515 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--------------------------------------- +--------------------------------------- Iteration 3119( 8) --------------------------------------- +--------------------------------------- Iteration 3119( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.78958 -4590.33493 -4675.67904 363.46015 318.52158 15.27672 + Hartree 3054.35145 3290.19277 3146.43094 196.35156 175.24208 -49.00831 + E(xc) -1795.70159 -1795.86498 -1795.70577 -0.48309 0.26858 0.02135 + Local -3826.88162 -4426.31879 -4197.06962 -550.87309 -483.50083 37.69759 + n-local -421.46387 -409.53065 -409.66156 12.05450 5.16986 6.15663 + augment 215.72025 213.64367 214.03492 -0.61479 -1.57560 -0.90714 + Kinetic 7202.78367 7167.78513 7177.42243 -2.77271 -29.45584 -15.42139 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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= -554.63039927 eV + + energy without entropy= -554.63039927 energy(sigma->0) = -554.63039927 +--------------------------------------- Iteration 3120( 1) --------------------------------------- +--------------------------------------- Iteration 3120( 2) --------------------------------------- +--------------------------------------- Iteration 3120( 3) --------------------------------------- +--------------------------------------- Iteration 3120( 4) --------------------------------------- +--------------------------------------- Iteration 3120( 5) --------------------------------------- +--------------------------------------- Iteration 3120( 6) --------------------------------------- +--------------------------------------- Iteration 3120( 7) --------------------------------------- +--------------------------------------- Iteration 3120( 8) --------------------------------------- +--------------------------------------- Iteration 3120( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.57846 -4609.50866 -4653.30742 339.15175 303.18053 36.75669 + Hartree 3053.53539 3281.14671 3150.95384 188.13769 171.07386 -39.94360 + E(xc) -1795.75046 -1795.92754 -1795.81753 -0.41131 0.29893 0.02912 + Local -3819.44923 -4399.27450 -4222.85022 -520.32064 -465.64778 7.73253 + n-local -421.96892 -409.97466 -408.23733 10.63956 4.14557 6.72735 + augment 215.76815 213.69974 213.94912 -0.50660 -1.45503 -0.98702 + Kinetic 7203.49450 7168.55829 7176.73419 -1.73798 -28.22858 -16.63491 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.82377 5.49220 18.19745 14.95246 -16.63250 -6.31984 + in kB 38.59396 9.71260 32.18103 26.44248 -29.41352 -11.17623 + external pressure = 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3121( 2) --------------------------------------- +--------------------------------------- Iteration 3121( 3) --------------------------------------- +--------------------------------------- Iteration 3121( 4) --------------------------------------- +--------------------------------------- Iteration 3121( 5) --------------------------------------- +--------------------------------------- Iteration 3121( 6) --------------------------------------- +--------------------------------------- Iteration 3121( 7) --------------------------------------- +--------------------------------------- Iteration 3121( 8) --------------------------------------- +--------------------------------------- Iteration 3121( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.89529 -4626.70337 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--------------------------------------- +--------------------------------------- Iteration 3122( 5) --------------------------------------- +--------------------------------------- Iteration 3122( 6) --------------------------------------- +--------------------------------------- Iteration 3122( 7) --------------------------------------- +--------------------------------------- Iteration 3122( 8) --------------------------------------- +--------------------------------------- Iteration 3122( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.80257 -4641.29765 -4609.27467 286.63838 302.58069 65.80063 + Hartree 3051.31166 3264.58683 3165.48621 170.13070 172.12157 -32.63357 + E(xc) -1795.94807 -1796.14269 -1796.16400 -0.26758 0.28099 0.02276 + Local -3804.22053 -4353.04322 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Iteration 3123( 6) --------------------------------------- +--------------------------------------- Iteration 3123( 7) --------------------------------------- +--------------------------------------- Iteration 3123( 8) --------------------------------------- +--------------------------------------- Iteration 3123( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.18656 -4652.77070 -4592.58809 261.63275 317.65973 73.36078 + Hartree 3052.12915 3257.63038 3172.09239 160.47029 176.08477 -33.26476 + E(xc) -1796.08422 -1796.27790 -1796.38122 -0.19924 0.22351 0.00364 + Local -3801.74316 -4335.45993 -4301.70668 -420.96783 -484.99024 -33.25537 + n-local -423.51243 -411.38428 -403.82599 6.34318 5.36870 8.31468 + augment 216.00646 213.92216 213.69958 -0.19698 -1.43388 -1.17272 + 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3125( 1) --------------------------------------- +--------------------------------------- Iteration 3125( 2) --------------------------------------- +--------------------------------------- Iteration 3125( 3) --------------------------------------- +--------------------------------------- Iteration 3125( 4) --------------------------------------- +--------------------------------------- Iteration 3125( 5) --------------------------------------- +--------------------------------------- Iteration 3125( 6) --------------------------------------- +--------------------------------------- Iteration 3125( 7) --------------------------------------- +--------------------------------------- Iteration 3125( 8) --------------------------------------- +--------------------------------------- Iteration 3125( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3126( 3) --------------------------------------- +--------------------------------------- Iteration 3126( 4) --------------------------------------- +--------------------------------------- Iteration 3126( 5) --------------------------------------- +--------------------------------------- Iteration 3126( 6) --------------------------------------- +--------------------------------------- Iteration 3126( 7) --------------------------------------- +--------------------------------------- Iteration 3126( 8) --------------------------------------- +--------------------------------------- Iteration 3126( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.91574 -4658.42444 -4586.20934 208.64222 396.10842 72.72898 + Hartree 3067.29700 3245.98316 3170.45276 130.95366 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--------------------------------------- +--------------------------------------- Iteration 3128( 8) --------------------------------------- +--------------------------------------- Iteration 3128( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.26833 -4628.94905 -4622.55093 196.23631 443.15961 60.12710 + Hartree 3084.77379 3250.30309 3146.61046 114.02315 192.62846 -34.54575 + E(xc) -1796.47208 -1796.75717 -1796.98888 -0.08848 -0.18194 0.04982 + Local -3845.37564 -4348.77948 -4246.40266 -312.01420 -614.25385 -19.26753 + n-local -426.27720 -410.37702 -402.42534 4.05393 15.39568 7.13572 + augment 216.45865 213.92660 213.75304 0.05327 -2.24807 -1.11784 + Kinetic 7212.64233 7170.10397 7175.91747 4.26274 -37.27091 -18.99698 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3130( 3) --------------------------------------- +--------------------------------------- Iteration 3130( 4) --------------------------------------- +--------------------------------------- Iteration 3130( 5) --------------------------------------- +--------------------------------------- Iteration 3130( 6) --------------------------------------- +--------------------------------------- Iteration 3130( 7) --------------------------------------- +--------------------------------------- Iteration 3130( 8) --------------------------------------- +--------------------------------------- Iteration 3130( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.88090 -4576.23829 -4680.79414 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+--------------------------------------- Iteration 3133( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.71910 -4500.41515 -4773.37047 182.18270 449.68716 29.13645 + Hartree 3112.35605 3285.83878 3064.38518 89.83936 180.65359 -31.35042 + E(xc) -1796.35401 -1796.94063 -1796.69658 -0.11175 -0.17502 0.19889 + Local -3882.14227 -4501.84504 -4017.29765 -271.70424 -605.56954 5.65910 + n-local -427.41740 -401.82694 -408.03052 4.75102 16.58602 3.78169 + augment 216.60765 213.06892 214.11432 -0.02522 -2.48026 -0.84867 + Kinetic 7217.91647 7161.52871 7178.67374 2.71939 -40.61410 -15.71723 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.02020 16.18147 18.55083 7.65126 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+--------------------------------------- Iteration 3134( 1) --------------------------------------- +--------------------------------------- Iteration 3134( 2) --------------------------------------- +--------------------------------------- Iteration 3134( 3) --------------------------------------- +--------------------------------------- Iteration 3134( 4) --------------------------------------- +--------------------------------------- Iteration 3134( 5) --------------------------------------- +--------------------------------------- Iteration 3134( 6) --------------------------------------- +--------------------------------------- Iteration 3134( 7) --------------------------------------- +--------------------------------------- Iteration 3134( 8) --------------------------------------- +--------------------------------------- Iteration 3134( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3136( 5) --------------------------------------- +--------------------------------------- Iteration 3136( 6) --------------------------------------- +--------------------------------------- Iteration 3136( 7) --------------------------------------- +--------------------------------------- Iteration 3136( 8) --------------------------------------- +--------------------------------------- Iteration 3136( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.07250 -4489.35547 -4825.61951 178.15727 372.64259 11.73482 + Hartree 3100.77745 3284.41766 3046.59764 82.58360 172.83520 -47.51425 + E(xc) -1795.77231 -1796.31122 -1795.92538 -0.06919 0.11089 0.23372 + Local -3879.22418 -4510.81772 -3948.55040 -258.61235 -529.22504 39.25834 + n-local -426.89837 -401.42840 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7) --------------------------------------- +--------------------------------------- Iteration 3141( 8) --------------------------------------- +--------------------------------------- Iteration 3141( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4916.25136 -4581.67689 -4834.05657 223.93864 254.14385 6.25190 + Hartree 3098.41485 3252.67195 3038.17418 91.54724 155.64075 -59.92046 + E(xc) -1794.88027 -1795.08038 -1795.02836 -0.23667 0.29665 0.19886 + Local -3924.50837 -4393.64155 -3928.92333 -306.68087 -405.63081 58.09845 + n-local -423.27574 -407.27737 -409.93713 9.25155 2.74812 3.68038 + augment 216.09402 212.98458 213.49887 -0.78752 -1.12491 -0.85961 + Kinetic 7212.46762 7157.46045 7167.92671 -8.48360 -22.48342 -16.41010 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3143( 3) --------------------------------------- +--------------------------------------- Iteration 3143( 4) --------------------------------------- +--------------------------------------- Iteration 3143( 5) --------------------------------------- +--------------------------------------- Iteration 3143( 6) --------------------------------------- +--------------------------------------- Iteration 3143( 7) --------------------------------------- +--------------------------------------- Iteration 3143( 8) --------------------------------------- +--------------------------------------- Iteration 3143( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.28401 -4611.08843 -4842.21850 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.53507 -4627.61414 -4853.09697 200.17147 260.46929 17.68921 + Hartree 3101.88280 3247.26844 3002.71141 93.38778 128.49900 -55.89426 + E(xc) -1794.00743 -1794.36147 -1794.46007 -0.26247 -0.07849 0.19142 + Local -3942.46499 -4345.33639 -3872.70779 -288.01286 -378.98976 44.37780 + n-local -424.81989 -410.05603 -408.97814 8.67224 8.48464 4.11407 + augment 215.90275 213.36388 213.45773 -0.65669 -1.38841 -0.97388 + Kinetic 7203.77844 7159.46893 7164.32234 -6.34017 -23.19227 -18.49816 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.50942 -0.49397 8.02132 6.95930 -6.19600 -8.99380 + in kB 30.96429 -0.87355 14.18520 12.30708 -10.95723 -15.90496 + external pressure = 14.76 kB 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--------------------------------------- +--------------------------------------- Iteration 3147( 3) --------------------------------------- +--------------------------------------- Iteration 3147( 4) --------------------------------------- +--------------------------------------- Iteration 3147( 5) --------------------------------------- +--------------------------------------- Iteration 3147( 6) --------------------------------------- +--------------------------------------- Iteration 3147( 7) --------------------------------------- +--------------------------------------- Iteration 3147( 8) --------------------------------------- +--------------------------------------- Iteration 3147( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4901.85840 -4629.26948 -4853.66998 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Iteration 3149( 7) --------------------------------------- +--------------------------------------- Iteration 3149( 8) --------------------------------------- +--------------------------------------- Iteration 3149( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.70604 -4630.31344 -4850.36937 144.74250 309.96235 16.49405 + Hartree 3075.16087 3242.98973 3020.79461 88.01233 135.20976 -65.55301 + E(xc) -1794.53495 -1794.76381 -1794.83337 -0.12995 -0.27824 0.17754 + Local -3900.57018 -4338.23427 -3896.80869 -232.62627 -429.25707 56.10950 + n-local -422.70435 -410.58095 -410.90069 4.67469 12.76550 4.65377 + augment 215.83601 213.68844 214.04468 -0.33929 -1.73547 -1.02114 + Kinetic 7200.25277 7162.04689 7169.88627 -2.88183 -27.08045 -18.66132 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.99192670 eV + + energy without entropy= -554.99192670 energy(sigma->0) = -554.99192670 +--------------------------------------- Iteration 3150( 1) --------------------------------------- +--------------------------------------- Iteration 3150( 2) --------------------------------------- +--------------------------------------- Iteration 3150( 3) --------------------------------------- +--------------------------------------- Iteration 3150( 4) --------------------------------------- +--------------------------------------- Iteration 3150( 5) --------------------------------------- +--------------------------------------- Iteration 3150( 6) --------------------------------------- +--------------------------------------- Iteration 3150( 7) --------------------------------------- +--------------------------------------- Iteration 3150( 8) --------------------------------------- +--------------------------------------- Iteration 3150( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 3151( 3) --------------------------------------- +--------------------------------------- Iteration 3151( 4) --------------------------------------- +--------------------------------------- Iteration 3151( 5) --------------------------------------- +--------------------------------------- Iteration 3151( 6) --------------------------------------- +--------------------------------------- Iteration 3151( 7) --------------------------------------- +--------------------------------------- Iteration 3151( 8) --------------------------------------- +--------------------------------------- Iteration 3151( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4926.08414 -4627.75928 -4842.05527 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Iteration 3153( 7) --------------------------------------- +--------------------------------------- Iteration 3153( 8) --------------------------------------- +--------------------------------------- Iteration 3153( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.95056 -4627.43072 -4823.74543 132.89865 340.03402 8.09369 + Hartree 3040.44032 3209.77852 3077.55453 95.36840 164.62081 -82.42668 + E(xc) -1795.24327 -1795.45406 -1795.27612 -0.11285 -0.23728 0.06487 + Local -3829.85179 -4302.80576 -3986.16902 -229.66103 -488.03067 81.42515 + n-local -422.64045 -409.62594 -415.88691 3.05442 12.19838 6.07837 + augment 216.19426 214.09575 215.01696 -0.14259 -1.78213 -0.91276 + Kinetic 7199.37218 7162.80946 7177.07356 -0.55795 -27.89515 -15.69962 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.38466724 eV + + energy without entropy= -555.38466724 energy(sigma->0) = -555.38466724 +--------------------------------------- Iteration 3154( 1) --------------------------------------- +--------------------------------------- Iteration 3154( 2) --------------------------------------- +--------------------------------------- Iteration 3154( 3) --------------------------------------- +--------------------------------------- Iteration 3154( 4) --------------------------------------- +--------------------------------------- Iteration 3154( 5) --------------------------------------- +--------------------------------------- Iteration 3154( 6) --------------------------------------- +--------------------------------------- Iteration 3154( 7) --------------------------------------- +--------------------------------------- Iteration 3154( 8) --------------------------------------- +--------------------------------------- Iteration 3154( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.94334 -4634.16447 -4808.55250 147.70801 331.77979 6.78228 + Hartree 3038.24553 3197.52956 3090.64520 101.08144 168.73505 -81.68537 + E(xc) -1795.34245 -1795.61930 -1795.39591 -0.15390 -0.18098 0.03700 + Local -3820.46175 -4282.55424 -4014.67633 -249.27914 -485.29072 81.28039 + n-local -423.34729 -408.91634 -416.04219 3.84086 10.97510 6.26634 + augment 216.26614 214.11296 215.07866 -0.16183 -1.70346 -0.82427 + Kinetic 7199.88137 7163.35518 7177.95157 -0.57752 -26.90837 -14.08717 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.07102 10.51616 5.78131 2.45792 -2.59359 -2.23077 + in kB 33.72589 18.59716 10.22387 4.34668 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3156( 4) --------------------------------------- +--------------------------------------- Iteration 3156( 5) --------------------------------------- +--------------------------------------- Iteration 3156( 6) --------------------------------------- +--------------------------------------- Iteration 3156( 7) --------------------------------------- +--------------------------------------- Iteration 3156( 8) --------------------------------------- +--------------------------------------- Iteration 3156( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.45935 -4673.70728 -4768.12234 192.52861 298.25178 3.27561 + Hartree 3042.87403 3168.24105 3108.85679 116.47461 167.77573 -70.82891 + E(xc) -1795.37330 -1795.73897 -1795.58385 -0.26800 -0.04073 0.03057 + Local -3822.31661 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Iteration 3157( 6) --------------------------------------- +--------------------------------------- Iteration 3157( 7) --------------------------------------- +--------------------------------------- Iteration 3157( 8) --------------------------------------- +--------------------------------------- Iteration 3157( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.33933 -4707.85827 -4746.27372 218.74510 276.86990 1.08462 + Hartree 3049.35982 3151.60155 3113.17511 125.44541 163.01953 -61.27508 + E(xc) -1795.31090 -1795.67228 -1795.63047 -0.33616 0.03014 0.05450 + Local -3836.28584 -4164.95412 -4095.44159 -340.82445 -431.29973 61.04976 + n-local -424.61591 -410.37379 -412.42368 7.57126 6.27432 4.71435 + augment 216.19193 214.21003 214.80813 -0.35230 -1.35715 -0.41274 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.70785577 eV + + energy without entropy= -554.70785577 energy(sigma->0) = -554.70785577 +--------------------------------------- Iteration 3158( 1) --------------------------------------- +--------------------------------------- Iteration 3158( 2) --------------------------------------- +--------------------------------------- Iteration 3158( 3) --------------------------------------- +--------------------------------------- Iteration 3158( 4) --------------------------------------- +--------------------------------------- Iteration 3158( 5) --------------------------------------- +--------------------------------------- Iteration 3158( 6) --------------------------------------- +--------------------------------------- Iteration 3158( 7) --------------------------------------- +--------------------------------------- Iteration 3158( 8) --------------------------------------- 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3159( 1) --------------------------------------- +--------------------------------------- Iteration 3159( 2) --------------------------------------- +--------------------------------------- Iteration 3159( 3) --------------------------------------- +--------------------------------------- Iteration 3159( 4) --------------------------------------- +--------------------------------------- Iteration 3159( 5) --------------------------------------- +--------------------------------------- Iteration 3159( 6) --------------------------------------- +--------------------------------------- Iteration 3159( 7) --------------------------------------- +--------------------------------------- Iteration 3159( 8) --------------------------------------- +--------------------------------------- Iteration 3159( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 3161( 6) --------------------------------------- +--------------------------------------- Iteration 3161( 7) --------------------------------------- +--------------------------------------- Iteration 3161( 8) --------------------------------------- +--------------------------------------- Iteration 3161( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.59705 -4884.51534 -4699.68434 298.33513 222.59500 10.95687 + Hartree 3090.04175 3085.63868 3107.22082 157.04213 137.04400 -10.56743 + E(xc) -1794.84691 -1794.98118 -1795.39123 -0.55084 0.09739 0.18367 + Local -3967.66152 -3934.60155 -4129.77760 -448.54577 -356.35210 -7.50975 + n-local -420.26632 -416.98985 -406.15627 12.34468 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.50752486 eV + + energy without entropy= -554.50752486 energy(sigma->0) = -554.50752486 +--------------------------------------- Iteration 3162( 1) --------------------------------------- +--------------------------------------- Iteration 3162( 2) --------------------------------------- +--------------------------------------- Iteration 3162( 3) --------------------------------------- +--------------------------------------- Iteration 3162( 4) --------------------------------------- +--------------------------------------- Iteration 3162( 5) --------------------------------------- +--------------------------------------- Iteration 3162( 6) --------------------------------------- +--------------------------------------- Iteration 3162( 7) --------------------------------------- +--------------------------------------- Iteration 3162( 8) --------------------------------------- +--------------------------------------- Iteration 3162( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4823.57357 -4921.79113 -4703.99943 304.24664 225.30478 22.94274 + Hartree 3099.35078 3071.11886 3104.01282 160.74917 133.78327 2.09550 + E(xc) -1794.64819 -1794.75002 -1795.16726 -0.57039 0.04588 0.19586 + Local -4005.76228 -3885.10472 -4122.33515 -458.04253 -355.38343 -32.58903 + n-local -418.87121 -418.25374 -406.10515 12.97497 4.92612 0.76893 + augment 215.06268 214.60776 213.96393 -0.68515 -1.07553 0.06250 + Kinetic 7187.48929 7174.99540 7172.26589 -3.75520 -18.01528 -1.29300 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3164( 3) --------------------------------------- +--------------------------------------- Iteration 3164( 4) --------------------------------------- +--------------------------------------- Iteration 3164( 5) --------------------------------------- +--------------------------------------- Iteration 3164( 6) --------------------------------------- +--------------------------------------- Iteration 3164( 7) --------------------------------------- +--------------------------------------- Iteration 3164( 8) --------------------------------------- +--------------------------------------- Iteration 3164( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4771.30512 -4973.96219 -4723.65907 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--------------------------------------------------- + free energy TOTEN = -554.44012605 eV + + energy without entropy= -554.44012605 energy(sigma->0) = -554.44012605 +--------------------------------------- Iteration 3167( 1) --------------------------------------- +--------------------------------------- Iteration 3167( 2) --------------------------------------- +--------------------------------------- Iteration 3167( 3) --------------------------------------- +--------------------------------------- Iteration 3167( 4) --------------------------------------- +--------------------------------------- Iteration 3167( 5) --------------------------------------- +--------------------------------------- Iteration 3167( 6) --------------------------------------- +--------------------------------------- Iteration 3167( 7) --------------------------------------- +--------------------------------------- Iteration 3167( 8) --------------------------------------- +--------------------------------------- Iteration 3167( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4737.40328 -4995.33299 -4754.78715 265.80980 282.68750 123.91559 + Hartree 3119.17141 3012.76428 3111.97006 154.82211 138.02494 54.48992 + E(xc) -1793.77551 -1794.11481 -1794.20024 -0.45986 -0.16464 0.20830 + Local -4105.63599 -3753.09268 -4085.26481 -416.28092 -411.92446 -179.98459 + n-local -415.57140 -417.35412 -410.36334 10.69252 9.69633 2.79629 + augment 214.13090 214.44699 213.94827 -0.70174 -1.28420 -0.27931 + Kinetic 7174.10270 7175.96890 7174.83966 -5.14637 -20.33944 -6.95201 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.79164 0.05838 12.91527 8.73554 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Iteration 3168( 1) --------------------------------------- +--------------------------------------- Iteration 3168( 2) --------------------------------------- +--------------------------------------- Iteration 3168( 3) --------------------------------------- +--------------------------------------- Iteration 3168( 4) --------------------------------------- +--------------------------------------- Iteration 3168( 5) --------------------------------------- +--------------------------------------- Iteration 3168( 6) --------------------------------------- +--------------------------------------- Iteration 3168( 7) --------------------------------------- +--------------------------------------- Iteration 3168( 8) --------------------------------------- +--------------------------------------- Iteration 3168( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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5) --------------------------------------- +--------------------------------------- Iteration 3170( 6) --------------------------------------- +--------------------------------------- Iteration 3170( 7) --------------------------------------- +--------------------------------------- Iteration 3170( 8) --------------------------------------- +--------------------------------------- Iteration 3170( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4752.77320 -4952.67559 -4787.64077 244.01597 291.43403 188.91843 + Hartree 3117.41260 3006.07332 3115.08438 155.28065 132.76580 89.80978 + E(xc) -1793.47762 -1794.17434 -1793.97707 -0.28702 -0.14320 0.32283 + Local -4090.17525 -3782.58426 -4059.54967 -397.91931 -412.81107 -277.23143 + n-local -417.88253 -413.53147 -413.42249 7.70209 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--------------------------------------- +--------------------------------------- Iteration 3171( 8) --------------------------------------- +--------------------------------------- Iteration 3171( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4760.76717 -4928.36406 -4801.57527 246.72501 286.38973 208.13362 + Hartree 3117.87927 3012.35173 3110.70859 158.82881 127.67965 101.57435 + E(xc) -1793.45483 -1794.26536 -1793.97468 -0.26911 -0.12713 0.36948 + Local -4083.46785 -3810.90533 -4042.44019 -404.33519 -401.98911 -307.62615 + n-local -419.01630 -412.29864 -414.71421 7.47142 9.74144 2.59668 + augment 214.37096 214.08515 214.43641 -0.64807 -1.40467 -0.46064 + Kinetic 7174.27465 7169.25380 7180.09500 -5.43983 -23.45642 -10.67853 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4767.12161 -4902.51670 -4816.23258 254.35800 276.94798 225.47550 + Hartree 3119.54833 3022.45287 3103.65175 163.99549 121.20631 112.10434 + E(xc) -1793.50151 -1794.39759 -1794.03655 -0.26925 -0.10222 0.40879 + Local -4079.46765 -3844.96865 -4021.68821 -416.95793 -385.71761 -334.94761 + n-local -420.15044 -411.18632 -415.58876 7.54189 9.25841 2.47746 + augment 214.50643 214.03465 214.56547 -0.67197 -1.39221 -0.47635 + Kinetic 7175.33627 7168.01256 7181.30448 -5.47528 -23.65639 -10.99584 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.92263 8.20361 8.74841 2.52094 -3.45573 -5.95371 + in kB 10.47379 14.50757 15.47100 4.45813 -6.11124 -10.52875 + external pressure = 13.48 kB 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--------------------------------------- +--------------------------------------- Iteration 3173( 3) --------------------------------------- +--------------------------------------- Iteration 3173( 4) --------------------------------------- +--------------------------------------- Iteration 3173( 5) --------------------------------------- +--------------------------------------- Iteration 3173( 6) --------------------------------------- +--------------------------------------- Iteration 3173( 7) --------------------------------------- +--------------------------------------- Iteration 3173( 8) --------------------------------------- +--------------------------------------- Iteration 3173( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4771.24463 -4877.55626 -4830.49044 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Iteration 3175( 7) --------------------------------------- +--------------------------------------- Iteration 3175( 8) --------------------------------------- +--------------------------------------- Iteration 3175( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4774.19638 -4837.98869 -4854.05056 290.50473 227.15271 260.10518 + Hartree 3127.32492 3062.55622 3074.27529 180.83693 98.17388 129.07281 + E(xc) -1793.84556 -1794.78253 -1794.41968 -0.31146 0.03070 0.46519 + Local -4081.14318 -3947.28814 -3955.37000 -468.67260 -314.69919 -384.86982 + n-local -421.02506 -409.48849 -415.33026 8.54641 6.31557 2.68966 + augment 214.77818 213.94261 214.69068 -0.74784 -1.22421 -0.53755 + Kinetic 7178.72280 7166.72211 7184.12058 -5.60920 -22.65500 -12.06527 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 3177( 3) --------------------------------------- +--------------------------------------- Iteration 3177( 4) --------------------------------------- +--------------------------------------- Iteration 3177( 5) --------------------------------------- +--------------------------------------- Iteration 3177( 6) --------------------------------------- +--------------------------------------- Iteration 3177( 7) --------------------------------------- +--------------------------------------- Iteration 3177( 8) --------------------------------------- +--------------------------------------- Iteration 3177( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4772.72705 -4817.04351 -4867.53713 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3179( 7) --------------------------------------- +--------------------------------------- Iteration 3179( 8) --------------------------------------- +--------------------------------------- Iteration 3179( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4766.45934 -4810.22292 -4870.72276 306.21913 156.49575 239.15297 + Hartree 3128.39177 3098.33478 3052.54302 166.71799 75.17097 100.52590 + E(xc) -1794.32706 -1795.04309 -1794.82888 -0.39168 0.08796 0.39524 + Local -4089.01477 -4012.89759 -3916.03683 -466.72971 -225.37353 -333.56580 + n-local -419.69402 -411.00178 -414.36976 10.83905 3.50610 4.21182 + augment 214.82038 214.00326 214.62817 -0.86298 -0.94837 -0.70404 + Kinetic 7180.58236 7169.26397 7184.54076 -6.57720 -18.64939 -14.26718 + Fock 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4762.02253 -4808.97509 -4869.32657 298.28630 142.46250 216.29160 + Hartree 3128.26757 3103.75972 3052.65410 154.61047 72.34162 84.07659 + E(xc) -1794.57082 -1795.20842 -1795.00511 -0.40399 0.08994 0.38146 + Local -4092.68297 -4020.48366 -3917.37498 -445.62037 -209.68320 -294.55294 + n-local -418.56010 -411.01575 -414.24281 11.23289 2.81965 4.24583 + augment 214.79545 214.03941 214.60838 -0.88766 -0.87324 -0.71348 + Kinetic 7181.51063 7170.73244 7184.69737 -6.89342 -17.45146 -14.44855 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.51005 9.62145 12.78319 10.32421 -10.29420 -4.71949 + in kB 23.89166 17.01493 22.60627 18.25772 -18.20464 -8.34612 + external pressure = 21.17 kB 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--------------------------------------- +--------------------------------------- Iteration 3181( 3) --------------------------------------- +--------------------------------------- Iteration 3181( 4) --------------------------------------- +--------------------------------------- Iteration 3181( 5) --------------------------------------- +--------------------------------------- Iteration 3181( 6) --------------------------------------- +--------------------------------------- Iteration 3181( 7) --------------------------------------- +--------------------------------------- Iteration 3181( 8) --------------------------------------- +--------------------------------------- Iteration 3181( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4758.04297 -4807.01112 -4866.96134 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Iteration 3183( 7) --------------------------------------- +--------------------------------------- Iteration 3183( 8) --------------------------------------- +--------------------------------------- Iteration 3183( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4757.93378 -4794.32293 -4861.98598 245.39368 111.24835 114.38499 + Hartree 3128.40224 3125.10044 3051.84148 111.90553 68.53990 25.87498 + E(xc) -1795.40764 -1795.81954 -1795.64235 -0.35469 0.14111 0.41824 + Local -4095.40985 -4059.03134 -3923.42657 -349.18211 -178.14522 -138.13677 + n-local -415.97581 -411.41681 -413.76711 10.35991 0.97028 1.89800 + augment 214.78797 214.16879 214.60158 -0.82244 -0.66239 -0.55069 + Kinetic 7185.67960 7174.63054 7185.43101 -6.37831 -14.69272 -13.46100 + Fock 0.00000 0.00000 0.00000 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Iteration 3186( 4) --------------------------------------- +--------------------------------------- Iteration 3186( 5) --------------------------------------- +--------------------------------------- Iteration 3186( 6) --------------------------------------- +--------------------------------------- Iteration 3186( 7) --------------------------------------- +--------------------------------------- Iteration 3186( 8) --------------------------------------- +--------------------------------------- Iteration 3186( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4788.28210 -4740.31681 -4857.58231 161.30882 114.27445 31.18954 + Hartree 3126.40693 3166.72841 3038.07377 81.38691 69.49855 -14.94873 + E(xc) -1795.84593 -1796.22357 -1796.16609 -0.17694 0.14225 0.44948 + Local 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Iteration 3187( 6) --------------------------------------- +--------------------------------------- Iteration 3187( 7) --------------------------------------- +--------------------------------------- Iteration 3187( 8) --------------------------------------- +--------------------------------------- Iteration 3187( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4803.29105 -4713.62948 -4857.98950 132.63058 126.14588 21.95895 + Hartree 3125.63753 3184.48254 3032.45335 75.99327 71.28693 -19.86538 + E(xc) -1795.95791 -1796.35273 -1796.35283 -0.11925 0.11160 0.42568 + Local -4050.72150 -4198.25293 -3906.32371 -208.87415 -193.75278 -4.02077 + n-local -419.02596 -410.82685 -411.75398 4.11789 2.25936 -0.14024 + augment 215.21959 214.19049 214.74893 -0.21626 -0.83005 -0.32964 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.77672020 eV + + energy without entropy= -554.77672020 energy(sigma->0) = -554.77672020 +--------------------------------------- Iteration 3188( 1) --------------------------------------- +--------------------------------------- Iteration 3188( 2) --------------------------------------- +--------------------------------------- Iteration 3188( 3) --------------------------------------- +--------------------------------------- Iteration 3188( 4) --------------------------------------- +--------------------------------------- Iteration 3188( 5) --------------------------------------- +--------------------------------------- Iteration 3188( 6) --------------------------------------- +--------------------------------------- Iteration 3188( 7) --------------------------------------- +--------------------------------------- Iteration 3188( 8) --------------------------------------- +--------------------------------------- Iteration 3188( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4818.37694 -4684.10603 -4860.69412 106.49096 142.57172 23.71735 + Hartree 3124.86075 3202.34934 3027.48180 72.51826 73.98580 -20.29535 + E(xc) -1796.08158 -1796.49437 -1796.53367 -0.07573 0.07209 0.37986 + Local -4036.02304 -4244.47114 -3898.64028 -182.13355 -210.80092 -4.97591 + n-local -420.04595 -410.11601 -411.06839 2.53938 3.45580 0.45575 + augment 215.33356 214.10494 214.79894 -0.02268 -0.97480 -0.36163 + Kinetic 7193.33246 7172.94924 7188.37495 4.38740 -18.89948 -11.02833 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 3190( 3) --------------------------------------- +--------------------------------------- Iteration 3190( 4) --------------------------------------- +--------------------------------------- Iteration 3190( 5) --------------------------------------- +--------------------------------------- Iteration 3190( 6) --------------------------------------- +--------------------------------------- Iteration 3190( 7) --------------------------------------- +--------------------------------------- Iteration 3190( 8) --------------------------------------- +--------------------------------------- Iteration 3190( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4847.23318 -4620.70572 -4875.72343 67.69493 182.96329 55.48597 + Hartree 3122.52827 3232.79402 3020.46516 68.89780 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--------------------------------------- +--------------------------------------- Iteration 3194( 3) --------------------------------------- +--------------------------------------- Iteration 3194( 4) --------------------------------------- +--------------------------------------- Iteration 3194( 5) --------------------------------------- +--------------------------------------- Iteration 3194( 6) --------------------------------------- +--------------------------------------- Iteration 3194( 7) --------------------------------------- +--------------------------------------- Iteration 3194( 8) --------------------------------------- +--------------------------------------- Iteration 3194( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.07784 -4520.40906 -4918.56780 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Iteration 3196( 7) --------------------------------------- +--------------------------------------- Iteration 3196( 8) --------------------------------------- +--------------------------------------- Iteration 3196( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.90989 -4506.81114 -4917.58616 76.39103 269.77184 196.19207 + Hartree 3105.72069 3241.83214 3020.59515 49.82195 112.61787 38.48311 + E(xc) -1795.37634 -1796.17383 -1795.59893 -0.40058 -0.04344 -0.09930 + Local -3914.84138 -4443.00196 -3840.55176 -131.15943 -364.96626 -224.32767 + n-local -427.29531 -399.76315 -416.73349 4.68014 9.46187 11.31550 + augment 216.38103 212.68850 215.12482 0.43624 -1.92791 -1.21564 + Kinetic 7207.38913 7150.40400 7188.51969 13.53308 -33.30830 -17.40417 + Fock 0.00000 0.00000 0.00000 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Iteration 3198( 2) --------------------------------------- +--------------------------------------- Iteration 3198( 3) --------------------------------------- +--------------------------------------- Iteration 3198( 4) --------------------------------------- +--------------------------------------- Iteration 3198( 5) --------------------------------------- +--------------------------------------- Iteration 3198( 6) --------------------------------------- +--------------------------------------- Iteration 3198( 7) --------------------------------------- +--------------------------------------- Iteration 3198( 8) --------------------------------------- +--------------------------------------- Iteration 3198( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.09667 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Iteration 3200( 6) --------------------------------------- +--------------------------------------- Iteration 3200( 7) --------------------------------------- +--------------------------------------- Iteration 3200( 8) --------------------------------------- +--------------------------------------- Iteration 3200( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.19448 -4545.16724 -4849.79128 146.47966 274.84507 180.27090 + Hartree 3083.80007 3222.56984 3048.91472 76.65943 123.16960 45.27325 + E(xc) -1795.08496 -1795.66800 -1795.13000 -0.43216 0.00757 0.05979 + Local -3855.58126 -4388.23129 -3929.28169 -222.96278 -382.09585 -217.32361 + n-local -427.01386 -401.21536 -414.43510 7.04557 8.45986 8.78763 + augment 216.57010 212.46710 214.42206 0.08314 -1.83783 -1.15015 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.63832923 eV + + energy without entropy= -554.63832923 energy(sigma->0) = -554.63832923 +--------------------------------------- Iteration 3201( 1) --------------------------------------- +--------------------------------------- Iteration 3201( 2) --------------------------------------- +--------------------------------------- Iteration 3201( 3) --------------------------------------- +--------------------------------------- Iteration 3201( 4) --------------------------------------- +--------------------------------------- Iteration 3201( 5) --------------------------------------- +--------------------------------------- Iteration 3201( 6) --------------------------------------- +--------------------------------------- Iteration 3201( 7) --------------------------------------- +--------------------------------------- Iteration 3201( 8) --------------------------------------- +--------------------------------------- Iteration 3201( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.50187 -4562.43043 -4825.45943 168.79434 271.19018 166.20503 + Hartree 3076.71767 3218.76224 3059.74275 92.48695 123.11803 44.76013 + E(xc) -1795.07355 -1795.61572 -1795.09961 -0.38698 0.00600 0.13445 + Local -3841.69088 -4368.86501 -3962.37836 -260.70170 -378.90163 -204.20195 + n-local -426.79503 -401.84616 -413.59916 6.86452 8.14595 7.35544 + augment 216.59249 212.50986 214.25829 0.01105 -1.78264 -1.06973 + Kinetic 7215.75184 7148.65376 7176.45480 7.18976 -31.01618 -15.45563 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 3204( 5) --------------------------------------- +--------------------------------------- Iteration 3204( 6) --------------------------------------- +--------------------------------------- Iteration 3204( 7) --------------------------------------- +--------------------------------------- Iteration 3204( 8) --------------------------------------- +--------------------------------------- Iteration 3204( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.94068 -4624.47707 -4754.60961 246.12398 251.23573 146.21457 + Hartree 3054.01076 3209.82809 3098.53216 146.49783 118.05344 50.08045 + E(xc) -1795.40780 -1795.73139 -1795.36891 -0.27719 0.01087 0.27290 + Local -3814.95612 -4304.96329 -4067.68592 -390.45781 -356.03753 -192.50744 + n-local -424.88350 -405.39961 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--------------------------------------- +--------------------------------------- Iteration 3205( 8) --------------------------------------- +--------------------------------------- Iteration 3205( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4979.61823 -4645.27678 -4735.17424 274.40987 243.67100 150.75418 + Hartree 3045.77780 3206.89158 3112.16975 162.93813 115.49220 54.78240 + E(xc) -1795.61792 -1795.83921 -1795.54201 -0.27380 0.01261 0.28487 + Local -3808.88767 -4283.79717 -4100.40869 -434.06419 -346.56689 -202.11060 + n-local -423.62172 -406.97624 -411.14144 7.77542 7.10307 4.34896 + augment 216.44150 213.06845 213.98472 -0.40020 -1.51882 -0.81234 + Kinetic 7215.38781 7157.11912 7173.51708 -0.29406 -27.64925 -12.28045 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.93768944 eV + + energy without entropy= -554.93768944 energy(sigma->0) = -554.93768944 +--------------------------------------- Iteration 3206( 1) --------------------------------------- +--------------------------------------- Iteration 3206( 2) --------------------------------------- +--------------------------------------- Iteration 3206( 3) --------------------------------------- +--------------------------------------- Iteration 3206( 4) --------------------------------------- +--------------------------------------- Iteration 3206( 5) --------------------------------------- +--------------------------------------- Iteration 3206( 6) --------------------------------------- +--------------------------------------- Iteration 3206( 7) --------------------------------------- +--------------------------------------- Iteration 3206( 8) --------------------------------------- +--------------------------------------- Iteration 3206( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.73648 -4663.46111 -4718.26147 302.84365 237.16234 159.19294 + Hartree 3037.36158 3203.68563 3125.55057 177.42622 112.92027 59.68807 + E(xc) -1795.85991 -1795.99425 -1795.75248 -0.28668 0.00785 0.28078 + Local -3801.99881 -4264.63176 -4130.88873 -475.55947 -337.86296 -215.52444 + n-local -422.38421 -408.31168 -411.03707 8.84879 6.96319 4.51693 + augment 216.38741 213.27651 214.05194 -0.54958 -1.48599 -0.78018 + Kinetic 7214.46590 7159.66363 7174.30589 -2.49730 -27.31433 -11.77450 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 29.00828 0.99978 14.74147 10.22562 -9.60965 -4.40041 + in kB 51.29930 1.76804 26.06935 18.08337 -16.99406 -7.78184 + external pressure = 26.38 kB 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3207( 2) --------------------------------------- +--------------------------------------- Iteration 3207( 3) --------------------------------------- +--------------------------------------- Iteration 3207( 4) --------------------------------------- +--------------------------------------- Iteration 3207( 5) --------------------------------------- +--------------------------------------- Iteration 3207( 6) --------------------------------------- +--------------------------------------- Iteration 3207( 7) --------------------------------------- +--------------------------------------- Iteration 3207( 8) --------------------------------------- +--------------------------------------- Iteration 3207( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.25617 -4677.25732 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Iteration 3209( 7) --------------------------------------- +--------------------------------------- Iteration 3209( 8) --------------------------------------- +--------------------------------------- Iteration 3209( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.50034 -4688.35090 -4680.46445 377.23602 230.35146 179.68557 + Hartree 3013.98367 3193.22191 3160.03866 207.29818 106.95399 59.82047 + E(xc) -1796.59701 -1796.75655 -1796.55378 -0.34939 -0.05031 0.16971 + Local -3766.25638 -4231.67671 -4205.24130 -575.15483 -324.10890 -234.82849 + n-local -421.24897 -409.07393 -410.68168 12.23790 7.91267 6.32975 + augment 216.31520 213.74862 214.30588 -0.96348 -1.55446 -0.75053 + Kinetic 7212.19414 7166.94286 7178.73617 -8.57346 -28.12683 -10.51521 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3211( 2) --------------------------------------- +--------------------------------------- Iteration 3211( 3) --------------------------------------- +--------------------------------------- Iteration 3211( 4) --------------------------------------- +--------------------------------------- Iteration 3211( 5) --------------------------------------- +--------------------------------------- Iteration 3211( 6) --------------------------------------- +--------------------------------------- Iteration 3211( 7) --------------------------------------- +--------------------------------------- Iteration 3211( 8) --------------------------------------- +--------------------------------------- Iteration 3211( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 3212( 4) --------------------------------------- +--------------------------------------- Iteration 3212( 5) --------------------------------------- +--------------------------------------- Iteration 3212( 6) --------------------------------------- +--------------------------------------- Iteration 3212( 7) --------------------------------------- +--------------------------------------- Iteration 3212( 8) --------------------------------------- +--------------------------------------- Iteration 3212( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.50876 -4674.16225 -4663.53806 410.48721 242.91371 145.64190 + Hartree 2995.98812 3183.31688 3176.37535 217.86714 104.09676 24.49505 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.33930616 eV + + energy without entropy= -555.33930616 energy(sigma->0) = -555.33930616 +--------------------------------------- Iteration 3214( 1) --------------------------------------- +--------------------------------------- Iteration 3214( 2) --------------------------------------- +--------------------------------------- Iteration 3214( 3) --------------------------------------- +--------------------------------------- Iteration 3214( 4) --------------------------------------- +--------------------------------------- Iteration 3214( 5) --------------------------------------- +--------------------------------------- Iteration 3214( 6) --------------------------------------- +--------------------------------------- Iteration 3214( 7) --------------------------------------- +--------------------------------------- Iteration 3214( 8) --------------------------------------- +--------------------------------------- Iteration 3214( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.07413 -4662.57840 -4667.02614 405.73158 262.60508 92.53711 + Hartree 2986.72236 3178.96939 3174.10824 219.78183 104.43441 -7.93451 + E(xc) -1796.71086 -1797.36969 -1797.01125 -0.25189 -0.09524 0.04109 + Local -3678.54290 -4238.48962 -4235.26990 -614.50241 -350.73793 -81.46483 + n-local -425.70944 -405.91396 -410.39798 11.81564 9.94073 6.26076 + augment 216.44570 214.06257 214.61237 -1.10190 -1.83562 -0.48448 + Kinetic 7209.47677 7172.25536 7180.62776 -11.60255 -32.69889 -6.43398 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3216( 3) --------------------------------------- +--------------------------------------- Iteration 3216( 4) --------------------------------------- +--------------------------------------- Iteration 3216( 5) --------------------------------------- +--------------------------------------- Iteration 3216( 6) --------------------------------------- +--------------------------------------- Iteration 3216( 7) --------------------------------------- +--------------------------------------- Iteration 3216( 8) --------------------------------------- +--------------------------------------- Iteration 3216( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.62422 -4659.98450 -4679.79365 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7) --------------------------------------- +--------------------------------------- Iteration 3218( 8) --------------------------------------- +--------------------------------------- Iteration 3218( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.68632 -4669.15861 -4697.00731 358.90028 312.48223 -13.73126 + Hartree 2969.36586 3176.80404 3150.31541 228.97442 115.53076 -54.21704 + E(xc) -1795.91102 -1796.48981 -1796.11573 0.00944 -0.15638 0.06870 + Local -3648.72027 -4230.63414 -4181.80482 -582.62090 -409.11364 66.42564 + n-local -424.52908 -406.92328 -410.03787 6.00738 12.49780 2.75472 + augment 215.98766 214.02698 214.19492 -0.69764 -1.98000 -0.07677 + Kinetic 7204.04802 7172.71226 7174.52496 -6.91214 -33.84175 0.01746 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 3221( 5) --------------------------------------- +--------------------------------------- Iteration 3221( 6) --------------------------------------- +--------------------------------------- Iteration 3221( 7) --------------------------------------- +--------------------------------------- Iteration 3221( 8) --------------------------------------- +--------------------------------------- Iteration 3221( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.73032 -4704.80108 -4719.91180 337.43036 311.18722 -48.54211 + Hartree 2952.41974 3166.43072 3130.79304 236.77379 128.50800 -62.69730 + E(xc) -1794.81971 -1795.17111 -1794.74128 0.11646 -0.01069 0.02918 + Local -3633.94138 -4187.59459 -4139.26469 -571.96147 -423.93976 107.49462 + n-local -421.32602 -408.70915 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--------------------------------------- +--------------------------------------- Iteration 3222( 8) --------------------------------------- +--------------------------------------- Iteration 3222( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.97825 -4720.99726 -4722.71465 338.83583 299.76248 -50.89399 + Hartree 2947.57460 3159.75166 3124.21749 237.19886 131.37220 -62.31063 + E(xc) -1794.37394 -1794.65283 -1794.22926 0.09717 0.07088 0.00584 + Local -3627.25230 -4165.94988 -4129.35260 -573.52622 -417.35900 109.02624 + n-local -420.94334 -409.68944 -411.26077 3.39799 8.63437 2.02273 + augment 215.27939 213.75857 213.50575 -0.37106 -1.74179 0.11406 + Kinetic 7195.62005 7168.86911 7164.37201 -3.35536 -31.63042 4.57926 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3224( 3) --------------------------------------- +--------------------------------------- Iteration 3224( 4) --------------------------------------- +--------------------------------------- Iteration 3224( 5) --------------------------------------- +--------------------------------------- Iteration 3224( 6) --------------------------------------- +--------------------------------------- Iteration 3224( 7) --------------------------------------- +--------------------------------------- Iteration 3224( 8) --------------------------------------- +--------------------------------------- Iteration 3224( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.25522 -4751.54002 -4719.01879 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--------------------------------------- +--------------------------------------- Iteration 3228( 3) --------------------------------------- +--------------------------------------- Iteration 3228( 4) --------------------------------------- +--------------------------------------- Iteration 3228( 5) --------------------------------------- +--------------------------------------- Iteration 3228( 6) --------------------------------------- +--------------------------------------- Iteration 3228( 7) --------------------------------------- +--------------------------------------- Iteration 3228( 8) --------------------------------------- +--------------------------------------- Iteration 3228( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5098.08909 -4742.47044 -4710.30914 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--------------------------------------- +--------------------------------------- Iteration 3230( 8) --------------------------------------- +--------------------------------------- Iteration 3230( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5122.85818 -4688.06011 -4721.22786 434.95075 288.75349 -29.77449 + Hartree 2949.52268 3170.12933 3074.04760 257.13865 148.47940 -83.38807 + E(xc) -1793.32089 -1793.81343 -1793.67925 -0.19046 0.28553 -0.19034 + Local -3567.61568 -4208.84761 -4074.15881 -682.90135 -426.91957 113.14729 + n-local -425.82669 -407.03886 -404.38500 9.90089 4.95731 6.98135 + augment 215.29447 213.09613 212.58706 -0.73277 -1.47751 -0.31889 + Kinetic 7196.07174 7163.16902 7158.99801 -7.28124 -28.69256 -1.23317 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3232( 3) --------------------------------------- +--------------------------------------- Iteration 3232( 4) --------------------------------------- +--------------------------------------- Iteration 3232( 5) --------------------------------------- +--------------------------------------- Iteration 3232( 6) --------------------------------------- +--------------------------------------- Iteration 3232( 7) --------------------------------------- +--------------------------------------- Iteration 3232( 8) --------------------------------------- +--------------------------------------- Iteration 3232( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5141.57594 -4615.75746 -4737.91539 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Iteration 3234( 7) --------------------------------------- +--------------------------------------- Iteration 3234( 8) --------------------------------------- +--------------------------------------- Iteration 3234( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.56801 -4543.79287 -4754.14790 431.22492 383.95127 -17.75802 + Hartree 2934.51466 3257.37140 3087.38863 267.33636 166.78431 -84.41137 + E(xc) -1794.54219 -1794.96541 -1794.72927 -0.19487 0.00267 -0.13052 + Local -3527.28695 -4435.24337 -4061.12221 -690.25721 -531.48653 104.45599 + n-local -425.22321 -403.65091 -407.95084 9.24924 11.90521 7.67177 + augment 215.59421 212.99772 213.47299 -0.72801 -1.97303 -0.54247 + Kinetic 7200.61677 7161.19784 7170.75416 -6.66829 -34.35994 -5.58638 + Fock 0.00000 0.00000 0.00000 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3236( 2) --------------------------------------- +--------------------------------------- Iteration 3236( 3) --------------------------------------- +--------------------------------------- Iteration 3236( 4) --------------------------------------- +--------------------------------------- Iteration 3236( 5) --------------------------------------- +--------------------------------------- Iteration 3236( 6) --------------------------------------- +--------------------------------------- Iteration 3236( 7) --------------------------------------- +--------------------------------------- Iteration 3236( 8) --------------------------------------- +--------------------------------------- Iteration 3236( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5144.46608 -4483.22358 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--------------------------------------- +--------------------------------------- Iteration 3237( 5) --------------------------------------- +--------------------------------------- Iteration 3237( 6) --------------------------------------- +--------------------------------------- Iteration 3237( 7) --------------------------------------- +--------------------------------------- Iteration 3237( 8) --------------------------------------- +--------------------------------------- Iteration 3237( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.19141 -4459.05140 -4769.06775 374.52018 401.97199 -1.40280 + Hartree 2918.54258 3316.28184 3116.13890 251.36084 172.98950 -56.21262 + E(xc) -1795.87542 -1795.87954 -1795.63003 -0.05934 -0.04718 0.03492 + Local -3512.57454 -4576.16734 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Iteration 3238( 6) --------------------------------------- +--------------------------------------- Iteration 3238( 7) --------------------------------------- +--------------------------------------- Iteration 3238( 8) --------------------------------------- +--------------------------------------- Iteration 3238( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5144.10341 -4440.07937 -4769.13910 357.72966 395.60546 0.25031 + Hartree 2913.76368 3329.14313 3124.74508 243.95333 173.96651 -46.99351 + E(xc) -1796.22752 -1796.11061 -1795.87065 -0.02484 -0.03107 0.10963 + Local -3506.47845 -4607.03204 -4090.73542 -599.14626 -549.82952 45.69108 + n-local -419.49681 -402.95550 -412.37709 4.62071 12.84917 3.84596 + augment 215.61774 212.69758 214.24581 -0.46795 -2.18911 -0.41601 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.38997077 eV + + energy without entropy= -554.38997077 energy(sigma->0) = -554.38997077 +--------------------------------------- Iteration 3239( 1) --------------------------------------- +--------------------------------------- Iteration 3239( 2) --------------------------------------- +--------------------------------------- Iteration 3239( 3) --------------------------------------- +--------------------------------------- Iteration 3239( 4) --------------------------------------- +--------------------------------------- Iteration 3239( 5) --------------------------------------- +--------------------------------------- Iteration 3239( 6) --------------------------------------- +--------------------------------------- Iteration 3239( 7) --------------------------------------- +--------------------------------------- Iteration 3239( 8) 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+--------------------------------------- Iteration 3240( 1) --------------------------------------- +--------------------------------------- Iteration 3240( 2) --------------------------------------- +--------------------------------------- Iteration 3240( 3) --------------------------------------- +--------------------------------------- Iteration 3240( 4) --------------------------------------- +--------------------------------------- Iteration 3240( 5) --------------------------------------- +--------------------------------------- Iteration 3240( 6) --------------------------------------- +--------------------------------------- Iteration 3240( 7) --------------------------------------- +--------------------------------------- Iteration 3240( 8) --------------------------------------- +--------------------------------------- Iteration 3240( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3242( 5) --------------------------------------- +--------------------------------------- Iteration 3242( 6) --------------------------------------- +--------------------------------------- Iteration 3242( 7) --------------------------------------- +--------------------------------------- Iteration 3242( 8) --------------------------------------- +--------------------------------------- Iteration 3242( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5181.84098 -4416.13863 -4724.88996 370.62923 334.81886 -9.04141 + Hartree 2897.61016 3349.86824 3146.23150 225.87511 173.76375 -34.39487 + E(xc) -1796.91992 -1796.50127 -1796.52804 -0.18529 0.20209 0.27193 + Local -3455.08906 -4650.11625 -4154.84306 -590.90165 -495.38409 38.43350 + n-local -419.88273 -405.72017 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--------------------------------------- +--------------------------------------- Iteration 3243( 8) --------------------------------------- +--------------------------------------- Iteration 3243( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5200.69650 -4415.62161 -4703.37531 390.41773 319.26491 -9.90813 + Hartree 2892.68221 3351.62051 3152.09232 226.97936 171.93640 -36.22818 + E(xc) -1796.97477 -1796.54644 -1796.66624 -0.26242 0.27779 0.25681 + Local -3432.83188 -4652.14235 -4180.59400 -609.86776 -479.43211 41.35391 + n-local -420.78063 -406.07843 -409.95095 9.75466 6.20328 0.94325 + augment 216.13869 212.82299 214.52856 -0.76366 -1.89928 -0.23906 + Kinetic 7214.44600 7156.76872 7189.91985 -6.28194 -35.14301 -3.99210 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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5) --------------------------------------- +--------------------------------------- Iteration 3246( 6) --------------------------------------- +--------------------------------------- Iteration 3246( 7) --------------------------------------- +--------------------------------------- Iteration 3246( 8) --------------------------------------- +--------------------------------------- Iteration 3246( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5276.07906 -4394.47974 -4638.76013 445.74906 300.27796 -3.35227 + Hartree 2868.36412 3360.69257 3179.27439 240.33126 161.52309 -45.43802 + E(xc) -1796.77866 -1796.53068 -1796.81851 -0.41660 0.36727 0.17255 + Local -3338.96700 -4679.85678 -4268.38629 -674.40924 -449.52213 46.51122 + n-local -425.35503 -405.45539 -406.51921 13.56959 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--------------------------------------- +--------------------------------------- Iteration 3249( 3) --------------------------------------- +--------------------------------------- Iteration 3249( 4) --------------------------------------- +--------------------------------------- Iteration 3249( 5) --------------------------------------- +--------------------------------------- Iteration 3249( 6) --------------------------------------- +--------------------------------------- Iteration 3249( 7) --------------------------------------- +--------------------------------------- Iteration 3249( 8) --------------------------------------- +--------------------------------------- Iteration 3249( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5340.61623 -4336.94153 -4617.11997 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+--------------------------------------- Iteration 3250( 5) --------------------------------------- +--------------------------------------- Iteration 3250( 6) --------------------------------------- +--------------------------------------- Iteration 3250( 7) --------------------------------------- +--------------------------------------- Iteration 3250( 8) --------------------------------------- +--------------------------------------- Iteration 3250( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5347.05705 -4314.52068 -4627.38256 439.82960 335.33002 0.25783 + Hartree 2833.02104 3386.31014 3211.70587 246.29150 146.79624 -58.05451 + E(xc) -1796.47192 -1796.63196 -1796.78708 -0.33001 0.15745 0.12077 + Local -3236.47945 -4780.11524 -4313.97333 -675.51741 -461.49925 59.62111 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7) --------------------------------------- +--------------------------------------- Iteration 3251( 8) --------------------------------------- +--------------------------------------- Iteration 3251( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5342.93535 -4293.48844 -4647.05795 419.83623 344.22268 -3.19825 + Hartree 2831.21097 3392.44615 3212.23472 239.85368 144.12157 -60.38366 + E(xc) -1796.55478 -1796.78586 -1796.81719 -0.27464 0.10678 0.12442 + Local -3237.84951 -4805.98841 -4297.21804 -650.22333 -466.29861 65.97319 + n-local -429.01631 -398.82050 -408.73535 11.09444 11.63770 4.08965 + augment 216.62410 212.03872 214.65507 -0.91067 -2.67970 -0.59697 + Kinetic 7217.57717 7148.06486 7194.61882 -8.90923 -47.07148 -10.19641 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 3253( 3) --------------------------------------- +--------------------------------------- Iteration 3253( 4) --------------------------------------- +--------------------------------------- Iteration 3253( 5) --------------------------------------- +--------------------------------------- Iteration 3253( 6) --------------------------------------- +--------------------------------------- Iteration 3253( 7) --------------------------------------- +--------------------------------------- Iteration 3253( 8) --------------------------------------- +--------------------------------------- Iteration 3253( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5305.23144 -4264.17792 -4707.13927 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Iteration 3257( 1) --------------------------------------- +--------------------------------------- Iteration 3257( 2) --------------------------------------- +--------------------------------------- Iteration 3257( 3) --------------------------------------- +--------------------------------------- Iteration 3257( 4) --------------------------------------- +--------------------------------------- Iteration 3257( 5) --------------------------------------- +--------------------------------------- Iteration 3257( 6) --------------------------------------- +--------------------------------------- Iteration 3257( 7) --------------------------------------- +--------------------------------------- Iteration 3257( 8) --------------------------------------- +--------------------------------------- Iteration 3257( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3259( 5) --------------------------------------- +--------------------------------------- Iteration 3259( 6) --------------------------------------- +--------------------------------------- Iteration 3259( 7) --------------------------------------- +--------------------------------------- Iteration 3259( 8) --------------------------------------- +--------------------------------------- Iteration 3259( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5133.20780 -4358.88197 -4791.35068 166.66355 286.98662 -17.31281 + Hartree 2903.35227 3379.03769 3149.32946 144.11800 94.79885 -85.25750 + E(xc) -1796.63948 -1796.71069 -1796.60788 0.06968 -0.08082 0.05475 + Local -3500.96207 -4733.94601 -4102.38587 -317.04254 -362.18581 107.31152 + n-local -419.58239 -402.05091 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--------------------------------------- +--------------------------------------- Iteration 3260( 8) --------------------------------------- +--------------------------------------- Iteration 3260( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5121.38178 -4390.38738 -4770.15042 152.03029 268.02912 -17.40208 + Hartree 2905.51162 3374.56555 3154.40394 137.93539 88.09943 -90.29074 + E(xc) -1796.57196 -1796.56370 -1796.65616 0.05958 -0.04862 0.01808 + Local -3512.99003 -4701.49354 -4126.91195 -297.30660 -338.03352 113.08419 + n-local -419.04655 -404.65978 -413.71857 -0.91455 11.48870 7.18834 + augment 215.14660 213.03069 215.30249 0.24659 -2.26633 -1.09016 + Kinetic 7193.70409 7162.04991 7202.07035 5.52444 -40.43716 -18.01316 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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3262( 2) --------------------------------------- +--------------------------------------- Iteration 3262( 3) --------------------------------------- +--------------------------------------- Iteration 3262( 4) --------------------------------------- +--------------------------------------- Iteration 3262( 5) --------------------------------------- +--------------------------------------- Iteration 3262( 6) --------------------------------------- +--------------------------------------- Iteration 3262( 7) --------------------------------------- +--------------------------------------- Iteration 3262( 8) --------------------------------------- +--------------------------------------- Iteration 3262( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.41114 -4442.87696 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Iteration 3264( 7) --------------------------------------- +--------------------------------------- Iteration 3264( 8) --------------------------------------- +--------------------------------------- Iteration 3264( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5149.26244 -4472.24524 -4657.42871 157.82986 209.82107 -34.38413 + Hartree 2873.63435 3360.91013 3210.17356 129.24537 82.13433 -99.70299 + E(xc) -1795.86842 -1795.91698 -1796.41724 -0.15370 0.13776 0.06376 + Local -3450.53515 -4614.88023 -4288.40728 -292.13784 -279.72057 137.73668 + n-local -422.61503 -411.26644 -409.24873 1.99111 6.37324 5.99310 + augment 215.15736 213.83494 215.01806 0.25386 -1.78431 -1.01881 + Kinetic 7186.10756 7170.65842 7194.59155 7.93380 -33.71082 -17.52917 + Fock 0.00000 0.00000 0.00000 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3266( 2) --------------------------------------- +--------------------------------------- Iteration 3266( 3) --------------------------------------- +--------------------------------------- Iteration 3266( 4) --------------------------------------- +--------------------------------------- Iteration 3266( 5) --------------------------------------- +--------------------------------------- Iteration 3266( 6) --------------------------------------- +--------------------------------------- Iteration 3266( 7) --------------------------------------- +--------------------------------------- Iteration 3266( 8) --------------------------------------- +--------------------------------------- Iteration 3266( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5178.58383 -4483.88147 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7) --------------------------------------- +--------------------------------------- Iteration 3268( 8) --------------------------------------- +--------------------------------------- Iteration 3268( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5196.32922 -4487.14332 -4618.57895 188.71524 212.90498 -41.27474 + Hartree 2839.29841 3339.44234 3245.75875 129.04282 104.47262 -84.28433 + E(xc) -1794.93109 -1795.26356 -1795.53984 -0.33540 0.24639 0.20934 + Local -3370.76989 -4578.59036 -4360.41454 -318.19471 -307.94396 126.76452 + n-local -425.49257 -410.78871 -411.05168 5.19888 4.06680 3.11168 + augment 215.44329 213.97547 215.09336 0.09366 -1.55396 -0.88015 + Kinetic 7183.20721 7167.64807 7188.60126 7.31698 -30.93820 -17.52084 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3270( 3) --------------------------------------- +--------------------------------------- Iteration 3270( 4) --------------------------------------- +--------------------------------------- Iteration 3270( 5) --------------------------------------- +--------------------------------------- Iteration 3270( 6) --------------------------------------- +--------------------------------------- Iteration 3270( 7) --------------------------------------- +--------------------------------------- Iteration 3270( 8) --------------------------------------- +--------------------------------------- Iteration 3270( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5196.38595 -4487.65180 -4635.30329 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7) --------------------------------------- +--------------------------------------- Iteration 3272( 8) --------------------------------------- +--------------------------------------- Iteration 3272( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5174.17572 -4496.99370 -4662.70827 194.41217 268.96427 2.24840 + Hartree 2856.51988 3297.76172 3235.40466 129.39438 129.35960 -67.70728 + E(xc) -1794.07001 -1794.80569 -1794.50156 -0.39056 0.16930 0.22032 + Local -3413.10411 -4520.69547 -4308.70807 -323.07343 -385.49064 69.88975 + n-local -425.81078 -405.97299 -416.51566 6.42212 6.52319 4.04409 + augment 215.32768 213.47379 215.27849 -0.04327 -1.71026 -1.01424 + Kinetic 7180.48778 7159.80218 7188.20638 6.39813 -32.30528 -21.43481 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3274( 3) --------------------------------------- +--------------------------------------- Iteration 3274( 4) --------------------------------------- +--------------------------------------- Iteration 3274( 5) --------------------------------------- +--------------------------------------- Iteration 3274( 6) --------------------------------------- +--------------------------------------- Iteration 3274( 7) --------------------------------------- +--------------------------------------- Iteration 3274( 8) --------------------------------------- +--------------------------------------- Iteration 3274( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5129.85392 -4525.50511 -4685.27660 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Iteration 3276( 7) --------------------------------------- +--------------------------------------- Iteration 3276( 8) --------------------------------------- +--------------------------------------- Iteration 3276( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5075.24339 -4567.42430 -4691.64578 199.49660 332.78912 93.74524 + Hartree 2910.28773 3261.83230 3215.86387 132.41858 144.83758 -49.50423 + E(xc) -1793.60841 -1794.15443 -1793.98353 -0.39433 0.03176 0.01041 + Local -3563.52657 -4415.71109 -4261.44391 -330.85294 -459.25975 -31.95203 + n-local -422.21024 -407.91918 -416.40396 6.62961 10.64408 10.11034 + augment 214.82283 213.26467 215.07750 -0.18917 -2.09652 -1.45227 + Kinetic 7176.25162 7156.60693 7188.89822 4.15640 -36.19004 -26.28975 + Fock 0.00000 0.00000 0.00000 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3278( 2) --------------------------------------- +--------------------------------------- Iteration 3278( 3) --------------------------------------- +--------------------------------------- Iteration 3278( 4) --------------------------------------- +--------------------------------------- Iteration 3278( 5) --------------------------------------- +--------------------------------------- Iteration 3278( 6) --------------------------------------- +--------------------------------------- Iteration 3278( 7) --------------------------------------- +--------------------------------------- Iteration 3278( 8) --------------------------------------- +--------------------------------------- Iteration 3278( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.70479 -4603.77073 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--------------------------------------- +--------------------------------------- Iteration 3279( 5) --------------------------------------- +--------------------------------------- Iteration 3279( 6) --------------------------------------- +--------------------------------------- Iteration 3279( 7) --------------------------------------- +--------------------------------------- Iteration 3279( 8) --------------------------------------- +--------------------------------------- Iteration 3279( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.56206 -4614.54294 -4672.17234 203.31573 357.59624 126.00221 + Hartree 2947.65793 3256.19988 3221.29416 129.54822 157.63752 -31.18213 + E(xc) -1793.74676 -1794.02492 -1794.18337 -0.38207 0.01938 0.03245 + Local -3660.63858 -4367.11447 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Iteration 3280( 6) --------------------------------------- +--------------------------------------- Iteration 3280( 7) --------------------------------------- +--------------------------------------- Iteration 3280( 8) --------------------------------------- +--------------------------------------- Iteration 3280( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.83168 -4619.03494 -4660.83694 203.66840 359.78381 121.91360 + Hartree 2957.28847 3259.31682 3226.78014 127.02856 162.98921 -26.83313 + E(xc) -1793.89675 -1794.12265 -1794.36150 -0.38054 0.04893 0.08482 + Local -3680.51051 -4366.75901 -4302.01824 -328.24005 -503.92270 -84.37793 + n-local -419.70904 -411.83936 -412.93805 7.11251 10.86143 9.79919 + augment 214.58233 213.36128 214.88143 -0.32903 -2.18700 -1.45324 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.86186465 eV + + energy without entropy= -554.86186465 energy(sigma->0) = -554.86186465 +--------------------------------------- Iteration 3281( 1) --------------------------------------- +--------------------------------------- Iteration 3281( 2) --------------------------------------- +--------------------------------------- Iteration 3281( 3) --------------------------------------- +--------------------------------------- Iteration 3281( 4) --------------------------------------- +--------------------------------------- Iteration 3281( 5) --------------------------------------- +--------------------------------------- Iteration 3281( 6) --------------------------------------- +--------------------------------------- Iteration 3281( 7) --------------------------------------- +--------------------------------------- Iteration 3281( 8) 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Iteration 3285( 7) --------------------------------------- +--------------------------------------- Iteration 3285( 8) --------------------------------------- +--------------------------------------- Iteration 3285( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.25182 -4565.72321 -4621.60203 201.16413 364.06429 13.49648 + Hartree 2987.65999 3289.71304 3254.60005 117.12433 190.49523 -42.98270 + E(xc) -1795.07159 -1795.36323 -1795.59632 -0.37722 0.17617 0.47401 + Local -3712.44369 -4449.67427 -4367.21928 -315.50820 -541.19939 30.39978 + n-local -421.58923 -409.82728 -411.44860 7.32969 8.06020 1.16059 + augment 215.05717 213.52490 215.00312 -0.31739 -1.89712 -0.94337 + Kinetic 7185.40425 7162.44177 7193.52218 1.28615 -33.82277 -20.85148 + Fock 0.00000 0.00000 0.00000 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Iteration 3288( 4) --------------------------------------- +--------------------------------------- Iteration 3288( 5) --------------------------------------- +--------------------------------------- Iteration 3288( 6) --------------------------------------- +--------------------------------------- Iteration 3288( 7) --------------------------------------- +--------------------------------------- Iteration 3288( 8) --------------------------------------- +--------------------------------------- Iteration 3288( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.15438 -4527.51813 -4631.32185 199.44744 378.65699 -44.74527 + Hartree 2995.66493 3295.98318 3265.96281 125.37369 197.34598 -74.65976 + E(xc) -1795.72343 -1796.13924 -1796.00116 -0.27702 0.09941 0.51089 + Local 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Iteration 3289( 6) --------------------------------------- +--------------------------------------- Iteration 3289( 7) --------------------------------------- +--------------------------------------- Iteration 3289( 8) --------------------------------------- +--------------------------------------- Iteration 3289( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.39745 -4527.04774 -4632.31975 204.67086 384.07255 -50.20345 + Hartree 2998.22089 3295.68821 3268.38581 131.85654 196.35719 -83.68368 + E(xc) -1795.92274 -1796.29111 -1796.11298 -0.24466 0.04436 0.45671 + Local -3735.13665 -4488.38378 -4372.79959 -338.04558 -567.14930 136.27793 + n-local -420.89328 -406.08552 -414.96415 5.20037 10.21079 0.39769 + augment 215.41626 213.59030 215.16545 -0.11249 -1.84831 -0.98551 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.47880997 eV + + energy without entropy= -554.47880997 energy(sigma->0) = -554.47880997 +--------------------------------------- Iteration 3290( 1) --------------------------------------- +--------------------------------------- Iteration 3290( 2) --------------------------------------- +--------------------------------------- Iteration 3290( 3) --------------------------------------- +--------------------------------------- Iteration 3290( 4) --------------------------------------- +--------------------------------------- Iteration 3290( 5) --------------------------------------- +--------------------------------------- Iteration 3290( 6) --------------------------------------- +--------------------------------------- Iteration 3290( 7) --------------------------------------- +--------------------------------------- Iteration 3290( 8) --------------------------------------- +--------------------------------------- Iteration 3290( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.43232 -4534.72961 -4629.22610 215.97824 388.34781 -47.77899 + Hartree 3001.01792 3294.43533 3270.03249 140.46019 193.77744 -90.49999 + E(xc) -1796.09271 -1796.35831 -1796.21374 -0.22935 -0.01750 0.37876 + Local -3746.79404 -4479.66826 -4377.30977 -358.59873 -568.13859 142.55454 + n-local -419.95766 -406.99076 -414.96702 5.13896 11.30164 1.84053 + augment 215.42716 213.65794 215.15109 -0.08086 -1.87101 -1.10041 + Kinetic 7193.61437 7165.33390 7194.38360 2.95880 -31.08255 -23.95393 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.55552 12.45304 18.62336 5.62726 -7.68276 -18.55948 + in kB 32.81427 22.02241 32.93423 9.95145 -13.58648 -32.82127 + external pressure = 29.26 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.223052 -1.608340 0.265776 + 4.69645 4.76719 3.05150 1.526229 -0.612107 -0.462631 + 4.98726 8.15127 6.91898 2.419684 3.958153 -0.207297 + -0.29484 1.71648 2.89816 -0.685974 -1.827811 -0.098389 + 2.62018 2.59524 9.70987 1.378006 -1.643308 -2.025710 + -3.54230 8.07842 9.52376 1.717729 -1.522986 0.796986 + 7.54785 0.04319 4.82323 2.122746 0.420802 -2.728696 + 3.12740 3.69435 5.30297 1.064183 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+--------------------------------------- Iteration 3291( 1) --------------------------------------- +--------------------------------------- Iteration 3291( 2) --------------------------------------- +--------------------------------------- Iteration 3291( 3) --------------------------------------- +--------------------------------------- Iteration 3291( 4) --------------------------------------- +--------------------------------------- Iteration 3291( 5) --------------------------------------- +--------------------------------------- Iteration 3291( 6) --------------------------------------- +--------------------------------------- Iteration 3291( 7) --------------------------------------- +--------------------------------------- Iteration 3291( 8) --------------------------------------- +--------------------------------------- Iteration 3291( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3292( 3) --------------------------------------- +--------------------------------------- Iteration 3292( 4) --------------------------------------- +--------------------------------------- Iteration 3292( 5) --------------------------------------- +--------------------------------------- Iteration 3292( 6) --------------------------------------- +--------------------------------------- Iteration 3292( 7) --------------------------------------- +--------------------------------------- Iteration 3292( 8) --------------------------------------- +--------------------------------------- Iteration 3292( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.63917 -4568.52034 -4608.70932 259.34454 389.69663 -23.45398 + Hartree 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3293( 5) --------------------------------------- +--------------------------------------- Iteration 3293( 6) --------------------------------------- +--------------------------------------- Iteration 3293( 7) --------------------------------------- +--------------------------------------- Iteration 3293( 8) --------------------------------------- +--------------------------------------- Iteration 3293( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.25758 -4587.51195 -4593.33390 289.11752 385.71845 -6.09698 + Hartree 3012.37356 3288.65062 3271.29998 175.73370 181.12507 -98.81996 + E(xc) -1796.42594 -1796.22985 -1796.58107 -0.31562 -0.13245 0.05369 + Local -3781.99079 -4426.03060 -4410.70777 -464.76269 -551.34108 116.02939 + n-local -417.27004 -412.78879 -411.07913 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--------------------------------------- +--------------------------------------- Iteration 3296( 3) --------------------------------------- +--------------------------------------- Iteration 3296( 4) --------------------------------------- +--------------------------------------- Iteration 3296( 5) --------------------------------------- +--------------------------------------- Iteration 3296( 6) --------------------------------------- +--------------------------------------- Iteration 3296( 7) --------------------------------------- +--------------------------------------- Iteration 3296( 8) --------------------------------------- +--------------------------------------- Iteration 3296( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.12665 -4603.32047 -4562.42974 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7) --------------------------------------- +--------------------------------------- Iteration 3298( 8) --------------------------------------- +--------------------------------------- Iteration 3298( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.21709 -4563.17700 -4583.59219 404.62323 350.16162 -0.95109 + Hartree 3039.26122 3298.99405 3244.93038 217.84319 168.20596 -122.93696 + E(xc) -1796.07403 -1796.09219 -1796.85669 -0.42820 0.00751 -0.23133 + Local -3787.63147 -4460.84348 -4390.48286 -614.08996 -503.37636 137.87629 + n-local -422.59702 -412.18435 -404.30578 12.13998 10.54593 12.84405 + augment 215.43303 213.75682 214.31675 -0.68204 -1.86430 -1.65516 + Kinetic 7195.74299 7169.66635 7190.83600 -4.64042 -31.35761 -26.09999 + Fock 0.00000 0.00000 0.00000 0.00000 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3300( 2) --------------------------------------- +--------------------------------------- Iteration 3300( 3) --------------------------------------- +--------------------------------------- Iteration 3300( 4) --------------------------------------- +--------------------------------------- Iteration 3300( 5) --------------------------------------- +--------------------------------------- Iteration 3300( 6) --------------------------------------- +--------------------------------------- Iteration 3300( 7) --------------------------------------- +--------------------------------------- Iteration 3300( 8) --------------------------------------- +--------------------------------------- Iteration 3300( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.93026 -4500.19597 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7) --------------------------------------- +--------------------------------------- Iteration 3302( 8) --------------------------------------- +--------------------------------------- Iteration 3302( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.00861 -4448.39967 -4707.04274 355.04754 363.73343 -125.09751 + Hartree 3060.05454 3327.77387 3183.87943 195.11464 175.84639 -162.22225 + E(xc) -1795.51294 -1796.12216 -1796.15479 -0.16337 0.06242 0.09316 + Local -3803.83338 -4596.22997 -4212.44266 -542.47876 -523.33653 291.27286 + n-local -425.32860 -402.77445 -409.58606 8.44507 10.21229 4.46954 + augment 215.32201 213.15738 214.28178 -0.78478 -2.03325 -0.96757 + Kinetic 7194.47553 7166.74239 7190.09737 -8.99794 -34.33284 -18.79758 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3304( 3) --------------------------------------- +--------------------------------------- Iteration 3304( 4) --------------------------------------- +--------------------------------------- Iteration 3304( 5) --------------------------------------- +--------------------------------------- Iteration 3304( 6) --------------------------------------- +--------------------------------------- Iteration 3304( 7) --------------------------------------- +--------------------------------------- Iteration 3304( 8) --------------------------------------- +--------------------------------------- Iteration 3304( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.91746 -4435.49338 -4769.23413 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Iteration 3306( 7) --------------------------------------- +--------------------------------------- Iteration 3306( 8) --------------------------------------- +--------------------------------------- Iteration 3306( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.11233 -4462.43902 -4810.96190 261.15040 396.20071 -151.56570 + Hartree 3078.53492 3353.05525 3110.31666 144.93081 174.10556 -145.74867 + E(xc) -1794.99436 -1795.04371 -1795.11786 -0.00390 -0.13655 0.31700 + Local -3898.89120 -4613.80744 -4034.28382 -400.05405 -549.78772 295.23448 + n-local -419.14738 -408.29972 -413.15329 5.55143 14.33727 -0.61752 + augment 214.79141 213.44461 214.18606 -0.76529 -2.39683 -0.55874 + Kinetic 7188.94838 7167.65804 7183.39202 -10.63356 -38.06612 -14.18767 + Fock 0.00000 0.00000 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Iteration 3309( 4) --------------------------------------- +--------------------------------------- Iteration 3309( 5) --------------------------------------- +--------------------------------------- Iteration 3309( 6) --------------------------------------- +--------------------------------------- Iteration 3309( 7) --------------------------------------- +--------------------------------------- Iteration 3309( 8) --------------------------------------- +--------------------------------------- Iteration 3309( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4846.01914 -4522.99706 -4820.30934 231.89086 400.54218 -72.53216 + Hartree 3092.40767 3376.06651 3066.07739 116.07568 168.39515 -100.06107 + E(xc) -1795.06236 -1794.45856 -1795.20749 -0.00891 -0.19981 0.21473 + Local 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Iteration 3310( 6) --------------------------------------- +--------------------------------------- Iteration 3310( 7) --------------------------------------- +--------------------------------------- Iteration 3310( 8) --------------------------------------- +--------------------------------------- Iteration 3310( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4834.67518 -4535.14349 -4815.12722 235.39905 398.90081 -38.29049 + Hartree 3096.49711 3383.46424 3057.75546 111.80696 168.44879 -86.33365 + E(xc) -1795.16684 -1794.46214 -1795.37822 -0.02380 -0.17644 0.12924 + Local -3988.02091 -4584.24010 -3967.54008 -339.82200 -545.94139 127.37940 + n-local -413.98753 -419.53206 -406.24503 6.94347 15.49830 3.93814 + augment 214.52834 214.12054 213.66339 -0.93096 -2.54728 -0.87934 + 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+--------------------------------------- Iteration 3311( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4828.18348 -4539.60644 -4810.75415 245.93828 397.01841 -4.94321 + Hartree 3100.26257 3389.44334 3052.98758 110.89958 169.84360 -75.50196 + E(xc) -1795.26320 -1794.53202 -1795.52143 -0.04595 -0.13758 0.03184 + Local -3998.66131 -4586.68093 -3965.89797 -348.41747 -546.04975 85.98012 + n-local -414.13125 -420.82111 -405.43367 7.91080 14.87718 6.26165 + augment 214.61148 214.24601 213.63214 -1.03474 -2.50469 -1.04533 + Kinetic 7188.34829 7175.31953 7177.04289 -14.94965 -40.39884 -18.13365 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.75591 -5.85881 22.82820 0.30085 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Iteration 3312( 1) --------------------------------------- +--------------------------------------- Iteration 3312( 2) --------------------------------------- +--------------------------------------- Iteration 3312( 3) --------------------------------------- +--------------------------------------- Iteration 3312( 4) --------------------------------------- +--------------------------------------- Iteration 3312( 5) --------------------------------------- +--------------------------------------- Iteration 3312( 6) --------------------------------------- +--------------------------------------- Iteration 3312( 7) --------------------------------------- +--------------------------------------- Iteration 3312( 8) --------------------------------------- +--------------------------------------- Iteration 3312( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3313( 3) --------------------------------------- +--------------------------------------- Iteration 3313( 4) --------------------------------------- +--------------------------------------- Iteration 3313( 5) --------------------------------------- +--------------------------------------- Iteration 3313( 6) --------------------------------------- +--------------------------------------- Iteration 3313( 7) --------------------------------------- +--------------------------------------- Iteration 3313( 8) --------------------------------------- +--------------------------------------- Iteration 3313( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4824.35125 -4522.45591 -4812.53290 283.68017 394.29268 48.25861 + Hartree 3110.58274 3397.44452 3050.49088 117.69916 175.62376 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4817.19391 -4442.43289 -4852.28227 338.11409 392.70190 69.68875 + Hartree 3143.78683 3406.63868 3050.06083 132.58735 183.83605 -71.28715 + E(xc) -1795.94618 -1796.08723 -1796.31047 -0.19035 0.04052 -0.27018 + Local -4059.44190 -4690.48329 -3926.37001 -454.46709 -559.05727 17.07779 + n-local -419.75460 -411.64410 -410.27105 13.94330 11.59641 13.06300 + augment 215.32644 214.05932 214.18343 -1.69685 -2.20556 -1.65660 + Kinetic 7196.63216 7174.79975 7182.21897 -23.64973 -38.22603 -25.02716 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.18164 11.62304 18.00224 4.64072 -11.31398 1.58844 + in kB 35.68995 20.55460 31.83582 8.20682 -20.00806 2.80905 + external pressure = 29.36 kB 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--------------------------------------- +--------------------------------------- Iteration 3317( 3) --------------------------------------- +--------------------------------------- Iteration 3317( 4) --------------------------------------- +--------------------------------------- Iteration 3317( 5) --------------------------------------- +--------------------------------------- Iteration 3317( 6) --------------------------------------- +--------------------------------------- Iteration 3317( 7) --------------------------------------- +--------------------------------------- Iteration 3317( 8) --------------------------------------- +--------------------------------------- Iteration 3317( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4809.50758 -4411.66420 -4872.74746 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Iteration 3319( 7) --------------------------------------- +--------------------------------------- Iteration 3319( 8) --------------------------------------- +--------------------------------------- Iteration 3319( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4781.20302 -4368.90897 -4911.24310 318.69986 388.79375 33.55769 + Hartree 3187.85814 3412.83357 3048.28629 122.90359 183.55651 -83.74716 + E(xc) -1796.40250 -1797.30916 -1796.70050 -0.09188 0.03443 -0.17241 + Local -4141.47849 -4761.44530 -3872.93052 -426.44642 -556.46293 63.51990 + n-local -421.86544 -401.88170 -416.17041 12.18099 11.36537 11.01166 + augment 215.51814 213.65311 214.69177 -1.68817 -2.11773 -1.51387 + Kinetic 7200.49006 7173.44974 7188.76659 -24.41544 -36.53602 -23.98459 + Fock 0.00000 0.00000 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+--------------------------------------- Iteration 3321( 2) --------------------------------------- +--------------------------------------- Iteration 3321( 3) --------------------------------------- +--------------------------------------- Iteration 3321( 4) --------------------------------------- +--------------------------------------- Iteration 3321( 5) --------------------------------------- +--------------------------------------- Iteration 3321( 6) --------------------------------------- +--------------------------------------- Iteration 3321( 7) --------------------------------------- +--------------------------------------- Iteration 3321( 8) --------------------------------------- +--------------------------------------- Iteration 3321( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.82487558 eV + + energy without entropy= -554.82487558 energy(sigma->0) = -554.82487558 +--------------------------------------- Iteration 3324( 1) --------------------------------------- +--------------------------------------- Iteration 3324( 2) --------------------------------------- +--------------------------------------- Iteration 3324( 3) --------------------------------------- +--------------------------------------- Iteration 3324( 4) --------------------------------------- +--------------------------------------- Iteration 3324( 5) --------------------------------------- +--------------------------------------- Iteration 3324( 6) --------------------------------------- +--------------------------------------- Iteration 3324( 7) --------------------------------------- +--------------------------------------- Iteration 3324( 8) --------------------------------------- +--------------------------------------- Iteration 3324( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4661.51300 -4477.19277 -4896.87830 176.15271 404.94885 -18.36832 + Hartree 3226.03443 3396.47967 3054.55923 59.58598 191.68011 -61.33331 + E(xc) -1796.98494 -1797.63379 -1797.12910 0.00495 -0.09951 0.15594 + Local -4289.64348 -4646.46279 -3894.43377 -230.23254 -582.41737 82.31111 + n-local -415.19634 -405.95316 -415.53112 6.39231 12.98938 3.39175 + augment 214.95690 213.91996 214.75326 -0.97508 -2.06687 -0.82608 + Kinetic 7197.19784 7178.62759 7191.65714 -14.35296 -33.74667 -15.95392 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.62423 18.55752 13.77014 -3.42463 -8.71209 -10.62283 + in kB 55.92544 32.81780 24.35162 -6.05625 -15.40677 -18.78580 + external pressure = 37.70 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.050498 -1.606028 -0.188501 + 4.74750 4.68122 3.03369 -1.697242 -0.888589 0.567084 + 4.99929 8.38020 6.99161 -1.493296 1.807869 0.922743 + -0.36562 1.51907 2.77362 1.241166 -0.809565 -0.205569 + 2.53279 2.44903 9.69063 1.093032 -0.254450 2.885762 + -3.53138 7.95106 9.59993 -1.280676 2.413121 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TOTEN = -554.85156176 eV + + energy without entropy= -554.85156176 energy(sigma->0) = -554.85156176 +--------------------------------------- Iteration 3325( 1) --------------------------------------- +--------------------------------------- Iteration 3325( 2) --------------------------------------- +--------------------------------------- Iteration 3325( 3) --------------------------------------- +--------------------------------------- Iteration 3325( 4) --------------------------------------- +--------------------------------------- Iteration 3325( 5) --------------------------------------- +--------------------------------------- Iteration 3325( 6) --------------------------------------- +--------------------------------------- Iteration 3325( 7) --------------------------------------- +--------------------------------------- Iteration 3325( 8) --------------------------------------- +--------------------------------------- Iteration 3325( 9) --------------------------------------- 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3326( 2) --------------------------------------- +--------------------------------------- Iteration 3326( 3) --------------------------------------- +--------------------------------------- Iteration 3326( 4) --------------------------------------- +--------------------------------------- Iteration 3326( 5) --------------------------------------- +--------------------------------------- Iteration 3326( 6) --------------------------------------- +--------------------------------------- Iteration 3326( 7) --------------------------------------- +--------------------------------------- Iteration 3326( 8) --------------------------------------- +--------------------------------------- Iteration 3326( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4646.11884 -4563.43475 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--------------------------------------- +--------------------------------------- Iteration 3327( 5) --------------------------------------- +--------------------------------------- Iteration 3327( 6) --------------------------------------- +--------------------------------------- Iteration 3327( 7) --------------------------------------- +--------------------------------------- Iteration 3327( 8) --------------------------------------- +--------------------------------------- Iteration 3327( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4656.57713 -4596.39083 -4816.08189 123.92689 430.07579 -7.31303 + Hartree 3211.20325 3369.57363 3066.64171 33.08915 207.04152 -36.98257 + E(xc) -1796.49183 -1796.73749 -1796.87871 -0.18208 -0.15953 0.23856 + Local -4276.78848 -4509.07751 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Iteration 3328( 6) --------------------------------------- +--------------------------------------- Iteration 3328( 7) --------------------------------------- +--------------------------------------- Iteration 3328( 8) --------------------------------------- +--------------------------------------- Iteration 3328( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4679.79044 -4618.01063 -4786.40261 114.04885 434.76178 3.54362 + Hartree 3199.09251 3361.21056 3073.25066 29.09510 210.65302 -30.34553 + E(xc) -1796.18724 -1796.42269 -1796.71268 -0.22976 -0.16037 0.23490 + Local -4242.59455 -4479.61859 -4015.59958 -140.65227 -630.03966 26.43410 + n-local -415.83447 -415.99734 -408.00550 7.33934 14.19064 1.93276 + augment 215.04961 214.31920 214.34980 -0.65310 -2.08681 -0.64824 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.95129222 eV + + energy without entropy= -554.95129222 energy(sigma->0) = -554.95129222 +--------------------------------------- Iteration 3329( 1) --------------------------------------- +--------------------------------------- Iteration 3329( 2) --------------------------------------- +--------------------------------------- Iteration 3329( 3) --------------------------------------- +--------------------------------------- Iteration 3329( 4) --------------------------------------- +--------------------------------------- Iteration 3329( 5) --------------------------------------- +--------------------------------------- Iteration 3329( 6) --------------------------------------- +--------------------------------------- Iteration 3329( 7) --------------------------------------- +--------------------------------------- Iteration 3329( 8) --------------------------------------- +--------------------------------------- Iteration 3329( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4714.45604 -4627.02947 -4758.22793 107.11643 435.69872 17.41581 + Hartree 3183.63252 3354.47771 3080.99138 27.11661 212.58043 -24.43111 + E(xc) -1795.88211 -1796.15998 -1796.55776 -0.25921 -0.15134 0.22303 + Local -4194.54028 -4463.25712 -4049.75870 -132.32609 -632.60822 7.25963 + n-local -417.88174 -416.47838 -406.54538 7.27298 13.96947 2.17339 + augment 215.24256 214.27370 214.24859 -0.61032 -2.08080 -0.68962 + Kinetic 7194.93527 7176.58030 7181.96214 -5.54374 -33.77195 -14.31752 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3330( 1) --------------------------------------- +--------------------------------------- Iteration 3330( 2) --------------------------------------- +--------------------------------------- Iteration 3330( 3) --------------------------------------- +--------------------------------------- Iteration 3330( 4) --------------------------------------- +--------------------------------------- Iteration 3330( 5) --------------------------------------- +--------------------------------------- Iteration 3330( 6) --------------------------------------- +--------------------------------------- Iteration 3330( 7) --------------------------------------- +--------------------------------------- Iteration 3330( 8) --------------------------------------- +--------------------------------------- Iteration 3330( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3332( 5) --------------------------------------- +--------------------------------------- Iteration 3332( 6) --------------------------------------- +--------------------------------------- Iteration 3332( 7) --------------------------------------- +--------------------------------------- Iteration 3332( 8) --------------------------------------- +--------------------------------------- Iteration 3332( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.16181 -4585.78151 -4701.60879 102.57035 412.16737 76.36133 + Hartree 3124.63850 3344.34324 3104.80652 27.00369 207.99870 -6.84475 + E(xc) -1795.14360 -1795.73327 -1796.16903 -0.29642 -0.06329 0.14976 + Local -4000.28423 -4487.47132 -4127.02513 -127.76090 -605.12707 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Iteration 3333( 7) --------------------------------------- +--------------------------------------- Iteration 3333( 8) --------------------------------------- +--------------------------------------- Iteration 3333( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.29867 -4554.98505 -4697.27508 105.53486 397.74745 101.26316 + Hartree 3104.41393 3343.45431 3110.97753 27.49724 204.24536 0.49320 + E(xc) -1794.97551 -1795.69690 -1796.02189 -0.30761 -0.02373 0.11625 + Local -3933.18618 -4513.81053 -4137.77055 -130.56839 -587.73666 -95.35588 + n-local -428.55699 -411.75999 -405.17287 7.68705 11.18751 5.85167 + augment 216.33308 213.69926 214.19399 -0.57354 -1.91646 -1.02553 + Kinetic 7204.18843 7163.66867 7177.34749 -4.52489 -32.23150 -18.82313 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.84776541 eV + + energy without entropy= -554.84776541 energy(sigma->0) = -554.84776541 +--------------------------------------- Iteration 3334( 1) --------------------------------------- +--------------------------------------- Iteration 3334( 2) --------------------------------------- +--------------------------------------- Iteration 3334( 3) --------------------------------------- +--------------------------------------- Iteration 3334( 4) --------------------------------------- +--------------------------------------- Iteration 3334( 5) --------------------------------------- +--------------------------------------- Iteration 3334( 6) --------------------------------------- +--------------------------------------- Iteration 3334( 7) --------------------------------------- +--------------------------------------- Iteration 3334( 8) --------------------------------------- +--------------------------------------- Iteration 3334( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4954.67763 -4519.61285 -4700.56919 109.54258 382.59552 128.00931 + Hartree 3085.98794 3343.56727 3115.72922 28.21473 200.31095 8.86832 + E(xc) -1794.88750 -1795.73648 -1795.90202 -0.31711 0.01251 0.07890 + Local -3872.31949 -4545.45210 -4140.10812 -134.53800 -569.58522 -128.40293 + n-local -430.83070 -409.38416 -406.78458 7.82757 10.11282 7.11964 + augment 216.63280 213.52998 214.31044 -0.56778 -1.85187 -1.13341 + Kinetic 7207.16776 7159.99486 7177.01012 -4.41547 -31.51357 -20.24595 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.84600 3.67933 20.45867 5.74653 -9.91886 -5.70612 + in kB 24.48576 6.50666 36.17986 10.16237 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3336( 4) --------------------------------------- +--------------------------------------- Iteration 3336( 5) --------------------------------------- +--------------------------------------- Iteration 3336( 6) --------------------------------------- +--------------------------------------- Iteration 3336( 7) --------------------------------------- +--------------------------------------- Iteration 3336( 8) --------------------------------------- +--------------------------------------- Iteration 3336( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.28174 -4448.27417 -4723.10998 117.19699 357.36989 181.64421 + Hartree 3058.46006 3345.78601 3121.23858 32.00747 193.80498 26.79740 + E(xc) -1795.08914 -1796.14026 -1795.95687 -0.31727 0.05437 -0.00771 + Local -3782.73967 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Iteration 3337( 6) --------------------------------------- +--------------------------------------- Iteration 3337( 7) --------------------------------------- +--------------------------------------- Iteration 3337( 8) --------------------------------------- +--------------------------------------- Iteration 3337( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.69851 -4419.63165 -4738.36643 119.21571 349.86736 204.70092 + Hartree 3050.12782 3346.60023 3122.11173 35.75480 191.64060 34.91183 + E(xc) -1795.37090 -1796.47829 -1796.15078 -0.30495 0.05176 -0.04890 + Local -3757.45685 -4638.74408 -4112.43995 -151.13287 -530.27242 -224.95558 + n-local -433.04925 -401.54647 -410.89261 7.04505 8.27038 11.32351 + augment 217.14956 213.02089 214.65128 -0.41172 -1.71027 -1.46978 + 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--------------------------------------- +--------------------------------------- Iteration 3339( 2) --------------------------------------- +--------------------------------------- Iteration 3339( 3) --------------------------------------- +--------------------------------------- Iteration 3339( 4) --------------------------------------- +--------------------------------------- Iteration 3339( 5) --------------------------------------- +--------------------------------------- Iteration 3339( 6) --------------------------------------- +--------------------------------------- Iteration 3339( 7) --------------------------------------- +--------------------------------------- Iteration 3339( 8) --------------------------------------- +--------------------------------------- Iteration 3339( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 3342( 8) --------------------------------------- +--------------------------------------- Iteration 3342( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4998.80632 -4446.61884 -4783.23415 122.41254 356.07758 218.38038 + Hartree 3051.06801 3318.15233 3114.56369 76.73229 189.98623 45.82470 + E(xc) -1796.77241 -1797.50994 -1796.99610 -0.26183 -0.08203 0.02332 + Local -3796.69404 -4584.33517 -4062.63726 -202.45158 -532.67681 -248.64588 + n-local -426.98321 -400.82017 -413.84547 3.74784 9.98750 10.84062 + augment 216.93166 213.25516 214.80955 0.17333 -1.75375 -1.52883 + Kinetic 7219.31015 7159.62071 7184.93011 6.84686 -29.67436 -24.68629 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3344( 3) --------------------------------------- +--------------------------------------- Iteration 3344( 4) --------------------------------------- +--------------------------------------- Iteration 3344( 5) --------------------------------------- +--------------------------------------- Iteration 3344( 6) --------------------------------------- +--------------------------------------- Iteration 3344( 7) --------------------------------------- +--------------------------------------- Iteration 3344( 8) --------------------------------------- +--------------------------------------- Iteration 3344( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.30814 -4521.73417 -4764.56327 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+--------------------------------------- Iteration 3345( 5) --------------------------------------- +--------------------------------------- Iteration 3345( 6) --------------------------------------- +--------------------------------------- Iteration 3345( 7) --------------------------------------- +--------------------------------------- Iteration 3345( 8) --------------------------------------- +--------------------------------------- Iteration 3345( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.24979 -4559.54686 -4747.76194 139.01074 346.41417 168.81869 + Hartree 3071.68648 3290.88092 3110.23987 103.17594 186.87572 39.38902 + E(xc) -1797.39255 -1797.60049 -1797.48076 -0.35439 -0.07284 0.21460 + Local -3875.51557 -4453.49322 -4089.47063 -247.58073 -520.36372 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7) --------------------------------------- +--------------------------------------- Iteration 3346( 8) --------------------------------------- +--------------------------------------- Iteration 3346( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.88432 -4593.31499 -4727.42654 143.52484 335.13463 153.70399 + Hartree 3076.92796 3284.33288 3110.79831 107.80465 183.40670 39.44590 + E(xc) -1797.59681 -1797.68807 -1797.71756 -0.37455 -0.04413 0.28339 + Local -3890.97845 -4416.01683 -4108.35521 -256.80124 -506.46575 -185.04411 + n-local -421.85488 -410.88897 -408.45773 4.39435 8.56473 4.95268 + augment 216.64225 214.23343 214.52055 0.35603 -1.61831 -1.09221 + Kinetic 7216.04471 7172.74660 7182.79518 12.29761 -28.04589 -20.14239 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.43185 -4621.28240 -4705.07878 145.88761 320.99143 141.75320 + Hartree 3079.77680 3278.61494 3112.83159 109.38435 178.65404 40.96217 + E(xc) -1797.76570 -1797.79193 -1797.95175 -0.38583 -0.00849 0.34534 + Local -3896.71433 -4384.53435 -4130.72115 -260.55408 -488.60273 -176.67125 + n-local -421.92331 -412.76654 -406.75886 4.57867 7.64458 3.56412 + augment 216.66166 214.47260 214.48158 0.34858 -1.54387 -0.97124 + Kinetic 7215.43934 7175.93982 7182.39126 12.58162 -27.37632 -18.93323 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.81543 9.42496 25.96670 11.84092 -10.24136 -9.95089 + in kB 56.26357 16.66744 45.92045 20.93992 -18.11120 -17.59752 + external pressure = 39.62 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--------------------------------------- +--------------------------------------- Iteration 3348( 3) --------------------------------------- +--------------------------------------- Iteration 3348( 4) --------------------------------------- +--------------------------------------- Iteration 3348( 5) --------------------------------------- +--------------------------------------- Iteration 3348( 6) --------------------------------------- +--------------------------------------- Iteration 3348( 7) --------------------------------------- +--------------------------------------- Iteration 3348( 8) --------------------------------------- +--------------------------------------- Iteration 3348( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.45831 -4642.91055 -4682.60133 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+--------------------------------------- Iteration 3350( 7) --------------------------------------- +--------------------------------------- Iteration 3350( 8) --------------------------------------- +--------------------------------------- Iteration 3350( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.74425 -4666.26443 -4648.16431 140.05499 278.27344 130.27856 + Hartree 3074.34234 3261.24068 3123.91364 97.45695 159.13710 50.52228 + E(xc) -1798.00676 -1798.03649 -1798.41654 -0.40222 0.05904 0.42761 + Local -3865.92398 -4324.73309 -4193.86124 -240.65804 -428.74835 -178.46371 + n-local -424.37611 -415.57928 -403.73444 5.40482 5.59893 1.26967 + augment 216.95090 215.02740 214.56465 0.21726 -1.38381 -0.72867 + Kinetic 7214.44173 7181.34339 7181.68642 11.32560 -26.06793 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Iteration 3352( 1) --------------------------------------- +--------------------------------------- Iteration 3352( 2) --------------------------------------- +--------------------------------------- Iteration 3352( 3) --------------------------------------- +--------------------------------------- Iteration 3352( 4) --------------------------------------- +--------------------------------------- Iteration 3352( 5) --------------------------------------- +--------------------------------------- Iteration 3352( 6) --------------------------------------- +--------------------------------------- Iteration 3352( 7) --------------------------------------- +--------------------------------------- Iteration 3352( 8) --------------------------------------- +--------------------------------------- Iteration 3352( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.31624667 eV + + energy without entropy= -555.31624667 energy(sigma->0) = -555.31624667 +--------------------------------------- Iteration 3355( 1) --------------------------------------- +--------------------------------------- Iteration 3355( 2) --------------------------------------- +--------------------------------------- Iteration 3355( 3) --------------------------------------- +--------------------------------------- Iteration 3355( 4) --------------------------------------- +--------------------------------------- Iteration 3355( 5) --------------------------------------- +--------------------------------------- Iteration 3355( 6) --------------------------------------- +--------------------------------------- Iteration 3355( 7) --------------------------------------- +--------------------------------------- Iteration 3355( 8) --------------------------------------- +--------------------------------------- Iteration 3355( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.86871 -4590.50617 -4734.47537 125.13297 255.68250 163.65415 + Hartree 3047.78601 3241.51440 3098.71817 68.21056 121.25731 62.64143 + E(xc) -1797.55518 -1797.88594 -1797.56594 -0.40746 -0.21405 0.34884 + Local -3783.38235 -4370.42493 -4089.12309 -192.53976 -364.51996 -223.70942 + n-local -426.47700 -408.47626 -412.32468 6.76995 9.32917 3.37130 + augment 217.04786 214.52904 215.18841 -0.10289 -1.51237 -0.74871 + Kinetic 7212.66097 7172.93445 7184.92486 6.30465 -25.75538 -14.63929 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3357( 3) --------------------------------------- +--------------------------------------- Iteration 3357( 4) --------------------------------------- +--------------------------------------- Iteration 3357( 5) --------------------------------------- +--------------------------------------- Iteration 3357( 6) --------------------------------------- +--------------------------------------- Iteration 3357( 7) --------------------------------------- +--------------------------------------- Iteration 3357( 8) --------------------------------------- +--------------------------------------- Iteration 3357( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.45924 -4532.16156 -4825.89146 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Iteration 3359( 7) --------------------------------------- +--------------------------------------- Iteration 3359( 8) --------------------------------------- +--------------------------------------- Iteration 3359( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.11066 -4505.77624 -4909.21055 135.94611 228.56703 155.09318 + Hartree 3031.47649 3243.86527 3023.85819 67.54887 96.74752 56.69090 + E(xc) -1796.35606 -1796.83334 -1795.88308 -0.48394 -0.29057 0.35189 + Local -3766.86251 -4448.15845 -3852.36796 -201.59909 -313.21589 -210.83200 + n-local -421.87898 -399.91374 -420.19880 8.28445 10.10791 3.14866 + augment 215.93279 213.25244 215.24649 -0.18061 -1.33207 -0.67110 + Kinetic 7203.04808 7162.52413 7188.83225 5.45889 -22.38535 -13.58952 + Fock 0.00000 0.00000 0.00000 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3361( 1) --------------------------------------- +--------------------------------------- Iteration 3361( 2) --------------------------------------- +--------------------------------------- Iteration 3361( 3) --------------------------------------- +--------------------------------------- Iteration 3361( 4) --------------------------------------- +--------------------------------------- Iteration 3361( 5) --------------------------------------- +--------------------------------------- Iteration 3361( 6) --------------------------------------- +--------------------------------------- Iteration 3361( 7) --------------------------------------- +--------------------------------------- Iteration 3361( 8) --------------------------------------- +--------------------------------------- Iteration 3361( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3362( 3) --------------------------------------- +--------------------------------------- Iteration 3362( 4) --------------------------------------- +--------------------------------------- Iteration 3362( 5) --------------------------------------- +--------------------------------------- Iteration 3362( 6) --------------------------------------- +--------------------------------------- Iteration 3362( 7) --------------------------------------- +--------------------------------------- Iteration 3362( 8) --------------------------------------- +--------------------------------------- Iteration 3362( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.41798 -4570.00993 -4965.75140 124.49683 187.46069 123.77009 + Hartree 3029.20446 3214.18664 2984.03805 66.71013 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--------------------------------------- +--------------------------------------- Iteration 3363( 6) --------------------------------------- +--------------------------------------- Iteration 3363( 7) --------------------------------------- +--------------------------------------- Iteration 3363( 8) --------------------------------------- +--------------------------------------- Iteration 3363( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.18449 -4612.80208 -4961.56453 113.58207 176.48747 112.99051 + Hartree 3030.19324 3196.76367 2979.39852 64.77785 81.87081 43.81479 + E(xc) -1794.65620 -1794.63641 -1794.15962 -0.48496 -0.16774 0.37241 + Local -3818.21947 -4301.09774 -3759.45444 -179.93464 -251.74581 -159.27409 + n-local -414.82440 -405.59858 -417.70528 6.85333 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--------------------------------------- +--------------------------------------- Iteration 3364( 8) --------------------------------------- +--------------------------------------- Iteration 3364( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.29069 -4659.48829 -4947.38002 100.86482 169.01818 103.45361 + Hartree 3031.79611 3177.47253 2978.82110 62.64983 82.41750 40.13698 + E(xc) -1794.28296 -1794.18922 -1793.89690 -0.45854 -0.13269 0.36612 + Local -3830.96514 -4238.00221 -3772.06017 -166.60981 -245.83248 -146.57022 + n-local -414.35728 -407.63418 -415.69937 5.94626 6.26531 1.00997 + augment 214.18106 212.89003 214.37254 0.28004 -1.02249 -0.33264 + Kinetic 7183.69105 7158.64117 7183.74366 11.12334 -17.87555 -7.71094 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.36089067 eV + + energy without entropy= -554.36089067 energy(sigma->0) = -554.36089067 +--------------------------------------- Iteration 3365( 1) --------------------------------------- +--------------------------------------- Iteration 3365( 2) --------------------------------------- +--------------------------------------- Iteration 3365( 3) --------------------------------------- +--------------------------------------- Iteration 3365( 4) --------------------------------------- +--------------------------------------- Iteration 3365( 5) --------------------------------------- +--------------------------------------- Iteration 3365( 6) --------------------------------------- +--------------------------------------- Iteration 3365( 7) --------------------------------------- +--------------------------------------- Iteration 3365( 8) --------------------------------------- +--------------------------------------- Iteration 3365( 9) --------------------------------------- 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Iteration 3366( 2) --------------------------------------- +--------------------------------------- Iteration 3366( 3) --------------------------------------- +--------------------------------------- Iteration 3366( 4) --------------------------------------- +--------------------------------------- Iteration 3366( 5) --------------------------------------- +--------------------------------------- Iteration 3366( 6) --------------------------------------- +--------------------------------------- Iteration 3366( 7) --------------------------------------- +--------------------------------------- Iteration 3366( 8) --------------------------------------- +--------------------------------------- Iteration 3366( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.36705 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--------------------------------------- +--------------------------------------- Iteration 3367( 5) --------------------------------------- +--------------------------------------- Iteration 3367( 6) --------------------------------------- +--------------------------------------- Iteration 3367( 7) --------------------------------------- +--------------------------------------- Iteration 3367( 8) --------------------------------------- +--------------------------------------- Iteration 3367( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.73624 -4780.29132 -4876.17423 74.53447 177.47142 95.22335 + Hartree 3036.06433 3126.09106 2990.84444 62.50451 98.11135 34.59170 + E(xc) -1793.26685 -1793.29271 -1793.44140 -0.36951 -0.00124 0.30749 + Local -3843.65363 -4073.07432 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Iteration 3368( 6) --------------------------------------- +--------------------------------------- Iteration 3368( 7) --------------------------------------- +--------------------------------------- Iteration 3368( 8) --------------------------------------- +--------------------------------------- Iteration 3368( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.05082 -4803.28903 -4855.29843 76.22122 193.59239 102.66243 + Hartree 3036.02213 3116.58070 2995.84839 66.49332 107.29375 36.00685 + E(xc) -1793.02268 -1793.13969 -1793.35865 -0.35229 0.02979 0.27019 + Local -3839.53454 -4042.29384 -3872.39027 -149.23497 -295.25014 -140.78244 + n-local -419.61597 -413.81030 -408.58855 3.24890 4.80886 1.83171 + augment 214.20909 213.36473 213.95417 0.43125 -1.23792 -0.21103 + 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1) --------------------------------------- +--------------------------------------- Iteration 3370( 2) --------------------------------------- +--------------------------------------- Iteration 3370( 3) --------------------------------------- +--------------------------------------- Iteration 3370( 4) --------------------------------------- +--------------------------------------- Iteration 3370( 5) --------------------------------------- +--------------------------------------- Iteration 3370( 6) --------------------------------------- +--------------------------------------- Iteration 3370( 7) --------------------------------------- +--------------------------------------- Iteration 3370( 8) --------------------------------------- +--------------------------------------- Iteration 3370( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3371( 3) --------------------------------------- +--------------------------------------- Iteration 3371( 4) --------------------------------------- +--------------------------------------- Iteration 3371( 5) --------------------------------------- +--------------------------------------- Iteration 3371( 6) --------------------------------------- +--------------------------------------- Iteration 3371( 7) --------------------------------------- +--------------------------------------- Iteration 3371( 8) --------------------------------------- +--------------------------------------- Iteration 3371( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.70667 -4801.89971 -4831.83006 121.18684 281.96101 150.46218 + Hartree 3032.13261 3119.21705 3005.59955 91.41914 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--------------------------------------- +--------------------------------------- Iteration 3373( 8) --------------------------------------- +--------------------------------------- Iteration 3373( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.63107 -4753.68880 -4844.03081 171.80322 352.82018 183.76243 + Hartree 3029.61445 3139.31667 3007.39878 111.92877 162.82425 57.96522 + E(xc) -1793.07569 -1793.65731 -1793.58715 -0.41819 -0.11751 0.02325 + Local -3798.31391 -4114.12509 -3890.73365 -282.55563 -495.75665 -236.71117 + n-local -425.06512 -411.07140 -410.49503 6.92480 11.86537 7.21559 + augment 215.00254 213.80148 214.09996 -0.25857 -2.17828 -0.49104 + Kinetic 7179.59132 7165.53469 7170.70484 3.33710 -35.42835 -5.92956 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3375( 3) --------------------------------------- +--------------------------------------- Iteration 3375( 4) --------------------------------------- +--------------------------------------- Iteration 3375( 5) --------------------------------------- +--------------------------------------- Iteration 3375( 6) --------------------------------------- +--------------------------------------- Iteration 3375( 7) --------------------------------------- +--------------------------------------- Iteration 3375( 8) --------------------------------------- +--------------------------------------- Iteration 3375( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.04754 -4700.00853 -4862.98410 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3377( 7) --------------------------------------- +--------------------------------------- Iteration 3377( 8) --------------------------------------- +--------------------------------------- Iteration 3377( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4983.72523 -4667.47409 -4873.96019 250.61139 413.42959 181.67871 + Hartree 3021.10588 3181.57015 3006.59233 134.18531 187.10337 56.04571 + E(xc) -1793.50980 -1794.11026 -1793.84091 -0.50211 -0.08716 0.01914 + Local -3771.52089 -4237.71448 -3859.96420 -375.58318 -576.52289 -231.75461 + n-local -426.11837 -408.89815 -413.66310 10.71451 13.26726 7.47613 + augment 215.61564 213.83300 214.32025 -0.84197 -2.42067 -0.49549 + Kinetic 7187.60739 7163.68650 7170.01070 -6.42743 -40.69891 -5.95927 + Fock 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 3379( 3) --------------------------------------- +--------------------------------------- Iteration 3379( 4) --------------------------------------- +--------------------------------------- Iteration 3379( 5) --------------------------------------- +--------------------------------------- Iteration 3379( 6) --------------------------------------- +--------------------------------------- Iteration 3379( 7) --------------------------------------- +--------------------------------------- Iteration 3379( 8) --------------------------------------- +--------------------------------------- Iteration 3379( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.86345 -4654.99274 -4866.84041 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drift: -0.046904 -0.180530 -0.166759 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.24109145 eV + + energy without entropy= -554.24109145 energy(sigma->0) = -554.24109145 +--------------------------------------- Iteration 3381( 1) --------------------------------------- +--------------------------------------- Iteration 3381( 2) --------------------------------------- +--------------------------------------- Iteration 3381( 3) --------------------------------------- +--------------------------------------- Iteration 3381( 4) --------------------------------------- +--------------------------------------- Iteration 3381( 5) --------------------------------------- +--------------------------------------- Iteration 3381( 6) --------------------------------------- +--------------------------------------- Iteration 3381( 7) --------------------------------------- +--------------------------------------- Iteration 3381( 8) --------------------------------------- +--------------------------------------- Iteration 3381( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.29351 -4641.80318 -4843.39466 264.10068 354.00670 72.49542 + Hartree 3000.68596 3212.21539 3024.95631 138.52823 185.39001 17.95715 + E(xc) -1794.01611 -1794.11776 -1794.25132 -0.49653 0.16506 0.16456 + Local -3727.72995 -4295.32198 -3907.49539 -392.37532 -524.43089 -91.29823 + n-local -423.80811 -412.99864 -411.56424 11.07039 7.84448 2.53749 + augment 215.85437 213.88046 214.20567 -0.88538 -1.99696 -0.00268 + Kinetic 7195.22398 7159.81827 7170.31100 -7.89544 -36.57072 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Iteration 3383( 1) --------------------------------------- +--------------------------------------- Iteration 3383( 2) --------------------------------------- +--------------------------------------- Iteration 3383( 3) --------------------------------------- +--------------------------------------- Iteration 3383( 4) --------------------------------------- +--------------------------------------- Iteration 3383( 5) --------------------------------------- +--------------------------------------- Iteration 3383( 6) --------------------------------------- +--------------------------------------- Iteration 3383( 7) --------------------------------------- +--------------------------------------- Iteration 3383( 8) --------------------------------------- +--------------------------------------- Iteration 3383( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3384( 3) --------------------------------------- +--------------------------------------- Iteration 3384( 4) --------------------------------------- +--------------------------------------- Iteration 3384( 5) --------------------------------------- +--------------------------------------- Iteration 3384( 6) --------------------------------------- +--------------------------------------- Iteration 3384( 7) --------------------------------------- +--------------------------------------- Iteration 3384( 8) --------------------------------------- +--------------------------------------- Iteration 3384( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.99838 -4594.36894 -4808.31087 224.79121 307.12787 -31.20462 + Hartree 2976.74512 3233.83257 3049.68982 137.95406 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--------------------------------------- +--------------------------------------- Iteration 3386( 8) --------------------------------------- +--------------------------------------- Iteration 3386( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5096.05460 -4556.84825 -4804.70202 183.36361 298.91669 -74.93144 + Hartree 2960.36637 3248.45732 3061.83534 133.77483 177.63605 -60.74787 + E(xc) -1793.99890 -1794.59994 -1794.51852 -0.20679 0.29038 0.25772 + Local -3606.31263 -4410.41454 -3984.23154 -318.92498 -468.68202 127.10758 + n-local -427.76771 -406.58008 -410.15583 3.85954 4.13412 -2.42455 + augment 215.93163 213.18863 214.12758 -0.06907 -1.57434 0.69637 + Kinetic 7198.55780 7156.17550 7174.20496 2.52369 -31.55686 9.92503 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3388( 3) --------------------------------------- +--------------------------------------- Iteration 3388( 4) --------------------------------------- +--------------------------------------- Iteration 3388( 5) --------------------------------------- +--------------------------------------- Iteration 3388( 6) --------------------------------------- +--------------------------------------- Iteration 3388( 7) --------------------------------------- +--------------------------------------- Iteration 3388( 8) --------------------------------------- +--------------------------------------- Iteration 3388( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5098.29382 -4531.90485 -4816.23616 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3390( 7) --------------------------------------- +--------------------------------------- Iteration 3390( 8) --------------------------------------- +--------------------------------------- Iteration 3390( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.78618 -4527.63921 -4826.22593 140.84562 328.85548 -69.12026 + Hartree 2951.84628 3261.75278 3079.40490 123.73611 169.36204 -91.71943 + E(xc) -1794.69424 -1795.26642 -1794.77334 -0.07444 0.25830 0.02917 + Local -3610.26181 -4451.50909 -3985.52654 -270.46508 -485.83946 157.90690 + n-local -422.55449 -402.82946 -414.38388 0.73954 6.45400 2.18157 + augment 215.46740 212.90790 214.41617 0.28209 -1.84100 0.47544 + Kinetic 7198.42539 7158.36416 7179.88213 7.13578 -36.02318 7.69761 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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7) --------------------------------------- +--------------------------------------- Iteration 3394( 8) --------------------------------------- +--------------------------------------- Iteration 3394( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.17799 -4606.01175 -4778.41167 172.89917 359.31576 13.73275 + Hartree 2973.41142 3227.64001 3109.18927 118.66955 150.55592 -56.75795 + E(xc) -1795.75164 -1796.12429 -1795.66833 -0.17092 0.20977 0.05677 + Local -3678.77656 -4341.30558 -4062.86139 -291.75508 -490.63706 45.41981 + n-local -420.13037 -406.14506 -414.16589 4.20842 9.86153 4.17822 + augment 215.61362 213.54916 214.67344 -0.08420 -2.29594 -0.00200 + Kinetic 7200.04312 7166.11672 7182.02420 3.58564 -42.53437 -0.47415 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3396( 3) --------------------------------------- +--------------------------------------- Iteration 3396( 4) --------------------------------------- +--------------------------------------- Iteration 3396( 5) --------------------------------------- +--------------------------------------- Iteration 3396( 6) --------------------------------------- +--------------------------------------- Iteration 3396( 7) --------------------------------------- +--------------------------------------- Iteration 3396( 8) --------------------------------------- +--------------------------------------- Iteration 3396( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.99772 -4673.99563 -4727.25841 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+--------------------------------------- Iteration 3397( 5) --------------------------------------- +--------------------------------------- Iteration 3397( 6) --------------------------------------- +--------------------------------------- Iteration 3397( 7) --------------------------------------- +--------------------------------------- Iteration 3397( 8) --------------------------------------- +--------------------------------------- Iteration 3397( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.35084 -4702.43634 -4703.91873 218.91007 357.91540 84.75514 + Hartree 2997.35267 3191.98547 3132.65778 130.60513 133.37111 -11.90957 + E(xc) -1796.65127 -1796.55633 -1796.53495 -0.21129 0.13779 0.09654 + Local -3738.83799 -4214.96168 -4156.23764 -346.21852 -469.94508 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drift: 0.124896 -0.126440 0.142730 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.93500140 eV + + energy without entropy= -553.93500140 energy(sigma->0) = -553.93500140 +--------------------------------------- Iteration 3398( 1) --------------------------------------- +--------------------------------------- Iteration 3398( 2) --------------------------------------- +--------------------------------------- Iteration 3398( 3) --------------------------------------- +--------------------------------------- Iteration 3398( 4) --------------------------------------- +--------------------------------------- Iteration 3398( 5) --------------------------------------- +--------------------------------------- Iteration 3398( 6) --------------------------------------- +--------------------------------------- Iteration 3398( 7) --------------------------------------- +--------------------------------------- Iteration 3398( 8) --------------------------------------- +--------------------------------------- Iteration 3398( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.69141 -4721.98101 -4685.45557 235.98516 351.23548 102.85102 + Hartree 3003.71126 3184.83893 3136.73912 137.31464 127.61958 3.08010 + E(xc) -1796.85034 -1796.65668 -1796.72103 -0.22140 0.10826 0.12882 + Local -3750.94041 -4189.26193 -4177.67528 -369.20379 -457.77963 -100.66020 + n-local -417.12495 -413.83802 -408.55705 7.36874 11.91046 5.63166 + augment 215.85823 214.31366 214.39477 -0.46542 -2.45219 -0.52670 + Kinetic 7205.92708 7173.38783 7180.36115 -1.80798 -43.65503 -7.59186 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -553.87707986 eV + + energy without entropy= -553.87707986 energy(sigma->0) = -553.87707986 +--------------------------------------- Iteration 3399( 1) --------------------------------------- +--------------------------------------- Iteration 3399( 2) --------------------------------------- +--------------------------------------- Iteration 3399( 3) --------------------------------------- +--------------------------------------- Iteration 3399( 4) --------------------------------------- +--------------------------------------- Iteration 3399( 5) --------------------------------------- +--------------------------------------- Iteration 3399( 6) --------------------------------------- +--------------------------------------- Iteration 3399( 7) --------------------------------------- +--------------------------------------- Iteration 3399( 8) --------------------------------------- +--------------------------------------- Iteration 3399( 9) 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Iteration 3401( 4) --------------------------------------- +--------------------------------------- Iteration 3401( 5) --------------------------------------- +--------------------------------------- Iteration 3401( 6) --------------------------------------- +--------------------------------------- Iteration 3401( 7) --------------------------------------- +--------------------------------------- Iteration 3401( 8) --------------------------------------- +--------------------------------------- Iteration 3401( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.89319 -4713.41909 -4665.76784 284.18638 316.27316 132.65224 + Hartree 3007.05135 3188.11524 3130.15838 156.61480 111.01307 41.95959 + E(xc) -1796.71434 -1796.62750 -1796.67000 -0.28068 0.01904 0.29262 + Local 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Iteration 3402( 6) --------------------------------------- +--------------------------------------- Iteration 3402( 7) --------------------------------------- +--------------------------------------- Iteration 3402( 8) --------------------------------------- +--------------------------------------- Iteration 3402( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.28565 -4690.80875 -4670.06862 296.17062 302.39215 136.34505 + Hartree 3002.94203 3197.35429 3122.17212 160.72796 106.16215 52.10313 + E(xc) -1796.47416 -1796.52587 -1796.51363 -0.31720 -0.00848 0.35407 + Local -3707.94054 -4230.65176 -4175.60723 -449.88165 -391.25204 -188.14561 + n-local -422.26668 -412.40587 -407.00296 10.12620 11.54982 2.48089 + augment 216.36810 214.23834 213.98456 -0.66423 -2.22228 -0.49330 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--------------------------------------- +--------------------------------------- Iteration 3404( 2) --------------------------------------- +--------------------------------------- Iteration 3404( 3) --------------------------------------- +--------------------------------------- Iteration 3404( 4) --------------------------------------- +--------------------------------------- Iteration 3404( 5) --------------------------------------- +--------------------------------------- Iteration 3404( 6) --------------------------------------- +--------------------------------------- Iteration 3404( 7) --------------------------------------- +--------------------------------------- Iteration 3404( 8) --------------------------------------- +--------------------------------------- Iteration 3404( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3407( 7) --------------------------------------- +--------------------------------------- Iteration 3407( 8) --------------------------------------- +--------------------------------------- Iteration 3407( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5116.97773 -4537.93786 -4760.11230 293.33730 237.28233 153.31160 + Hartree 2968.50378 3262.16487 3071.70519 170.81975 91.32586 83.18810 + E(xc) -1795.31238 -1795.88099 -1795.42102 -0.28512 0.05215 0.48847 + Local -3597.90353 -4442.39888 -4036.14451 -460.06740 -315.72951 -240.06463 + n-local -426.26940 -402.90211 -408.56400 8.55166 8.32977 0.35182 + augment 216.29069 213.04063 213.33165 -0.44597 -1.99254 -0.39460 + Kinetic 7214.73635 7162.36664 7167.79162 -1.38476 -36.04911 -8.56968 + Fock 0.00000 0.00000 0.00000 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Iteration 3410( 4) --------------------------------------- +--------------------------------------- Iteration 3410( 5) --------------------------------------- +--------------------------------------- Iteration 3410( 6) --------------------------------------- +--------------------------------------- Iteration 3410( 7) --------------------------------------- +--------------------------------------- Iteration 3410( 8) --------------------------------------- +--------------------------------------- Iteration 3410( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5118.82216 -4481.23219 -4826.13208 279.65763 213.69730 190.42292 + Hartree 2951.13331 3288.49921 3052.87413 187.15496 83.67905 92.58916 + E(xc) -1794.75670 -1795.27452 -1794.69481 -0.12527 0.14289 0.44163 + Local 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Iteration 3411( 6) --------------------------------------- +--------------------------------------- Iteration 3411( 7) --------------------------------------- +--------------------------------------- Iteration 3411( 8) --------------------------------------- +--------------------------------------- Iteration 3411( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5116.59702 -4470.25644 -4837.58603 282.75285 212.41756 210.74656 + Hartree 2948.08931 3296.13140 3050.79442 195.05400 81.10597 94.51127 + E(xc) -1794.68528 -1795.15621 -1794.63135 -0.09175 0.15680 0.39416 + Local -3574.55838 -4541.23962 -3944.56033 -479.10018 -279.06950 -304.06673 + n-local -425.18295 -401.41445 -412.51884 4.56210 6.69164 3.89786 + augment 216.07785 212.51941 213.64362 -0.17121 -2.10736 -0.79055 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.94067890 eV + + energy without entropy= -554.94067890 energy(sigma->0) = -554.94067890 +--------------------------------------- Iteration 3412( 1) --------------------------------------- +--------------------------------------- Iteration 3412( 2) --------------------------------------- +--------------------------------------- Iteration 3412( 3) --------------------------------------- +--------------------------------------- Iteration 3412( 4) --------------------------------------- +--------------------------------------- Iteration 3412( 5) --------------------------------------- +--------------------------------------- Iteration 3412( 6) --------------------------------------- +--------------------------------------- Iteration 3412( 7) --------------------------------------- +--------------------------------------- Iteration 3412( 8) --------------------------------------- +--------------------------------------- Iteration 3412( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5114.05052 -4462.56666 -4841.97277 290.58807 215.41195 234.44181 + Hartree 2946.51997 3304.05406 3051.07453 203.55895 78.76504 95.86685 + E(xc) -1794.69385 -1795.09961 -1794.68078 -0.07000 0.15614 0.32659 + Local -3574.72017 -4556.81672 -3941.26331 -495.64875 -278.35807 -326.31466 + n-local -424.90628 -402.01889 -412.36924 4.30379 7.00693 5.68437 + augment 216.03741 212.47986 213.74357 -0.18588 -2.19021 -0.97073 + Kinetic 7209.19558 7153.46372 7172.33448 0.60509 -40.78403 -16.53619 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3413( 1) --------------------------------------- +--------------------------------------- Iteration 3413( 2) --------------------------------------- +--------------------------------------- Iteration 3413( 3) --------------------------------------- +--------------------------------------- Iteration 3413( 4) --------------------------------------- +--------------------------------------- Iteration 3413( 5) --------------------------------------- +--------------------------------------- Iteration 3413( 6) --------------------------------------- +--------------------------------------- Iteration 3413( 7) --------------------------------------- +--------------------------------------- Iteration 3413( 8) --------------------------------------- +--------------------------------------- Iteration 3413( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3414( 3) --------------------------------------- +--------------------------------------- Iteration 3414( 4) --------------------------------------- +--------------------------------------- Iteration 3414( 5) --------------------------------------- +--------------------------------------- Iteration 3414( 6) --------------------------------------- +--------------------------------------- Iteration 3414( 7) --------------------------------------- +--------------------------------------- Iteration 3414( 8) --------------------------------------- +--------------------------------------- Iteration 3414( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.10321 -4454.27995 -4833.03154 319.10207 233.31539 283.44323 + Hartree 2946.46194 3321.72964 3057.29989 220.40595 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--------------------------------------- +--------------------------------------- Iteration 3415( 6) --------------------------------------- +--------------------------------------- Iteration 3415( 7) --------------------------------------- +--------------------------------------- Iteration 3415( 8) --------------------------------------- +--------------------------------------- Iteration 3415( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.41883 -4451.21668 -4823.51909 338.66450 246.30848 302.41680 + Hartree 2947.04064 3331.37186 3062.20889 227.87981 73.08208 94.35199 + E(xc) -1795.05075 -1795.16899 -1795.23566 -0.05976 0.04327 0.07996 + Local -3579.30269 -4597.41377 -3970.94289 -565.62242 -297.42903 -383.06105 + n-local -424.01699 -405.42531 -409.65995 5.75091 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--------------------------------------- +--------------------------------------- Iteration 3416( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.81827 -4446.71223 -4813.36581 360.79324 259.97731 313.27970 + Hartree 2947.51467 3341.40561 3067.75893 234.34471 71.66375 90.59342 + E(xc) -1795.21278 -1795.25173 -1795.44854 -0.07528 -0.02153 0.02765 + Local -3579.59207 -4612.68561 -3986.53748 -592.48188 -307.38105 -387.87053 + n-local -423.99856 -406.76652 -409.16489 6.63575 11.80744 13.37989 + augment 216.04821 212.69092 214.12761 -0.59836 -2.69313 -1.72075 + Kinetic 7208.09268 7153.13648 7180.13164 -5.03565 -47.57555 -26.19314 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 3417( 1) --------------------------------------- +--------------------------------------- Iteration 3417( 2) --------------------------------------- +--------------------------------------- Iteration 3417( 3) --------------------------------------- +--------------------------------------- Iteration 3417( 4) --------------------------------------- +--------------------------------------- Iteration 3417( 5) --------------------------------------- +--------------------------------------- Iteration 3417( 6) --------------------------------------- +--------------------------------------- Iteration 3417( 7) --------------------------------------- +--------------------------------------- Iteration 3417( 8) --------------------------------------- +--------------------------------------- Iteration 3417( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3418( 3) --------------------------------------- +--------------------------------------- Iteration 3418( 4) --------------------------------------- +--------------------------------------- Iteration 3418( 5) --------------------------------------- +--------------------------------------- Iteration 3418( 6) --------------------------------------- +--------------------------------------- Iteration 3418( 7) --------------------------------------- +--------------------------------------- Iteration 3418( 8) --------------------------------------- +--------------------------------------- Iteration 3418( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.96813 -4428.53546 -4795.14942 408.89089 282.69442 301.76231 + Hartree 2948.04694 3362.34619 3080.40131 243.89189 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--------------------------------------- +--------------------------------------- Iteration 3420( 8) --------------------------------------- +--------------------------------------- Iteration 3420( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5117.45828 -4400.31202 -4778.40651 450.48988 291.03744 245.60336 + Hartree 2950.18919 3381.72727 3095.44296 248.75738 71.78865 47.77499 + E(xc) -1796.02214 -1796.15522 -1796.28757 -0.21894 -0.19465 0.10894 + Local -3570.77424 -4699.28543 -4049.84870 -687.44497 -334.39722 -278.58714 + n-local -425.09217 -406.01956 -410.01404 12.03066 15.19425 11.63568 + augment 216.30612 213.03919 214.56998 -1.18690 -2.86913 -1.72853 + Kinetic 7209.04140 7158.41615 7184.61235 -12.39902 -48.88128 -27.59843 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3422( 3) --------------------------------------- +--------------------------------------- Iteration 3422( 4) --------------------------------------- +--------------------------------------- Iteration 3422( 5) --------------------------------------- +--------------------------------------- Iteration 3422( 6) --------------------------------------- +--------------------------------------- Iteration 3422( 7) --------------------------------------- +--------------------------------------- Iteration 3422( 8) --------------------------------------- +--------------------------------------- Iteration 3422( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5122.15979 -4379.91022 -4758.75225 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+--------------------------------------- Iteration 3423( 5) --------------------------------------- +--------------------------------------- Iteration 3423( 6) --------------------------------------- +--------------------------------------- Iteration 3423( 7) --------------------------------------- +--------------------------------------- Iteration 3423( 8) --------------------------------------- +--------------------------------------- Iteration 3423( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.65694 -4378.97832 -4748.12580 463.04828 268.14399 110.45027 + Hartree 2961.37618 3392.32831 3117.41404 246.98858 79.17103 -8.40954 + E(xc) -1796.77591 -1797.18837 -1797.02890 -0.20558 -0.13044 0.28842 + Local -3580.46653 -4731.32658 -4100.57654 -696.07508 -323.75651 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7) --------------------------------------- +--------------------------------------- Iteration 3424( 8) --------------------------------------- +--------------------------------------- Iteration 3424( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.58490 -4385.13469 -4738.15454 450.18266 252.24197 63.04808 + Hartree 2967.06830 3389.38640 3121.71102 243.88366 82.57211 -27.45516 + E(xc) -1796.95496 -1797.38577 -1797.19969 -0.15396 -0.07061 0.34746 + Local -3591.48355 -4723.27456 -4113.79107 -681.25792 -314.27877 -32.21046 + n-local -425.60096 -402.15718 -409.56924 11.24936 10.78475 3.91547 + augment 216.37821 213.26233 214.51093 -1.19567 -2.25026 -1.00712 + Kinetic 7212.19203 7168.02525 7185.25032 -13.58555 -39.61439 -19.01789 + Fock 0.00000 0.00000 0.00000 0.00000 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3426( 2) --------------------------------------- +--------------------------------------- Iteration 3426( 3) --------------------------------------- +--------------------------------------- Iteration 3426( 4) --------------------------------------- +--------------------------------------- Iteration 3426( 5) --------------------------------------- +--------------------------------------- Iteration 3426( 6) --------------------------------------- +--------------------------------------- Iteration 3426( 7) --------------------------------------- +--------------------------------------- Iteration 3426( 8) --------------------------------------- +--------------------------------------- Iteration 3426( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.77032 -4412.00271 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--------------------------------------- +--------------------------------------- Iteration 3427( 5) --------------------------------------- +--------------------------------------- Iteration 3427( 6) --------------------------------------- +--------------------------------------- Iteration 3427( 7) --------------------------------------- +--------------------------------------- Iteration 3427( 8) --------------------------------------- +--------------------------------------- Iteration 3427( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.53179 -4427.65486 -4723.68508 379.83216 199.21186 -42.79026 + Hartree 2989.17726 3372.07946 3119.07833 227.65197 91.83595 -71.52707 + E(xc) -1797.30327 -1797.56746 -1797.49769 0.00929 0.13951 0.40763 + Local -3647.90592 -4667.60706 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Iteration 3428( 6) --------------------------------------- +--------------------------------------- Iteration 3428( 7) --------------------------------------- +--------------------------------------- Iteration 3428( 8) --------------------------------------- +--------------------------------------- Iteration 3428( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.29461 -4441.99488 -4726.47315 353.43499 186.61897 -58.22633 + Hartree 2997.42122 3366.37973 3113.70285 220.37757 94.40391 -79.86656 + E(xc) -1797.37978 -1797.57211 -1797.56078 0.03268 0.20125 0.36136 + Local -3670.96472 -4648.45584 -4114.18503 -569.68106 -273.33925 133.83725 + n-local -422.48658 -404.78636 -407.39028 5.59366 3.68195 0.18283 + augment 216.04847 213.62120 214.26419 -0.65119 -1.44050 -0.45009 + 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Iteration 3430( 1) --------------------------------------- +--------------------------------------- Iteration 3430( 2) --------------------------------------- +--------------------------------------- Iteration 3430( 3) --------------------------------------- +--------------------------------------- Iteration 3430( 4) --------------------------------------- +--------------------------------------- Iteration 3430( 5) --------------------------------------- +--------------------------------------- Iteration 3430( 6) --------------------------------------- +--------------------------------------- Iteration 3430( 7) --------------------------------------- +--------------------------------------- Iteration 3430( 8) --------------------------------------- +--------------------------------------- Iteration 3430( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3431( 3) --------------------------------------- +--------------------------------------- Iteration 3431( 4) --------------------------------------- +--------------------------------------- Iteration 3431( 5) --------------------------------------- +--------------------------------------- Iteration 3431( 6) --------------------------------------- +--------------------------------------- Iteration 3431( 7) --------------------------------------- +--------------------------------------- Iteration 3431( 8) --------------------------------------- +--------------------------------------- Iteration 3431( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.84447 -4472.18528 -4756.42967 291.51941 192.62334 -40.82276 + Hartree 3017.48755 3351.03243 3093.29698 196.60724 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--------------------------------------- +--------------------------------------- Iteration 3433( 8) --------------------------------------- +--------------------------------------- Iteration 3433( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.03172 -4487.07578 -4787.26544 274.01511 237.63802 5.77864 + Hartree 3022.49400 3338.94699 3082.56017 183.29306 115.53519 -74.35952 + E(xc) -1796.99278 -1797.01785 -1797.11780 -0.14980 0.15089 -0.14044 + Local -3761.30046 -4574.45594 -4026.11671 -457.89063 -345.03288 73.70271 + n-local -419.79513 -407.02373 -409.47724 5.35430 5.73610 8.73639 + augment 215.69236 213.56540 214.63705 -0.25244 -1.52415 -0.92708 + Kinetic 7203.80753 7170.46266 7188.59906 0.56995 -28.55120 -13.84967 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.64661 14.17456 22.59192 4.93957 -16.04803 -1.05897 + in kB 41.81753 25.06681 39.95237 8.73531 -28.37992 -1.87273 + external pressure = 35.61 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.928238 1.445611 -1.856007 + 4.56682 4.74771 3.13503 2.415042 2.473569 -0.775021 + 4.91548 8.22404 6.91158 1.191335 0.855302 0.459281 + -0.29950 1.70718 2.83131 0.944786 1.504873 -1.256190 + 2.60212 2.42362 9.67889 0.653395 -0.950827 0.014736 + -3.59093 8.00879 9.57915 0.814087 -0.315748 0.902277 + 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3435( 2) --------------------------------------- +--------------------------------------- Iteration 3435( 3) --------------------------------------- +--------------------------------------- Iteration 3435( 4) --------------------------------------- +--------------------------------------- Iteration 3435( 5) --------------------------------------- +--------------------------------------- Iteration 3435( 6) --------------------------------------- +--------------------------------------- Iteration 3435( 7) --------------------------------------- +--------------------------------------- Iteration 3435( 8) --------------------------------------- +--------------------------------------- Iteration 3435( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.42897 -4500.62435 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--------------------------------------- +--------------------------------------- Iteration 3436( 5) --------------------------------------- +--------------------------------------- Iteration 3436( 6) --------------------------------------- +--------------------------------------- Iteration 3436( 7) --------------------------------------- +--------------------------------------- Iteration 3436( 8) --------------------------------------- +--------------------------------------- Iteration 3436( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.01738 -4505.84530 -4828.00840 279.37334 322.39081 75.61540 + Hartree 3019.19911 3314.78738 3078.54269 174.71969 134.25706 -48.62574 + E(xc) -1796.61361 -1796.61485 -1796.60498 -0.31333 -0.09958 -0.31549 + Local -3779.47052 -4529.32400 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Iteration 3437( 6) --------------------------------------- +--------------------------------------- Iteration 3437( 7) --------------------------------------- +--------------------------------------- Iteration 3437( 8) --------------------------------------- +--------------------------------------- Iteration 3437( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.22315 -4509.93451 -4835.10737 284.96560 342.72159 90.01965 + Hartree 3016.73836 3305.31679 3080.28348 175.06776 139.51908 -39.14633 + E(xc) -1796.54503 -1796.61409 -1796.52374 -0.33950 -0.15219 -0.30931 + Local -3777.30969 -4514.90356 -3981.27640 -458.07912 -463.77434 -39.21903 + n-local -419.12884 -408.09284 -414.95775 8.31725 13.08325 12.89929 + augment 215.64460 213.86127 215.30871 -0.39245 -2.08561 -1.31612 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.29344161 eV + + energy without entropy= -555.29344161 energy(sigma->0) = -555.29344161 +--------------------------------------- Iteration 3438( 1) --------------------------------------- +--------------------------------------- Iteration 3438( 2) --------------------------------------- +--------------------------------------- Iteration 3438( 3) --------------------------------------- +--------------------------------------- Iteration 3438( 4) --------------------------------------- +--------------------------------------- Iteration 3438( 5) --------------------------------------- +--------------------------------------- Iteration 3438( 6) --------------------------------------- +--------------------------------------- Iteration 3438( 7) --------------------------------------- +--------------------------------------- Iteration 3438( 8) --------------------------------------- +--------------------------------------- Iteration 3438( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.60487 -4513.69089 -4837.06028 290.79619 355.69265 98.16201 + Hartree 3013.76054 3295.44817 3083.09852 176.70772 143.45221 -30.13820 + E(xc) -1796.47384 -1796.65471 -1796.47162 -0.35113 -0.18473 -0.27092 + Local -3769.99692 -4500.48497 -3982.43301 -464.86611 -479.37068 -56.67887 + n-local -419.93949 -407.66901 -415.91038 8.64825 14.00227 12.29387 + augment 215.69244 213.97810 215.40238 -0.46398 -2.15158 -1.31941 + Kinetic 7194.80917 7168.11493 7192.77639 -2.29757 -35.32630 -19.17182 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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-555.24664430 +--------------------------------------- Iteration 3439( 1) --------------------------------------- +--------------------------------------- Iteration 3439( 2) --------------------------------------- +--------------------------------------- Iteration 3439( 3) --------------------------------------- +--------------------------------------- Iteration 3439( 4) --------------------------------------- +--------------------------------------- Iteration 3439( 5) --------------------------------------- +--------------------------------------- Iteration 3439( 6) --------------------------------------- +--------------------------------------- Iteration 3439( 7) --------------------------------------- +--------------------------------------- Iteration 3439( 8) --------------------------------------- +--------------------------------------- Iteration 3439( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3441( 5) --------------------------------------- +--------------------------------------- Iteration 3441( 6) --------------------------------------- +--------------------------------------- Iteration 3441( 7) --------------------------------------- +--------------------------------------- Iteration 3441( 8) --------------------------------------- +--------------------------------------- Iteration 3441( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.73164 -4537.43530 -4808.30059 306.98954 347.98780 89.76471 + Hartree 3000.90432 3266.59343 3094.86832 186.75340 144.39027 -11.60082 + E(xc) -1796.20738 -1796.75109 -1796.36881 -0.31818 -0.19204 -0.07312 + Local -3723.32322 -4447.96383 -4020.52271 -489.52464 -472.86107 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Iteration 3442( 7) --------------------------------------- +--------------------------------------- Iteration 3442( 8) --------------------------------------- +--------------------------------------- Iteration 3442( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.56346 -4555.15025 -4788.72469 312.20232 332.52317 79.78882 + Hartree 2995.68824 3257.26011 3098.54388 190.54714 140.97172 -8.88319 + E(xc) -1796.08582 -1796.67991 -1796.31267 -0.29744 -0.17831 -0.01085 + Local -3705.43672 -4422.28016 -4042.04078 -498.17301 -455.23351 -65.78706 + n-local -424.47242 -406.92818 -415.15733 8.62532 12.69026 7.09161 + augment 215.89430 214.50413 215.32931 -0.72734 -2.01879 -1.01537 + Kinetic 7191.87915 7172.97314 7188.22406 -7.18056 -33.42693 -16.30859 + Fock 0.00000 0.00000 0.00000 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TOTEN = -555.09649937 eV + + energy without entropy= -555.09649937 energy(sigma->0) = -555.09649937 +--------------------------------------- Iteration 3443( 1) --------------------------------------- +--------------------------------------- Iteration 3443( 2) --------------------------------------- +--------------------------------------- Iteration 3443( 3) --------------------------------------- +--------------------------------------- Iteration 3443( 4) --------------------------------------- +--------------------------------------- Iteration 3443( 5) --------------------------------------- +--------------------------------------- Iteration 3443( 6) --------------------------------------- +--------------------------------------- Iteration 3443( 7) --------------------------------------- +--------------------------------------- Iteration 3443( 8) --------------------------------------- +--------------------------------------- Iteration 3443( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 3444( 3) --------------------------------------- +--------------------------------------- Iteration 3444( 4) --------------------------------------- +--------------------------------------- Iteration 3444( 5) --------------------------------------- +--------------------------------------- Iteration 3444( 6) --------------------------------------- +--------------------------------------- Iteration 3444( 7) --------------------------------------- +--------------------------------------- Iteration 3444( 8) --------------------------------------- +--------------------------------------- Iteration 3444( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.28674 -4610.94963 -4742.22664 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Iteration 3446( 7) --------------------------------------- +--------------------------------------- Iteration 3446( 8) --------------------------------------- +--------------------------------------- Iteration 3446( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.65734 -4687.04885 -4698.82890 337.31571 252.72784 40.30364 + Hartree 2981.11839 3213.08432 3105.53596 198.52667 121.56233 -6.40615 + E(xc) -1795.28399 -1795.61959 -1795.84974 -0.33005 -0.12049 0.15351 + Local -3679.80963 -4257.02871 -4129.31663 -529.10766 -363.38540 -35.55637 + n-local -424.39085 -414.37961 -407.30048 10.10885 8.95055 3.01823 + augment 215.51074 214.82106 214.55178 -0.90616 -1.56637 -0.64078 + Kinetic 7187.18041 7176.51156 7179.59962 -8.98675 -26.40133 -11.07203 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3448( 3) --------------------------------------- +--------------------------------------- Iteration 3448( 4) --------------------------------------- +--------------------------------------- Iteration 3448( 5) --------------------------------------- +--------------------------------------- Iteration 3448( 6) --------------------------------------- +--------------------------------------- Iteration 3448( 7) --------------------------------------- +--------------------------------------- Iteration 3448( 8) --------------------------------------- +--------------------------------------- Iteration 3448( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.31187 -4760.87050 -4677.40935 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+--------------------------------------- Iteration 3449( 5) --------------------------------------- +--------------------------------------- Iteration 3449( 6) --------------------------------------- +--------------------------------------- Iteration 3449( 7) --------------------------------------- +--------------------------------------- Iteration 3449( 8) --------------------------------------- +--------------------------------------- Iteration 3449( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.98449 -4788.21476 -4679.99630 350.73717 227.46276 29.79197 + Hartree 2983.11095 3176.58507 3107.74961 199.20376 120.60531 -10.13235 + E(xc) -1794.60679 -1794.55527 -1795.13954 -0.38772 -0.08273 0.15433 + Local -3727.15980 -4125.32385 -4148.51381 -543.05040 -340.76798 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Iteration 3450( 7) --------------------------------------- +--------------------------------------- Iteration 3450( 8) --------------------------------------- +--------------------------------------- Iteration 3450( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.96245 -4805.36880 -4692.17179 351.51027 230.41805 28.58028 + Hartree 2986.98130 3167.63367 3106.56243 199.20715 124.12235 -13.85372 + E(xc) -1794.38123 -1794.24374 -1794.82205 -0.39848 -0.07176 0.12407 + Local -3751.74483 -4099.47128 -4136.48455 -544.26751 -347.46825 -17.17258 + n-local -419.23290 -419.92357 -405.80697 11.36113 6.95965 3.03840 + augment 214.94354 214.54317 214.00348 -0.89207 -1.25810 -0.53017 + Kinetic 7182.86189 7172.42865 7174.26023 -7.61687 -22.05808 -9.86796 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.65386762 eV + + energy without entropy= -554.65386762 energy(sigma->0) = -554.65386762 +--------------------------------------- Iteration 3451( 1) --------------------------------------- +--------------------------------------- Iteration 3451( 2) --------------------------------------- +--------------------------------------- Iteration 3451( 3) --------------------------------------- +--------------------------------------- Iteration 3451( 4) --------------------------------------- +--------------------------------------- Iteration 3451( 5) --------------------------------------- +--------------------------------------- Iteration 3451( 6) --------------------------------------- +--------------------------------------- Iteration 3451( 7) --------------------------------------- +--------------------------------------- Iteration 3451( 8) --------------------------------------- +--------------------------------------- Iteration 3451( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 3452( 3) --------------------------------------- +--------------------------------------- Iteration 3452( 4) --------------------------------------- +--------------------------------------- Iteration 3452( 5) --------------------------------------- +--------------------------------------- Iteration 3452( 6) --------------------------------------- +--------------------------------------- Iteration 3452( 7) --------------------------------------- +--------------------------------------- Iteration 3452( 8) --------------------------------------- +--------------------------------------- Iteration 3452( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.35216 -4802.79611 -4741.69884 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0.008565 -0.140779 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.87812095 eV + + energy without entropy= -554.87812095 energy(sigma->0) = -554.87812095 +--------------------------------------- Iteration 3454( 1) --------------------------------------- +--------------------------------------- Iteration 3454( 2) --------------------------------------- +--------------------------------------- Iteration 3454( 3) --------------------------------------- +--------------------------------------- Iteration 3454( 4) --------------------------------------- +--------------------------------------- Iteration 3454( 5) --------------------------------------- +--------------------------------------- Iteration 3454( 6) --------------------------------------- +--------------------------------------- Iteration 3454( 7) --------------------------------------- +--------------------------------------- Iteration 3454( 8) --------------------------------------- +--------------------------------------- Iteration 3454( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.10655 -4751.80676 -4811.18026 340.60724 277.99709 4.46262 + Hartree 3023.44134 3167.89365 3073.43840 200.59505 146.27243 -44.53092 + E(xc) -1793.54224 -1793.61708 -1793.80555 -0.41877 -0.04708 0.03777 + Local -3853.06129 -4145.83503 -3992.68696 -536.64103 -413.61206 40.96568 + n-local -418.80210 -414.59771 -412.50653 10.90946 8.04507 4.48729 + augment 214.91763 213.70091 214.24288 -0.74342 -1.47265 -0.56497 + Kinetic 7183.17410 7160.70002 7174.81900 -4.91789 -25.86326 -11.35705 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3456( 3) --------------------------------------- +--------------------------------------- Iteration 3456( 4) --------------------------------------- +--------------------------------------- Iteration 3456( 5) --------------------------------------- +--------------------------------------- Iteration 3456( 6) --------------------------------------- +--------------------------------------- Iteration 3456( 7) --------------------------------------- +--------------------------------------- Iteration 3456( 8) --------------------------------------- +--------------------------------------- Iteration 3456( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.16291 -4670.02104 -4879.32926 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7) --------------------------------------- +--------------------------------------- Iteration 3458( 8) --------------------------------------- +--------------------------------------- Iteration 3458( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.86255 -4590.02575 -4925.40425 333.17782 315.10317 -53.86543 + Hartree 3084.84044 3210.00250 3019.29187 207.31419 156.37024 -92.00303 + E(xc) -1793.42926 -1794.41054 -1794.04090 -0.26172 0.01611 0.10502 + Local -3924.58463 -4336.31939 -3830.15588 -537.46407 -456.42361 148.38056 + n-local -425.47278 -401.95991 -415.09899 7.98833 8.90420 3.55859 + augment 215.32371 212.75154 214.56188 -0.59873 -1.81898 -0.67384 + Kinetic 7189.13620 7152.00639 7181.44470 -4.35981 -32.35504 -14.60871 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3460( 3) --------------------------------------- +--------------------------------------- Iteration 3460( 4) --------------------------------------- +--------------------------------------- Iteration 3460( 5) --------------------------------------- +--------------------------------------- Iteration 3460( 6) --------------------------------------- +--------------------------------------- Iteration 3460( 7) --------------------------------------- +--------------------------------------- Iteration 3460( 8) --------------------------------------- +--------------------------------------- Iteration 3460( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.52680 -4543.22390 -4934.23697 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Iteration 3462( 7) --------------------------------------- +--------------------------------------- Iteration 3462( 8) --------------------------------------- +--------------------------------------- Iteration 3462( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.18601 -4539.29985 -4905.82189 353.23337 314.10334 -80.97240 + Hartree 3130.84583 3248.42998 3015.36536 207.29127 154.23224 -136.77355 + E(xc) -1794.17303 -1795.26486 -1795.07563 -0.20685 0.14681 -0.04649 + Local -3983.46089 -4424.90121 -3844.57408 -554.61008 -454.93018 225.28963 + n-local -427.79796 -400.20259 -410.63865 8.24140 7.26304 6.83823 + augment 215.47256 212.59602 214.31240 -0.66255 -1.81277 -1.09499 + Kinetic 7194.90850 7153.63077 7186.44562 -6.16056 -33.86796 -19.36970 + Fock 0.00000 0.00000 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3464( 1) --------------------------------------- +--------------------------------------- Iteration 3464( 2) --------------------------------------- +--------------------------------------- Iteration 3464( 3) --------------------------------------- +--------------------------------------- Iteration 3464( 4) --------------------------------------- +--------------------------------------- Iteration 3464( 5) --------------------------------------- +--------------------------------------- Iteration 3464( 6) --------------------------------------- +--------------------------------------- Iteration 3464( 7) --------------------------------------- +--------------------------------------- Iteration 3464( 8) --------------------------------------- +--------------------------------------- Iteration 3464( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3465( 3) --------------------------------------- +--------------------------------------- Iteration 3465( 4) --------------------------------------- +--------------------------------------- Iteration 3465( 5) --------------------------------------- +--------------------------------------- Iteration 3465( 6) --------------------------------------- +--------------------------------------- Iteration 3465( 7) --------------------------------------- +--------------------------------------- Iteration 3465( 8) --------------------------------------- +--------------------------------------- Iteration 3465( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4869.51833 -4576.10983 -4829.15042 346.73134 333.52237 -117.28640 + Hartree 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Iteration 3466( 5) --------------------------------------- +--------------------------------------- Iteration 3466( 6) --------------------------------------- +--------------------------------------- Iteration 3466( 7) --------------------------------------- +--------------------------------------- Iteration 3466( 8) --------------------------------------- +--------------------------------------- Iteration 3466( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.52159 -4587.20984 -4804.20433 336.74985 340.13029 -138.08280 + Hartree 3118.61735 3278.63443 3071.09556 190.31396 167.13061 -166.04835 + E(xc) -1795.51511 -1795.67017 -1796.13025 -0.17335 -0.01506 0.05005 + Local -3986.37574 -4417.06060 -3998.74180 -522.06065 -493.31613 307.04989 + n-local -421.14604 -409.04475 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--------------------------------------- +--------------------------------------- Iteration 3467( 8) --------------------------------------- +--------------------------------------- Iteration 3467( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4861.29746 -4593.80083 -4782.81549 324.49945 343.31986 -160.78165 + Hartree 3111.56138 3286.34249 3086.83625 185.54239 169.84650 -170.06245 + E(xc) -1796.06181 -1795.97358 -1796.51871 -0.13526 -0.05612 0.14201 + Local -3980.84402 -4420.19547 -4035.63172 -506.57482 -499.15160 330.81527 + n-local -418.25492 -410.21237 -404.42580 7.42792 10.23365 2.99865 + augment 215.14544 213.19134 213.75579 -0.58450 -1.68169 -0.91658 + Kinetic 7200.97619 7165.48331 7187.76381 -6.06788 -29.28390 -17.40872 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3469( 3) --------------------------------------- +--------------------------------------- Iteration 3469( 4) --------------------------------------- +--------------------------------------- Iteration 3469( 5) --------------------------------------- +--------------------------------------- Iteration 3469( 6) --------------------------------------- +--------------------------------------- Iteration 3469( 7) --------------------------------------- +--------------------------------------- Iteration 3469( 8) --------------------------------------- +--------------------------------------- Iteration 3469( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.35071 -4588.11894 -4754.89067 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Iteration 3471( 7) --------------------------------------- +--------------------------------------- Iteration 3471( 8) --------------------------------------- +--------------------------------------- Iteration 3471( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.30949 -4555.60206 -4742.53787 290.39470 306.57018 -207.99871 + Hartree 3089.71330 3315.45690 3111.69355 169.78457 161.43455 -169.20280 + E(xc) -1797.41448 -1797.08819 -1797.58556 -0.10208 -0.01253 0.39388 + Local -3919.34659 -4488.56449 -4098.62336 -459.45274 -457.13133 370.90805 + n-local -416.82725 -410.34436 -404.14633 6.53018 8.20961 -1.97177 + augment 215.43641 213.46692 213.82753 -0.47020 -1.41664 -0.52787 + Kinetic 7208.91787 7171.83407 7189.16054 -4.45918 -25.39227 -14.58347 + Fock 0.00000 0.00000 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3477( 1) --------------------------------------- +--------------------------------------- Iteration 3477( 2) --------------------------------------- +--------------------------------------- Iteration 3477( 3) --------------------------------------- +--------------------------------------- Iteration 3477( 4) --------------------------------------- +--------------------------------------- Iteration 3477( 5) --------------------------------------- +--------------------------------------- Iteration 3477( 6) --------------------------------------- +--------------------------------------- Iteration 3477( 7) --------------------------------------- +--------------------------------------- Iteration 3477( 8) --------------------------------------- +--------------------------------------- Iteration 3477( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3480( 7) --------------------------------------- +--------------------------------------- Iteration 3480( 8) --------------------------------------- +--------------------------------------- Iteration 3480( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.37951 -4504.35883 -4643.65676 308.69563 321.20528 -7.03251 + Hartree 3009.53198 3280.35894 3203.74432 146.24874 156.89276 -121.59975 + E(xc) -1797.08098 -1797.69180 -1797.74436 -0.27057 0.07645 -0.03268 + Local -3675.96919 -4493.11819 -4294.38356 -446.79579 -463.73397 142.21839 + n-local -426.93136 -403.18361 -406.45819 10.52418 8.70072 9.73385 + augment 216.01721 213.35909 214.64784 -0.92147 -1.73910 -1.46575 + Kinetic 7206.32134 7170.07955 7195.77895 -10.10021 -30.63014 -27.46619 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3485( 8) --------------------------------------- +--------------------------------------- Iteration 3485( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.87547 -4739.36871 -4626.99759 281.04137 346.59810 -44.07622 + Hartree 3030.34202 3159.21316 3217.00568 122.15386 160.07297 -95.42389 + E(xc) -1795.57613 -1795.80994 -1796.10684 -0.46571 0.04564 0.16999 + Local -3817.16833 -4144.28133 -4323.47781 -394.89461 -491.08695 144.80419 + n-local -420.25678 -412.65231 -407.22301 12.82724 10.42566 4.16873 + augment 215.24242 214.09191 214.35949 -0.78863 -1.89681 -1.05361 + Kinetic 7190.48335 7171.32822 7186.35738 -6.24956 -33.30161 -21.33512 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3487( 3) --------------------------------------- +--------------------------------------- Iteration 3487( 4) --------------------------------------- +--------------------------------------- Iteration 3487( 5) --------------------------------------- +--------------------------------------- Iteration 3487( 6) --------------------------------------- +--------------------------------------- Iteration 3487( 7) --------------------------------------- +--------------------------------------- Iteration 3487( 8) --------------------------------------- +--------------------------------------- Iteration 3487( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.26307 -4820.36203 -4640.01561 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3491( 1) --------------------------------------- +--------------------------------------- Iteration 3491( 2) --------------------------------------- +--------------------------------------- Iteration 3491( 3) --------------------------------------- +--------------------------------------- Iteration 3491( 4) --------------------------------------- +--------------------------------------- Iteration 3491( 5) --------------------------------------- +--------------------------------------- Iteration 3491( 6) --------------------------------------- +--------------------------------------- Iteration 3491( 7) --------------------------------------- +--------------------------------------- Iteration 3491( 8) --------------------------------------- +--------------------------------------- Iteration 3491( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3492( 3) --------------------------------------- +--------------------------------------- Iteration 3492( 4) --------------------------------------- +--------------------------------------- Iteration 3492( 5) --------------------------------------- +--------------------------------------- Iteration 3492( 6) --------------------------------------- +--------------------------------------- Iteration 3492( 7) --------------------------------------- +--------------------------------------- Iteration 3492( 8) --------------------------------------- +--------------------------------------- Iteration 3492( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4853.61637 -4873.22271 -4679.43662 98.22699 377.54007 -107.77176 + Hartree 3078.26402 3076.00865 3170.25382 76.11970 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7) --------------------------------------- +--------------------------------------- Iteration 3498( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.89253 -4765.16494 -4705.40299 195.66183 427.48288 76.72598 + Hartree 3076.65358 3141.63500 3186.13728 118.20202 210.93720 -41.37947 + E(xc) -1793.65128 -1794.57587 -1794.39867 -0.41076 0.20802 -0.07207 + Local -3951.62391 -4102.19410 -4214.07717 -310.77045 -620.60958 -24.41419 + n-local -422.94433 -408.51696 -411.07405 7.80589 9.83215 9.55330 + augment 214.87953 213.49760 213.97235 -0.35115 -2.12486 -1.10377 + Kinetic 7183.82061 7167.32853 7175.81799 -0.53993 -38.90178 -18.43342 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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Iteration 3500( 3) --------------------------------------- +--------------------------------------- Iteration 3500( 4) --------------------------------------- +--------------------------------------- Iteration 3500( 5) --------------------------------------- +--------------------------------------- Iteration 3500( 6) --------------------------------------- +--------------------------------------- Iteration 3500( 7) --------------------------------------- +--------------------------------------- Iteration 3500( 8) --------------------------------------- +--------------------------------------- Iteration 3500( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.57635 -4721.64557 -4696.78756 269.14749 404.45544 114.35055 + Hartree 3077.83458 3184.30816 3184.32765 149.33224 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--------------------------------------- +--------------------------------------- Iteration 3501( 6) --------------------------------------- +--------------------------------------- Iteration 3501( 7) --------------------------------------- +--------------------------------------- Iteration 3501( 8) --------------------------------------- +--------------------------------------- Iteration 3501( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.93649 -4700.06605 -4687.62831 300.40736 386.68616 119.98298 + Hartree 3077.11389 3207.67404 3183.62485 164.12178 182.53516 -11.41959 + E(xc) -1795.24363 -1795.90430 -1796.09572 -0.58137 0.14791 -0.09406 + Local -3942.24374 -4234.57096 -4227.60502 -456.45206 -551.00331 -97.27276 + n-local -422.60954 -410.71774 -408.29788 12.15760 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--------------------------------------- +--------------------------------------- Iteration 3502( 8) --------------------------------------- +--------------------------------------- Iteration 3502( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4873.45684 -4677.73007 -4677.11767 324.48563 367.60954 115.60670 + Hartree 3074.22232 3231.13735 3183.82403 176.91150 171.39391 -6.52854 + E(xc) -1795.86982 -1796.39842 -1796.71860 -0.59911 0.12872 -0.06995 + Local -3931.19678 -4281.29412 -4236.85715 -492.63767 -521.15168 -99.09294 + n-local -422.14511 -411.68792 -407.21197 12.86858 10.05916 9.31687 + augment 215.54187 214.14523 214.46016 -0.70446 -2.20769 -1.03720 + Kinetic 7194.77309 7174.12913 7184.80489 -3.32121 -39.72846 -16.73131 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -555.11792430 eV + + energy without entropy= -555.11792430 energy(sigma->0) = -555.11792430 +--------------------------------------- Iteration 3503( 1) --------------------------------------- +--------------------------------------- Iteration 3503( 2) --------------------------------------- +--------------------------------------- Iteration 3503( 3) --------------------------------------- +--------------------------------------- Iteration 3503( 4) --------------------------------------- +--------------------------------------- Iteration 3503( 5) --------------------------------------- +--------------------------------------- Iteration 3503( 6) --------------------------------------- +--------------------------------------- Iteration 3503( 7) --------------------------------------- +--------------------------------------- Iteration 3503( 8) --------------------------------------- +--------------------------------------- Iteration 3503( 9) --------------------------------------- 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Iteration 3504( 2) --------------------------------------- +--------------------------------------- Iteration 3504( 3) --------------------------------------- +--------------------------------------- Iteration 3504( 4) --------------------------------------- +--------------------------------------- Iteration 3504( 5) --------------------------------------- +--------------------------------------- Iteration 3504( 6) --------------------------------------- +--------------------------------------- Iteration 3504( 7) --------------------------------------- +--------------------------------------- Iteration 3504( 8) --------------------------------------- +--------------------------------------- Iteration 3504( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.08507 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--------------------------------------- +--------------------------------------- Iteration 3505( 5) --------------------------------------- +--------------------------------------- Iteration 3505( 6) --------------------------------------- +--------------------------------------- Iteration 3505( 7) --------------------------------------- +--------------------------------------- Iteration 3505( 8) --------------------------------------- +--------------------------------------- Iteration 3505( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.48929 -4598.00217 -4650.79198 340.43628 324.64027 51.46682 + Hartree 3045.46907 3291.90194 3192.89402 195.53332 153.45174 -10.19132 + E(xc) -1797.24180 -1797.49338 -1797.85873 -0.49725 0.09125 0.13394 + Local -3847.24532 -4422.81004 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Iteration 3506( 6) --------------------------------------- +--------------------------------------- Iteration 3506( 7) --------------------------------------- +--------------------------------------- Iteration 3506( 8) --------------------------------------- +--------------------------------------- Iteration 3506( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.85880 -4566.14068 -4644.19325 327.52052 319.10437 22.17141 + Hartree 3029.18570 3307.25254 3198.69017 194.23085 154.52378 -15.57551 + E(xc) -1797.43787 -1797.69054 -1797.95122 -0.42405 0.08248 0.23098 + Local -3799.77636 -4469.28970 -4281.05983 -515.82795 -458.80106 -8.04744 + n-local -421.90891 -410.67498 -407.37454 9.83441 8.99077 1.21811 + augment 216.33707 214.41687 214.59756 -0.49480 -2.00179 -0.36603 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.34228873 eV + + energy without entropy= -555.34228873 energy(sigma->0) = -555.34228873 +--------------------------------------- Iteration 3507( 1) --------------------------------------- +--------------------------------------- Iteration 3507( 2) --------------------------------------- +--------------------------------------- Iteration 3507( 3) --------------------------------------- +--------------------------------------- Iteration 3507( 4) --------------------------------------- +--------------------------------------- Iteration 3507( 5) --------------------------------------- +--------------------------------------- Iteration 3507( 6) --------------------------------------- +--------------------------------------- Iteration 3507( 7) --------------------------------------- +--------------------------------------- Iteration 3507( 8) --------------------------------------- +--------------------------------------- Iteration 3507( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.52842 -4533.08916 -4637.17666 307.68520 317.32559 -4.16925 + Hartree 3010.72563 3319.99738 3205.25403 189.52933 158.13902 -21.10154 + E(xc) -1797.51426 -1797.81776 -1797.94767 -0.34268 0.07450 0.32213 + Local -3744.22912 -4513.93460 -4294.19337 -492.92928 -461.34382 20.69312 + n-local -423.07640 -409.07117 -408.08563 8.13396 8.73715 -0.92597 + augment 216.52766 214.33889 214.57514 -0.38187 -1.92016 -0.18026 + Kinetic 7211.64364 7175.92884 7184.13607 -0.39049 -34.14088 -5.92286 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3508( 1) --------------------------------------- +--------------------------------------- Iteration 3508( 2) --------------------------------------- +--------------------------------------- Iteration 3508( 3) --------------------------------------- +--------------------------------------- Iteration 3508( 4) --------------------------------------- +--------------------------------------- Iteration 3508( 5) --------------------------------------- +--------------------------------------- Iteration 3508( 6) --------------------------------------- +--------------------------------------- Iteration 3508( 7) --------------------------------------- +--------------------------------------- Iteration 3508( 8) --------------------------------------- +--------------------------------------- Iteration 3508( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3510( 5) --------------------------------------- +--------------------------------------- Iteration 3510( 6) --------------------------------------- +--------------------------------------- Iteration 3510( 7) --------------------------------------- +--------------------------------------- Iteration 3510( 8) --------------------------------------- +--------------------------------------- Iteration 3510( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.29837 -4449.14210 -4609.10171 229.72885 319.98208 -28.04562 + Hartree 2954.72216 3343.91361 3220.27772 163.02572 171.52031 -24.61446 + E(xc) -1797.21256 -1797.79320 -1797.59169 -0.12118 0.06874 0.43998 + Local -3563.11685 -4618.20782 -4335.21217 -393.53396 -478.91236 43.53617 + n-local -428.07656 -403.81784 -408.54421 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--------------------------------------- +--------------------------------------- Iteration 3511( 8) --------------------------------------- +--------------------------------------- Iteration 3511( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5170.46881 -4433.16264 -4598.75879 204.87121 320.67014 -12.34571 + Hartree 2940.12178 3348.05601 3220.06887 152.73198 173.72716 -18.64678 + E(xc) -1797.01568 -1797.66107 -1797.42602 -0.06982 0.06620 0.41822 + Local -3511.89792 -4637.84607 -4344.24864 -359.76315 -482.00672 22.39064 + n-local -429.87648 -403.12070 -408.21042 2.22398 7.65629 -2.70848 + augment 217.04274 213.82076 214.26611 0.04271 -1.69859 -0.00203 + Kinetic 7218.63212 7170.80424 7178.01212 2.81692 -30.17320 -3.28664 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3513( 3) --------------------------------------- +--------------------------------------- Iteration 3513( 4) --------------------------------------- +--------------------------------------- Iteration 3513( 5) --------------------------------------- +--------------------------------------- Iteration 3513( 6) --------------------------------------- +--------------------------------------- Iteration 3513( 7) --------------------------------------- +--------------------------------------- Iteration 3513( 8) --------------------------------------- +--------------------------------------- Iteration 3513( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5222.45978 -4424.02278 -4584.32607 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1) --------------------------------------- +--------------------------------------- Iteration 3517( 2) --------------------------------------- +--------------------------------------- Iteration 3517( 3) --------------------------------------- +--------------------------------------- Iteration 3517( 4) --------------------------------------- +--------------------------------------- Iteration 3517( 5) --------------------------------------- +--------------------------------------- Iteration 3517( 6) --------------------------------------- +--------------------------------------- Iteration 3517( 7) --------------------------------------- +--------------------------------------- Iteration 3517( 8) --------------------------------------- +--------------------------------------- Iteration 3517( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 3519( 6) --------------------------------------- +--------------------------------------- Iteration 3519( 7) --------------------------------------- +--------------------------------------- Iteration 3519( 8) --------------------------------------- +--------------------------------------- Iteration 3519( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5159.63530 -4467.67018 -4686.97110 176.09048 335.68155 225.69210 + Hartree 2939.94655 3355.78186 3115.29770 99.25864 159.24575 43.20343 + E(xc) -1795.67527 -1795.35757 -1795.76238 -0.15372 -0.06266 -0.11725 + Local -3519.76444 -4614.77474 -4150.47925 -271.88233 -478.50423 -256.26442 + n-local -425.61961 -411.69787 -406.21179 4.90841 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--------------------------------------- +--------------------------------------- Iteration 3520( 8) --------------------------------------- +--------------------------------------- Iteration 3520( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.79478 -4465.86034 -4718.80445 187.86129 341.28827 227.44655 + Hartree 2943.80135 3353.84715 3105.23029 99.53676 159.95569 39.83234 + E(xc) -1795.64509 -1795.20899 -1795.54552 -0.16572 -0.05243 -0.15296 + Local -3543.36340 -4613.42677 -4111.14068 -282.15871 -484.58937 -253.26590 + n-local -423.56645 -411.62661 -407.75033 5.55019 10.63922 13.36157 + augment 216.31679 213.46280 213.82363 -0.39170 -2.06050 -1.55953 + Kinetic 7212.57125 7158.55650 7172.04047 -4.01545 -34.92765 -21.83650 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3522( 3) --------------------------------------- +--------------------------------------- Iteration 3522( 4) --------------------------------------- +--------------------------------------- Iteration 3522( 5) --------------------------------------- +--------------------------------------- Iteration 3522( 6) --------------------------------------- +--------------------------------------- Iteration 3522( 7) --------------------------------------- +--------------------------------------- Iteration 3522( 8) --------------------------------------- +--------------------------------------- Iteration 3522( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5116.28658 -4450.58663 -4774.45654 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Iteration 3524( 7) --------------------------------------- +--------------------------------------- Iteration 3524( 8) --------------------------------------- +--------------------------------------- Iteration 3524( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5125.45903 -4427.96313 -4807.11063 232.98864 369.81869 126.89336 + Hartree 2942.63610 3339.06015 3082.91671 122.15146 169.03325 9.46640 + E(xc) -1795.40274 -1795.05691 -1794.80490 -0.11301 -0.10277 0.00786 + Local -3556.71593 -4628.99224 -4007.96888 -346.49009 -520.27118 -128.84704 + n-local -420.42659 -405.19803 -413.36856 6.29263 11.94779 7.89203 + augment 215.95886 212.71445 213.75786 -0.64403 -2.09652 -1.09856 + Kinetic 7211.58939 7153.88904 7173.02939 -7.53685 -35.49720 -16.81629 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3526( 3) --------------------------------------- +--------------------------------------- Iteration 3526( 4) --------------------------------------- +--------------------------------------- Iteration 3526( 5) --------------------------------------- +--------------------------------------- Iteration 3526( 6) --------------------------------------- +--------------------------------------- Iteration 3526( 7) --------------------------------------- +--------------------------------------- Iteration 3526( 8) --------------------------------------- +--------------------------------------- Iteration 3526( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5161.52301 -4407.10037 -4811.79127 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--------------------------------------- +--------------------------------------- Iteration 3528( 8) --------------------------------------- +--------------------------------------- Iteration 3528( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5207.30424 -4394.22616 -4793.82268 268.43219 342.42177 -33.10790 + Hartree 2937.12102 3324.84926 3062.58899 153.95133 163.07771 -20.15882 + E(xc) -1795.16958 -1795.48167 -1794.92022 -0.09233 -0.16070 0.32735 + Local -3477.44329 -4643.93979 -3997.52012 -415.05597 -489.00934 44.40774 + n-local -427.52571 -398.08396 -410.80777 6.23323 11.17967 -2.34594 + augment 216.34099 212.21389 213.49578 -0.54909 -1.80652 0.00229 + Kinetic 7215.30727 7152.94343 7171.30560 -5.13212 -30.40175 -2.53205 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5226.52148 -4393.44446 -4778.96335 276.67686 321.31162 -62.97981 + Hartree 2937.77973 3322.76080 3059.16085 158.99169 157.64856 -26.92759 + E(xc) -1795.24655 -1795.71694 -1795.17211 -0.12904 -0.14559 0.35654 + Local -3460.70557 -4642.43512 -4007.10246 -428.44076 -464.28724 78.08997 + n-local -429.52211 -396.92806 -409.12093 6.70638 10.10321 -3.85895 + augment 216.47799 212.18344 213.42738 -0.52925 -1.66477 0.21960 + Kinetic 7216.64431 7153.94365 7171.38541 -4.24367 -28.23354 0.85410 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 15.67911 17.13612 10.38760 9.03221 -5.26777 -14.24615 + in kB 27.72751 30.30414 18.36982 15.97290 -9.31572 -25.19341 + external pressure = 25.47 kB 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3530( 2) --------------------------------------- +--------------------------------------- Iteration 3530( 3) --------------------------------------- +--------------------------------------- Iteration 3530( 4) --------------------------------------- +--------------------------------------- Iteration 3530( 5) --------------------------------------- +--------------------------------------- Iteration 3530( 6) --------------------------------------- +--------------------------------------- Iteration 3530( 7) --------------------------------------- +--------------------------------------- Iteration 3530( 8) --------------------------------------- +--------------------------------------- Iteration 3530( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5239.96658 -4398.33787 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--------------------------------------- +--------------------------------------- Iteration 3531( 5) --------------------------------------- +--------------------------------------- Iteration 3531( 6) --------------------------------------- +--------------------------------------- Iteration 3531( 7) --------------------------------------- +--------------------------------------- Iteration 3531( 8) --------------------------------------- +--------------------------------------- Iteration 3531( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5245.96885 -4410.11830 -4744.45061 290.00276 270.04738 -102.72428 + Hartree 2940.70306 3317.70061 3058.17729 165.19925 144.38981 -42.43310 + E(xc) -1795.52262 -1796.13296 -1795.74614 -0.21210 -0.07553 0.33124 + Local -3445.85966 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Iteration 3532( 6) --------------------------------------- +--------------------------------------- Iteration 3532( 7) --------------------------------------- +--------------------------------------- Iteration 3532( 8) --------------------------------------- +--------------------------------------- Iteration 3532( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5243.75927 -4428.87202 -4728.36682 293.57089 244.62853 -112.68964 + Hartree 2942.38512 3313.22983 3060.76379 166.81130 137.84594 -51.66802 + E(xc) -1795.63714 -1796.19689 -1795.94176 -0.23684 -0.02750 0.27796 + Local -3449.39217 -4600.39731 -4054.18203 -453.70815 -374.98074 149.68803 + n-local -432.14686 -398.59810 -404.51556 7.99188 5.99521 -4.49609 + augment 216.75811 212.47105 213.38651 -0.46860 -1.20694 0.53360 + 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1) --------------------------------------- +--------------------------------------- Iteration 3534( 2) --------------------------------------- +--------------------------------------- Iteration 3534( 3) --------------------------------------- +--------------------------------------- Iteration 3534( 4) --------------------------------------- +--------------------------------------- Iteration 3534( 5) --------------------------------------- +--------------------------------------- Iteration 3534( 6) --------------------------------------- +--------------------------------------- Iteration 3534( 7) --------------------------------------- +--------------------------------------- Iteration 3534( 8) --------------------------------------- +--------------------------------------- Iteration 3534( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3535( 3) --------------------------------------- +--------------------------------------- Iteration 3535( 4) --------------------------------------- +--------------------------------------- Iteration 3535( 5) --------------------------------------- +--------------------------------------- Iteration 3535( 6) --------------------------------------- +--------------------------------------- Iteration 3535( 7) --------------------------------------- +--------------------------------------- Iteration 3535( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5191.45379 -4505.91664 -4703.52434 285.61823 199.56965 -107.77650 + Hartree 2949.84060 3291.14078 3078.50784 166.41414 126.39682 -80.47098 + E(xc) -1795.94842 -1795.99123 -1796.14501 -0.20605 0.08370 0.01718 + Local 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Iteration 3536( 6) --------------------------------------- +--------------------------------------- Iteration 3536( 7) --------------------------------------- +--------------------------------------- Iteration 3536( 8) --------------------------------------- +--------------------------------------- Iteration 3536( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5164.80154 -4527.79299 -4705.85595 277.58934 200.54447 -97.29820 + Hartree 2953.69043 3282.97722 3085.71430 164.69297 126.42071 -87.24550 + E(xc) -1796.13728 -1795.97852 -1796.21534 -0.17948 0.08555 -0.06653 + Local -3532.55741 -4477.70614 -4101.27433 -439.49396 -324.59388 178.32775 + n-local -425.74853 -408.32977 -405.27573 6.26830 3.60719 1.59157 + augment 216.62789 213.22672 213.84778 -0.26028 -1.05128 0.32815 + 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--------------------------------------- +--------------------------------------- Iteration 3538( 2) --------------------------------------- +--------------------------------------- Iteration 3538( 3) --------------------------------------- +--------------------------------------- Iteration 3538( 4) --------------------------------------- +--------------------------------------- Iteration 3538( 5) --------------------------------------- +--------------------------------------- Iteration 3538( 6) --------------------------------------- +--------------------------------------- Iteration 3538( 7) --------------------------------------- +--------------------------------------- Iteration 3538( 8) --------------------------------------- +--------------------------------------- Iteration 3538( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3539( 3) --------------------------------------- +--------------------------------------- Iteration 3539( 4) --------------------------------------- +--------------------------------------- Iteration 3539( 5) --------------------------------------- +--------------------------------------- Iteration 3539( 6) --------------------------------------- +--------------------------------------- Iteration 3539( 7) --------------------------------------- +--------------------------------------- Iteration 3539( 8) --------------------------------------- +--------------------------------------- Iteration 3539( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.42285 -4553.48606 -4742.54755 252.98749 248.52908 -55.74483 + Hartree 2962.51693 3264.66097 3094.14023 159.93591 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--------------------------------------- +--------------------------------------- Iteration 3544( 6) --------------------------------------- +--------------------------------------- Iteration 3544( 7) --------------------------------------- +--------------------------------------- Iteration 3544( 8) --------------------------------------- +--------------------------------------- Iteration 3544( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5116.35320 -4512.40641 -4798.06308 265.75630 342.30965 23.65555 + Hartree 2964.65909 3273.11342 3058.06804 166.38266 144.30415 -30.09512 + E(xc) -1795.69839 -1795.69623 -1795.79651 -0.23477 -0.30826 0.00962 + Local -3586.55394 -4482.00963 -3988.48500 -430.62542 -468.87399 10.36276 + n-local -423.77923 -406.96940 -408.59826 6.21601 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--------------------------------------- +--------------------------------------- Iteration 3545( 8) --------------------------------------- +--------------------------------------- Iteration 3545( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.62768 -4505.88172 -4798.87863 273.63501 344.17850 43.42613 + Hartree 2967.19932 3275.82487 3052.43543 166.38632 142.02436 -15.67342 + E(xc) -1795.55843 -1795.67136 -1795.76153 -0.29114 -0.32975 0.04555 + Local -3582.14740 -4491.41173 -3981.46380 -437.30892 -467.71653 -23.47619 + n-local -424.95087 -406.12942 -407.81278 7.33120 14.69657 4.26163 + augment 215.97403 213.23449 213.98509 -0.32536 -2.06284 -0.44697 + Kinetic 7206.97963 7160.31177 7178.75601 1.70904 -31.73388 -7.44458 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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3547( 2) --------------------------------------- +--------------------------------------- Iteration 3547( 3) --------------------------------------- +--------------------------------------- Iteration 3547( 4) --------------------------------------- +--------------------------------------- Iteration 3547( 5) --------------------------------------- +--------------------------------------- Iteration 3547( 6) --------------------------------------- +--------------------------------------- Iteration 3547( 7) --------------------------------------- +--------------------------------------- Iteration 3547( 8) --------------------------------------- +--------------------------------------- Iteration 3547( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5131.31478 -4504.03920 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Iteration 3549( 7) --------------------------------------- +--------------------------------------- Iteration 3549( 8) --------------------------------------- +--------------------------------------- Iteration 3549( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5123.30465 -4520.87296 -4781.36870 269.79417 291.71292 114.64818 + Hartree 2989.68274 3251.58173 3062.07938 147.20712 125.17927 20.16778 + E(xc) -1795.20798 -1795.68409 -1795.59891 -0.49395 -0.23407 0.01377 + Local -3607.29078 -4451.73960 -4006.38358 -411.03889 -401.73481 -128.27995 + n-local -428.54106 -403.35636 -407.00814 10.41178 12.36739 6.17970 + augment 216.08401 213.14400 213.85231 -0.43358 -1.86372 -0.59890 + Kinetic 7206.36687 7160.54369 7176.70729 1.63550 -28.45364 -9.51878 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3551( 3) --------------------------------------- +--------------------------------------- Iteration 3551( 4) --------------------------------------- +--------------------------------------- Iteration 3551( 5) --------------------------------------- +--------------------------------------- Iteration 3551( 6) --------------------------------------- +--------------------------------------- Iteration 3551( 7) --------------------------------------- +--------------------------------------- Iteration 3551( 8) --------------------------------------- +--------------------------------------- Iteration 3551( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.70151 -4554.77035 -4776.48114 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Iteration 3553( 7) --------------------------------------- +--------------------------------------- Iteration 3553( 8) --------------------------------------- +--------------------------------------- Iteration 3553( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.65954 -4595.07389 -4782.93024 179.56930 207.78321 138.44161 + Hartree 3027.97787 3181.01133 3089.58075 115.36894 105.25707 39.90350 + E(xc) -1795.22777 -1795.64586 -1795.24550 -0.28275 -0.01956 0.07812 + Local -3719.69960 -4304.79714 -4032.92468 -296.94561 -305.44997 -174.63858 + n-local -425.99470 -402.56329 -411.16457 4.92810 6.63016 5.61160 + augment 216.13772 212.92097 214.09102 0.10866 -1.33501 -0.48970 + Kinetic 7208.71122 7156.82150 7176.31762 7.63662 -22.35757 -8.24876 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.24190725 eV + + energy without entropy= -554.24190725 energy(sigma->0) = -554.24190725 +--------------------------------------- Iteration 3554( 1) --------------------------------------- +--------------------------------------- Iteration 3554( 2) --------------------------------------- +--------------------------------------- Iteration 3554( 3) --------------------------------------- +--------------------------------------- Iteration 3554( 4) --------------------------------------- +--------------------------------------- Iteration 3554( 5) --------------------------------------- +--------------------------------------- Iteration 3554( 6) --------------------------------------- +--------------------------------------- Iteration 3554( 7) --------------------------------------- +--------------------------------------- Iteration 3554( 8) --------------------------------------- +--------------------------------------- Iteration 3554( 9) --------------------------------------- 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3555( 2) --------------------------------------- +--------------------------------------- Iteration 3555( 3) --------------------------------------- +--------------------------------------- Iteration 3555( 4) --------------------------------------- +--------------------------------------- Iteration 3555( 5) --------------------------------------- +--------------------------------------- Iteration 3555( 6) --------------------------------------- +--------------------------------------- Iteration 3555( 7) --------------------------------------- +--------------------------------------- Iteration 3555( 8) --------------------------------------- +--------------------------------------- Iteration 3555( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5006.61270 -4628.12326 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Iteration 3557( 7) --------------------------------------- +--------------------------------------- Iteration 3557( 8) --------------------------------------- +--------------------------------------- Iteration 3557( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.46426 -4646.46154 -4801.73225 120.61341 157.51548 160.60286 + Hartree 3055.93541 3150.89223 3090.04130 106.05824 86.55955 70.93063 + E(xc) -1795.58378 -1795.97950 -1795.39642 -0.08057 0.09751 0.19829 + Local -3818.86009 -4221.88838 -4016.55762 -235.24710 -240.55634 -230.21002 + n-local -423.02765 -402.56433 -414.34599 0.43672 3.48212 4.17888 + augment 216.11372 212.87790 214.49720 0.46132 -1.01519 -0.43050 + Kinetic 7209.29876 7156.27336 7179.59635 11.40588 -19.53156 -8.00758 + Fock 0.00000 0.00000 0.00000 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3559( 2) --------------------------------------- +--------------------------------------- Iteration 3559( 3) --------------------------------------- +--------------------------------------- Iteration 3559( 4) --------------------------------------- +--------------------------------------- Iteration 3559( 5) --------------------------------------- +--------------------------------------- Iteration 3559( 6) --------------------------------------- +--------------------------------------- Iteration 3559( 7) --------------------------------------- +--------------------------------------- Iteration 3559( 8) --------------------------------------- +--------------------------------------- Iteration 3559( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.03678 -4652.58163 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3561( 7) --------------------------------------- +--------------------------------------- Iteration 3561( 8) --------------------------------------- +--------------------------------------- Iteration 3561( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.66992 -4653.13260 -4784.26439 175.20417 165.93765 137.21138 + Hartree 3042.59273 3175.33884 3087.63443 123.25601 82.85935 53.58610 + E(xc) -1795.63085 -1796.10121 -1795.76311 -0.24174 0.12334 0.22142 + Local -3798.89408 -4242.62381 -4031.07142 -301.95920 -244.15168 -190.01965 + n-local -424.66941 -405.67376 -412.75029 4.30650 3.38976 3.56661 + augment 216.19350 213.34236 214.77492 0.06445 -1.13312 -0.37330 + Kinetic 7205.28538 7159.94483 7181.29762 6.57023 -22.81901 -7.48042 + Fock 0.00000 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.57404502 eV + + energy without entropy= -555.57404502 energy(sigma->0) = -555.57404502 +--------------------------------------- Iteration 3566( 1) --------------------------------------- +--------------------------------------- Iteration 3566( 2) --------------------------------------- +--------------------------------------- Iteration 3566( 3) --------------------------------------- +--------------------------------------- Iteration 3566( 4) --------------------------------------- +--------------------------------------- Iteration 3566( 5) --------------------------------------- +--------------------------------------- Iteration 3566( 6) --------------------------------------- +--------------------------------------- Iteration 3566( 7) --------------------------------------- +--------------------------------------- Iteration 3566( 8) --------------------------------------- +--------------------------------------- Iteration 3566( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.32526 -4628.82335 -4741.74323 253.16481 218.02649 12.86431 + Hartree 3017.80068 3195.60407 3117.97933 132.58494 95.66630 -51.73416 + E(xc) -1795.72921 -1796.43856 -1796.14573 -0.51077 0.01058 0.13857 + Local -3734.38326 -4286.44100 -4104.45441 -380.33603 -302.73679 38.01123 + n-local -427.47838 -404.92106 -410.93581 10.63103 6.78602 3.60263 + augment 216.42734 213.44678 214.69049 -0.52999 -1.54674 -0.16269 + Kinetic 7205.67035 7162.18299 7182.64186 0.03717 -28.55936 -2.68023 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3568( 3) --------------------------------------- +--------------------------------------- Iteration 3568( 4) --------------------------------------- +--------------------------------------- Iteration 3568( 5) --------------------------------------- +--------------------------------------- Iteration 3568( 6) --------------------------------------- +--------------------------------------- Iteration 3568( 7) --------------------------------------- +--------------------------------------- Iteration 3568( 8) --------------------------------------- +--------------------------------------- Iteration 3568( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.13024 -4614.32270 -4732.79753 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cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.69914 -4570.52419 -4831.53242 146.49791 113.62942 -43.22795 + Hartree 3027.31140 3272.90823 3036.32945 104.81683 46.72603 -45.69328 + E(xc) -1796.21429 -1796.31269 -1796.08537 -0.10140 0.07723 0.44214 + Local -3785.90598 -4423.20809 -3934.06514 -253.54633 -152.06749 81.00325 + n-local -421.40115 -408.37481 -413.34654 3.12534 3.74834 -2.69812 + augment 216.29777 213.64378 214.72548 -0.12826 -1.30483 0.19501 + Kinetic 7206.18829 7162.34299 7182.86438 2.76296 -26.52084 2.02034 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.34972 7.24803 15.66264 3.42706 -15.71213 -7.95860 + in kB 43.06093 12.81769 27.69839 6.06053 -27.78591 -14.07429 + external pressure = 27.86 kB Pullay stress = 0.00 kB + 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--------------------------------------- +--------------------------------------- Iteration 3577( 3) --------------------------------------- +--------------------------------------- Iteration 3577( 4) --------------------------------------- +--------------------------------------- Iteration 3577( 5) --------------------------------------- +--------------------------------------- Iteration 3577( 6) --------------------------------------- +--------------------------------------- Iteration 3577( 7) --------------------------------------- +--------------------------------------- Iteration 3577( 8) --------------------------------------- +--------------------------------------- Iteration 3577( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.94879 -4566.18686 -4842.82786 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7) --------------------------------------- +--------------------------------------- Iteration 3579( 8) --------------------------------------- +--------------------------------------- Iteration 3579( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.83782 -4560.78312 -4860.98049 176.11670 98.87074 36.52621 + Hartree 3024.80593 3277.32178 3024.65558 110.08449 34.46600 -28.74507 + E(xc) -1795.54401 -1795.71151 -1795.55315 -0.18460 -0.03858 0.23958 + Local -3787.24186 -4437.20131 -3893.46702 -285.76664 -125.00596 -7.01232 + n-local -422.40131 -409.14854 -413.68639 5.53476 4.98851 2.80250 + augment 216.13584 213.73573 214.78860 -0.32515 -1.35344 -0.43460 + Kinetic 7199.85980 7161.23004 7182.28466 0.28434 -26.16530 -7.11562 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3581( 3) --------------------------------------- +--------------------------------------- Iteration 3581( 4) --------------------------------------- +--------------------------------------- Iteration 3581( 5) --------------------------------------- +--------------------------------------- Iteration 3581( 6) --------------------------------------- +--------------------------------------- Iteration 3581( 7) --------------------------------------- +--------------------------------------- Iteration 3581( 8) --------------------------------------- +--------------------------------------- Iteration 3581( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.28415 -4553.48868 -4884.25187 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Iteration 3583( 7) --------------------------------------- +--------------------------------------- Iteration 3583( 8) --------------------------------------- +--------------------------------------- Iteration 3583( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.26688 -4539.73578 -4922.88683 226.67201 96.36150 131.55080 + Hartree 3031.61347 3270.74330 3008.44128 121.05541 16.70659 -8.73030 + E(xc) -1794.60792 -1794.99900 -1794.77446 -0.28896 -0.23105 -0.07353 + Local -3808.75563 -4448.71087 -3819.59941 -343.28747 -102.56725 -112.38196 + n-local -424.05609 -408.75086 -417.10544 8.48699 8.20916 10.49447 + augment 215.81933 213.84425 215.21855 -0.57477 -1.60221 -1.23346 + Kinetic 7190.00126 7158.50075 7183.77946 -3.25048 -28.42184 -18.03392 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3585( 3) --------------------------------------- +--------------------------------------- Iteration 3585( 4) --------------------------------------- +--------------------------------------- Iteration 3585( 5) --------------------------------------- +--------------------------------------- Iteration 3585( 6) --------------------------------------- +--------------------------------------- Iteration 3585( 7) --------------------------------------- +--------------------------------------- Iteration 3585( 8) --------------------------------------- +--------------------------------------- Iteration 3585( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4936.63695 -4522.38267 -4974.38629 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3587( 7) --------------------------------------- +--------------------------------------- Iteration 3587( 8) --------------------------------------- +--------------------------------------- Iteration 3587( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4909.05366 -4511.26246 -5024.30613 259.66998 87.29734 146.88029 + Hartree 3046.89346 3280.61123 2965.71875 136.26611 -2.75686 26.78742 + E(xc) -1793.76472 -1794.21163 -1793.78624 -0.34494 -0.18474 0.05196 + Local -3867.59997 -4484.98657 -3682.08425 -388.53323 -72.83640 -167.45823 + n-local -421.66577 -407.42076 -422.33886 9.79549 8.88387 8.51735 + augment 215.13351 213.59139 215.51294 -0.74359 -1.89923 -1.31669 + Kinetic 7180.18838 7154.71443 7186.65515 -5.44071 -33.66183 -20.39032 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3589( 3) --------------------------------------- +--------------------------------------- Iteration 3589( 4) --------------------------------------- +--------------------------------------- Iteration 3589( 5) --------------------------------------- +--------------------------------------- Iteration 3589( 6) --------------------------------------- +--------------------------------------- Iteration 3589( 7) --------------------------------------- +--------------------------------------- Iteration 3589( 8) --------------------------------------- +--------------------------------------- Iteration 3589( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.87850 -4514.27725 -5056.95391 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Iteration 3591( 7) --------------------------------------- +--------------------------------------- Iteration 3591( 8) --------------------------------------- +--------------------------------------- Iteration 3591( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4870.21305 -4530.77321 -5059.45809 254.25067 141.46544 108.81538 + Hartree 3034.24870 3285.11382 2954.93232 144.67246 2.30633 39.53211 + E(xc) -1793.53269 -1793.65069 -1793.35171 -0.28444 -0.25431 0.22730 + Local -3888.10683 -4474.46142 -3637.69390 -392.67135 -125.17352 -149.16745 + n-local -415.36926 -409.53194 -422.93696 8.18382 12.70587 4.14616 + augment 214.31157 213.43766 215.35739 -0.67197 -2.34086 -0.94565 + Kinetic 7173.92194 7155.82269 7187.81414 -5.17631 -39.54359 -15.62446 + Fock 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4981.69962 -4562.04945 -4885.12420 231.68340 213.78613 66.85994 + Hartree 2983.30369 3252.72370 3055.55604 135.86341 43.14359 -8.06731 + E(xc) -1794.34452 -1794.75070 -1794.69717 -0.24209 -0.25042 0.02553 + Local -3732.07553 -4412.90457 -3905.18829 -365.50681 -238.02149 -58.26148 + n-local -420.82559 -408.69576 -416.21273 6.74511 14.01203 5.80347 + augment 215.00322 213.84723 214.97933 -0.39991 -2.21800 -0.70342 + Kinetic 7182.65145 7165.08181 7183.26731 -2.49545 -37.15255 -10.71850 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.78591 10.02508 9.35310 5.64767 -6.70072 -5.06177 + in kB 15.53732 17.72871 16.54037 9.98754 -11.84979 -8.95142 + external pressure = 16.60 kB 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--------------------------------------- +--------------------------------------- Iteration 3598( 3) --------------------------------------- +--------------------------------------- Iteration 3598( 4) --------------------------------------- +--------------------------------------- Iteration 3598( 5) --------------------------------------- +--------------------------------------- Iteration 3598( 6) --------------------------------------- +--------------------------------------- Iteration 3598( 7) --------------------------------------- +--------------------------------------- Iteration 3598( 8) --------------------------------------- +--------------------------------------- Iteration 3598( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.74776 -4560.91125 -4843.87962 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Iteration 3600( 7) --------------------------------------- +--------------------------------------- Iteration 3600( 8) --------------------------------------- +--------------------------------------- Iteration 3600( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.35042 -4563.77471 -4770.29648 242.80539 198.09169 62.27802 + Hartree 2978.71238 3251.00062 3100.99636 130.79991 61.09048 -33.41499 + E(xc) -1794.95538 -1795.72835 -1795.88802 -0.30967 -0.09932 -0.11421 + Local -3666.37927 -4408.93450 -4057.91584 -370.04913 -247.12902 -24.70448 + n-local -427.13730 -407.16350 -408.71639 8.72083 10.40024 8.24417 + augment 215.71919 214.00359 214.53656 -0.58847 -1.70333 -0.80121 + Kinetic 7191.92263 7170.75452 7180.70177 -4.94762 -29.76610 -11.36427 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3602( 3) --------------------------------------- +--------------------------------------- Iteration 3602( 4) --------------------------------------- +--------------------------------------- Iteration 3602( 5) --------------------------------------- +--------------------------------------- Iteration 3602( 6) --------------------------------------- +--------------------------------------- Iteration 3602( 7) --------------------------------------- +--------------------------------------- Iteration 3602( 8) --------------------------------------- +--------------------------------------- Iteration 3602( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.06014 -4585.32798 -4719.85542 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+--------------------------------------- Iteration 3603( 5) --------------------------------------- +--------------------------------------- Iteration 3603( 6) --------------------------------------- +--------------------------------------- Iteration 3603( 7) --------------------------------------- +--------------------------------------- Iteration 3603( 8) --------------------------------------- +--------------------------------------- Iteration 3603( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.08183 -4605.78730 -4704.67427 267.47078 180.33051 58.59574 + Hartree 2993.85951 3246.33406 3125.29543 130.41324 86.92947 -44.99545 + E(xc) -1795.61851 -1796.31282 -1796.66743 -0.37949 0.11955 -0.11230 + Local -3694.64029 -4365.04077 -4144.19846 -391.19813 -262.99909 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Iteration 3604( 7) --------------------------------------- +--------------------------------------- Iteration 3604( 8) --------------------------------------- +--------------------------------------- Iteration 3604( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.84292 -4631.68115 -4696.04676 276.02996 181.06060 55.01333 + Hartree 3001.79003 3239.57384 3129.56696 131.63959 98.57785 -46.77219 + E(xc) -1795.74909 -1796.32840 -1796.72987 -0.38454 0.19203 -0.09496 + Local -3723.58218 -4333.89976 -4156.99877 -400.08484 -277.51780 -0.94425 + n-local -425.85535 -410.04212 -404.74777 11.56924 3.29464 8.46315 + augment 215.95450 214.18484 214.14549 -0.98695 -0.94098 -0.86697 + Kinetic 7198.30253 7176.07130 7179.17270 -11.08897 -19.39709 -12.70459 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.03186797 eV + + energy without entropy= -554.03186797 energy(sigma->0) = -554.03186797 +--------------------------------------- Iteration 3605( 1) --------------------------------------- +--------------------------------------- Iteration 3605( 2) --------------------------------------- +--------------------------------------- Iteration 3605( 3) --------------------------------------- +--------------------------------------- Iteration 3605( 4) --------------------------------------- +--------------------------------------- Iteration 3605( 5) --------------------------------------- +--------------------------------------- Iteration 3605( 6) --------------------------------------- +--------------------------------------- Iteration 3605( 7) --------------------------------------- +--------------------------------------- Iteration 3605( 8) --------------------------------------- +--------------------------------------- Iteration 3605( 9) 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+--------------------------------------- Iteration 3607( 4) --------------------------------------- +--------------------------------------- Iteration 3607( 5) --------------------------------------- +--------------------------------------- Iteration 3607( 6) --------------------------------------- +--------------------------------------- Iteration 3607( 7) --------------------------------------- +--------------------------------------- Iteration 3607( 8) --------------------------------------- +--------------------------------------- Iteration 3607( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.09195 -4717.17319 -4705.30614 305.21804 224.45983 24.67513 + Hartree 3031.44255 3203.21003 3138.01279 139.46071 140.23534 -55.14961 + E(xc) -1795.86966 -1796.10941 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--------------------------------------- +--------------------------------------- Iteration 3609( 8) --------------------------------------- +--------------------------------------- Iteration 3609( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4858.86610 -4755.04570 -4730.17976 332.91269 282.97121 -10.32392 + Hartree 3053.12231 3175.19488 3144.58809 148.68679 166.46756 -69.31399 + E(xc) -1795.85452 -1796.00372 -1796.09940 -0.41261 0.19340 0.10459 + Local -3922.30862 -4149.61936 -4145.22971 -467.82210 -446.04109 83.53843 + n-local -416.25730 -412.78072 -410.09779 13.94295 4.35117 4.42545 + augment 215.19931 214.08648 214.13745 -1.50080 -0.88927 -0.63851 + Kinetic 7193.89080 7175.80179 7181.22075 -19.35536 -17.67791 -11.95926 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4835.60015 -4764.10799 -4742.07563 348.30522 314.85372 -27.44052 + Hartree 3063.15832 3163.30155 3149.17570 154.19493 176.13460 -79.37020 + E(xc) -1795.83804 -1796.01232 -1795.95541 -0.42981 0.13166 0.11506 + Local -3954.19451 -4128.20856 -4139.89465 -487.09301 -485.13388 109.85014 + n-local -415.03300 -411.87213 -411.55740 14.71809 6.11026 4.04659 + augment 215.01039 213.98267 214.15515 -1.62269 -1.03094 -0.61332 + Kinetic 7192.95983 7175.48239 7182.32532 -21.01487 -19.28563 -11.96675 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.23565 9.33843 12.94589 7.05787 -8.22021 -5.37900 + in kB 48.16451 16.51441 22.89398 12.48140 -14.53692 -9.51242 + external pressure = 29.19 kB 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--------------------------------------- +--------------------------------------- Iteration 3611( 3) --------------------------------------- +--------------------------------------- Iteration 3611( 4) --------------------------------------- +--------------------------------------- Iteration 3611( 5) --------------------------------------- +--------------------------------------- Iteration 3611( 6) --------------------------------------- +--------------------------------------- Iteration 3611( 7) --------------------------------------- +--------------------------------------- Iteration 3611( 8) --------------------------------------- +--------------------------------------- Iteration 3611( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4820.51473 -4767.06560 -4750.46965 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-0.202378 -0.248886 -0.200011 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.77576419 eV + + energy without entropy= -553.77576419 energy(sigma->0) = -553.77576419 +--------------------------------------- Iteration 3613( 1) --------------------------------------- +--------------------------------------- Iteration 3613( 2) --------------------------------------- +--------------------------------------- Iteration 3613( 3) --------------------------------------- +--------------------------------------- Iteration 3613( 4) --------------------------------------- +--------------------------------------- Iteration 3613( 5) --------------------------------------- +--------------------------------------- Iteration 3613( 6) --------------------------------------- +--------------------------------------- Iteration 3613( 7) --------------------------------------- +--------------------------------------- Iteration 3613( 8) --------------------------------------- +--------------------------------------- Iteration 3613( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4818.64316 -4759.36870 -4750.42912 384.62097 384.89092 -56.78416 + Hartree 3083.61761 3141.67696 3166.94799 169.11907 182.38160 -111.32606 + E(xc) -1795.56996 -1796.11240 -1795.65319 -0.40641 -0.03909 -0.01313 + Local -3991.52947 -4108.67516 -4151.88923 -535.54598 -553.14908 171.54058 + n-local -416.04390 -407.24633 -414.22701 15.51532 11.54716 5.66595 + augment 214.83203 213.71918 214.14882 -1.85879 -1.53170 -0.71829 + Kinetic 7191.40621 7174.76316 7183.51636 -24.34382 -25.71863 -13.33474 + Fock 0.00000 0.00000 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+--------------------------------------- Iteration 3615( 2) --------------------------------------- +--------------------------------------- Iteration 3615( 3) --------------------------------------- +--------------------------------------- Iteration 3615( 4) --------------------------------------- +--------------------------------------- Iteration 3615( 5) --------------------------------------- +--------------------------------------- Iteration 3615( 6) --------------------------------------- +--------------------------------------- Iteration 3615( 7) --------------------------------------- +--------------------------------------- Iteration 3615( 8) --------------------------------------- +--------------------------------------- Iteration 3615( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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Iteration 3616( 4) --------------------------------------- +--------------------------------------- Iteration 3616( 5) --------------------------------------- +--------------------------------------- Iteration 3616( 6) --------------------------------------- +--------------------------------------- Iteration 3616( 7) --------------------------------------- +--------------------------------------- Iteration 3616( 8) --------------------------------------- +--------------------------------------- Iteration 3616( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.50464 -4735.24951 -4706.24636 385.48383 375.99689 -40.54730 + Hartree 3085.94220 3140.89705 3184.82270 171.51900 157.13468 -118.22652 + E(xc) -1795.02854 -1796.10436 -1795.56423 -0.30253 -0.01123 -0.14779 + Local 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Iteration 3617( 6) --------------------------------------- +--------------------------------------- Iteration 3617( 7) --------------------------------------- +--------------------------------------- Iteration 3617( 8) --------------------------------------- +--------------------------------------- Iteration 3617( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.10150 -4730.82754 -4684.71282 376.46270 356.61612 -24.66381 + Hartree 3083.78033 3143.29390 3189.89121 168.54185 144.55345 -111.34992 + E(xc) -1794.90835 -1796.09167 -1795.60705 -0.27400 0.02509 -0.15975 + Local -3923.14393 -4136.58446 -4235.03673 -528.73829 -484.09882 141.95748 + n-local -426.19293 -404.82905 -411.25223 13.89557 11.40950 9.05950 + augment 215.52351 213.92528 214.12514 -1.76250 -1.77943 -1.06704 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.17137065 eV + + energy without entropy= -554.17137065 energy(sigma->0) = -554.17137065 +--------------------------------------- Iteration 3618( 1) --------------------------------------- +--------------------------------------- Iteration 3618( 2) --------------------------------------- +--------------------------------------- Iteration 3618( 3) --------------------------------------- +--------------------------------------- Iteration 3618( 4) --------------------------------------- +--------------------------------------- Iteration 3618( 5) --------------------------------------- +--------------------------------------- Iteration 3618( 6) --------------------------------------- +--------------------------------------- Iteration 3618( 7) --------------------------------------- +--------------------------------------- Iteration 3618( 8) --------------------------------------- +--------------------------------------- Iteration 3618( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4911.87365 -4730.90010 -4663.13092 363.17204 332.30003 -4.09659 + Hartree 3080.88738 3145.94716 3194.17028 164.05896 130.98319 -100.32185 + E(xc) -1794.85281 -1796.07233 -1795.67422 -0.24721 0.05199 -0.15565 + Local -3903.71187 -4139.59196 -4259.02570 -512.15832 -446.85432 110.99864 + n-local -427.93888 -405.51698 -410.17138 13.23627 10.54494 9.48290 + augment 215.67898 214.06084 214.12337 -1.68360 -1.75326 -1.15704 + Kinetic 7192.70615 7175.32223 7177.03098 -21.63745 -31.08889 -19.96066 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 7.66811 20.02168 14.09521 4.74070 -5.81632 -5.21024 + in kB 13.56057 35.40707 24.92649 8.38363 -10.28579 -9.21398 + external pressure = 24.63 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 1.079477 -1.825260 -0.438343 + 4.65437 4.91810 2.98292 -0.727305 -2.770350 -0.417708 + 0.05898 0.00938 6.94201 -0.776727 0.678808 0.894342 + -0.23820 1.87995 2.81889 0.270715 -1.377654 -2.900646 + 2.62404 2.58308 9.57106 2.852399 1.046811 0.390561 + -3.38631 8.12951 9.45818 -1.673973 0.935590 1.742025 + 7.62367 0.41529 4.75526 -0.992865 -0.209286 0.551794 + 3.15229 3.88859 5.17441 -1.380193 -0.497802 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+--------------------------------------- Iteration 3619( 1) --------------------------------------- +--------------------------------------- Iteration 3619( 2) --------------------------------------- +--------------------------------------- Iteration 3619( 3) --------------------------------------- +--------------------------------------- Iteration 3619( 4) --------------------------------------- +--------------------------------------- Iteration 3619( 5) --------------------------------------- +--------------------------------------- Iteration 3619( 6) --------------------------------------- +--------------------------------------- Iteration 3619( 7) --------------------------------------- +--------------------------------------- Iteration 3619( 8) --------------------------------------- +--------------------------------------- Iteration 3619( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3621( 5) --------------------------------------- +--------------------------------------- Iteration 3621( 6) --------------------------------------- +--------------------------------------- Iteration 3621( 7) --------------------------------------- +--------------------------------------- Iteration 3621( 8) --------------------------------------- +--------------------------------------- Iteration 3621( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.48997 -4758.93136 -4613.59033 308.08143 245.75969 72.49675 + Hartree 3070.54639 3153.73570 3198.60100 147.91905 89.86029 -55.00476 + E(xc) -1794.94338 -1795.83172 -1795.81169 -0.13323 0.05090 -0.07538 + Local -3875.54153 -4123.80455 -4308.38149 -446.32026 -322.12959 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Iteration 3622( 7) --------------------------------------- +--------------------------------------- Iteration 3622( 8) --------------------------------------- +--------------------------------------- Iteration 3622( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.95291 -4772.14351 -4604.74985 291.82834 215.25809 97.55537 + Hartree 3066.80539 3157.74367 3196.46429 144.33058 77.40243 -40.47152 + E(xc) -1795.00017 -1795.68189 -1795.80416 -0.09471 0.05066 -0.03750 + Local -3874.25731 -4116.82668 -4313.85205 -428.26034 -280.69054 -46.56119 + n-local -426.13578 -413.16319 -406.47241 9.20125 7.92129 10.48484 + augment 215.74566 214.70353 214.14181 -1.23920 -1.50783 -1.55015 + Kinetic 7191.54409 7177.18590 7174.18914 -16.33479 -27.27213 -26.83473 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.73252584 eV + + energy without entropy= -554.73252584 energy(sigma->0) = -554.73252584 +--------------------------------------- Iteration 3623( 1) --------------------------------------- +--------------------------------------- Iteration 3623( 2) --------------------------------------- +--------------------------------------- Iteration 3623( 3) --------------------------------------- +--------------------------------------- Iteration 3623( 4) --------------------------------------- +--------------------------------------- Iteration 3623( 5) --------------------------------------- +--------------------------------------- Iteration 3623( 6) --------------------------------------- +--------------------------------------- Iteration 3623( 7) --------------------------------------- +--------------------------------------- Iteration 3623( 8) --------------------------------------- +--------------------------------------- Iteration 3623( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 3624( 3) --------------------------------------- +--------------------------------------- Iteration 3624( 4) --------------------------------------- +--------------------------------------- Iteration 3624( 5) --------------------------------------- +--------------------------------------- Iteration 3624( 6) --------------------------------------- +--------------------------------------- Iteration 3624( 7) --------------------------------------- +--------------------------------------- Iteration 3624( 8) --------------------------------------- +--------------------------------------- Iteration 3624( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.04041 -4788.25684 -4600.98592 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Iteration 3626( 7) --------------------------------------- +--------------------------------------- Iteration 3626( 8) --------------------------------------- +--------------------------------------- Iteration 3626( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.15839 -4775.54039 -4619.20609 286.50601 112.14171 160.24628 + Hartree 3046.80001 3194.11905 3168.47070 154.02348 36.41484 -3.10063 + E(xc) -1795.02763 -1795.04556 -1795.48907 -0.07877 0.07576 0.17359 + Local -3857.51990 -4155.84708 -4269.47553 -435.24717 -142.50689 -143.66608 + n-local -420.75119 -419.06943 -405.95441 8.09289 4.70491 9.75812 + augment 215.29378 214.88021 214.09570 -0.96693 -1.25110 -1.86051 + Kinetic 7187.48632 7177.44002 7174.15254 -12.47001 -24.29366 -33.45070 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.44406098 eV + + energy without entropy= -554.44406098 energy(sigma->0) = -554.44406098 +--------------------------------------- Iteration 3627( 1) --------------------------------------- +--------------------------------------- Iteration 3627( 2) --------------------------------------- +--------------------------------------- Iteration 3627( 3) --------------------------------------- +--------------------------------------- Iteration 3627( 4) --------------------------------------- +--------------------------------------- Iteration 3627( 5) --------------------------------------- +--------------------------------------- Iteration 3627( 6) --------------------------------------- +--------------------------------------- Iteration 3627( 7) --------------------------------------- +--------------------------------------- Iteration 3627( 8) --------------------------------------- +--------------------------------------- Iteration 3627( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 3628( 3) --------------------------------------- +--------------------------------------- Iteration 3628( 4) --------------------------------------- +--------------------------------------- Iteration 3628( 5) --------------------------------------- +--------------------------------------- Iteration 3628( 6) --------------------------------------- +--------------------------------------- Iteration 3628( 7) --------------------------------------- +--------------------------------------- Iteration 3628( 8) --------------------------------------- +--------------------------------------- Iteration 3628( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.51384 -4728.81530 -4660.12801 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Iteration 3630( 6) --------------------------------------- +--------------------------------------- Iteration 3630( 7) --------------------------------------- +--------------------------------------- Iteration 3630( 8) --------------------------------------- +--------------------------------------- Iteration 3630( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.38957 -4654.09669 -4716.65266 347.23175 98.95868 159.39555 + Hartree 3022.44558 3255.09402 3119.85125 186.85106 14.55712 1.69472 + E(xc) -1794.69268 -1794.73633 -1794.83223 -0.13100 -0.11348 0.31320 + Local -3793.89652 -4332.99535 -4128.89071 -527.64085 -103.98922 -149.94743 + n-local -420.45713 -415.33690 -411.22115 9.46543 7.41023 8.17301 + augment 215.18267 214.38576 214.37947 -1.01714 -1.51639 -1.81655 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.66509314 eV + + energy without entropy= -554.66509314 energy(sigma->0) = -554.66509314 +--------------------------------------- Iteration 3631( 1) --------------------------------------- +--------------------------------------- Iteration 3631( 2) --------------------------------------- +--------------------------------------- Iteration 3631( 3) --------------------------------------- +--------------------------------------- Iteration 3631( 4) --------------------------------------- +--------------------------------------- Iteration 3631( 5) --------------------------------------- +--------------------------------------- Iteration 3631( 6) --------------------------------------- +--------------------------------------- Iteration 3631( 7) --------------------------------------- +--------------------------------------- Iteration 3631( 8) --------------------------------------- +--------------------------------------- Iteration 3631( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.34058 -4609.76945 -4746.86354 363.88847 112.98144 153.30925 + Hartree 3018.63333 3270.90456 3109.52881 193.33814 15.56238 -0.92092 + E(xc) -1794.69429 -1794.81811 -1794.75617 -0.16949 -0.18415 0.30930 + Local -3777.72123 -4390.27083 -4090.68720 -549.76245 -116.76702 -142.06751 + n-local -420.59475 -412.97353 -413.13405 10.22857 8.78662 8.12373 + augment 215.21648 214.17603 214.51448 -1.07314 -1.65025 -1.77897 + Kinetic 7186.66632 7168.18748 7178.64680 -12.96481 -28.89483 -32.65787 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.93809 2.20896 14.02194 3.48530 -10.16582 -15.68300 + in kB 24.64863 3.90641 24.79690 6.16353 -17.97761 -27.73439 + external pressure = 17.78 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.845379 0.398083 -0.051814 + 4.66389 4.83941 2.98768 -0.335951 0.820118 1.800168 + 0.04154 0.01435 6.87791 0.538635 -0.551051 0.076549 + -0.32697 1.78236 2.66969 1.508435 0.015860 1.105707 + 2.70644 2.58261 9.65745 -2.024118 0.270037 1.025764 + -3.46787 8.13085 9.48629 1.265139 -0.165016 0.138285 + 7.59984 0.40630 4.73358 0.581235 1.627430 0.898132 + 3.06376 3.84505 5.19108 2.628132 0.457444 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+--------------------------------------- Iteration 3632( 1) --------------------------------------- +--------------------------------------- Iteration 3632( 2) --------------------------------------- +--------------------------------------- Iteration 3632( 3) --------------------------------------- +--------------------------------------- Iteration 3632( 4) --------------------------------------- +--------------------------------------- Iteration 3632( 5) --------------------------------------- +--------------------------------------- Iteration 3632( 6) --------------------------------------- +--------------------------------------- Iteration 3632( 7) --------------------------------------- +--------------------------------------- Iteration 3632( 8) --------------------------------------- +--------------------------------------- Iteration 3632( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3633( 3) --------------------------------------- +--------------------------------------- Iteration 3633( 4) --------------------------------------- +--------------------------------------- Iteration 3633( 5) --------------------------------------- +--------------------------------------- Iteration 3633( 6) --------------------------------------- +--------------------------------------- Iteration 3633( 7) --------------------------------------- +--------------------------------------- Iteration 3633( 8) --------------------------------------- +--------------------------------------- Iteration 3633( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.34969 -4518.50203 -4803.07725 390.70215 152.95092 134.53849 + Hartree 3017.67019 3298.59099 3093.56322 201.66905 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--------------------------------------- +--------------------------------------- Iteration 3634( 6) --------------------------------------- +--------------------------------------- Iteration 3634( 7) --------------------------------------- +--------------------------------------- Iteration 3634( 8) --------------------------------------- +--------------------------------------- Iteration 3634( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5002.52320 -4477.16438 -4827.25354 398.06515 175.42739 120.86071 + Hartree 3021.54457 3309.46894 3087.04376 203.04724 39.15609 -16.37327 + E(xc) -1794.94677 -1795.44609 -1794.95488 -0.30806 -0.30333 0.24192 + Local -3752.60535 -4551.19767 -3994.19207 -590.64304 -197.25133 -96.27011 + n-local -423.09882 -404.80609 -416.93304 12.65505 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--------------------------------------- +--------------------------------------- Iteration 3635( 8) --------------------------------------- +--------------------------------------- Iteration 3635( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.60484 -4441.96578 -4848.60445 399.78271 197.94251 103.89806 + Hartree 3028.66468 3318.52884 3080.54341 202.26478 53.07664 -23.99176 + E(xc) -1795.07886 -1795.70427 -1795.13601 -0.34801 -0.29650 0.22940 + Local -3758.53774 -4592.34629 -3967.71586 -591.15915 -232.97170 -72.46256 + n-local -424.24212 -402.71523 -417.59362 13.14795 12.38230 7.98795 + augment 215.68555 213.31199 215.08311 -1.17246 -2.05869 -1.54446 + Kinetic 7194.10834 7159.14440 7187.03908 -12.75259 -34.48921 -27.65192 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3637( 3) --------------------------------------- +--------------------------------------- Iteration 3637( 4) --------------------------------------- +--------------------------------------- Iteration 3637( 5) --------------------------------------- +--------------------------------------- Iteration 3637( 6) --------------------------------------- +--------------------------------------- Iteration 3637( 7) --------------------------------------- +--------------------------------------- Iteration 3637( 8) --------------------------------------- +--------------------------------------- Iteration 3637( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.70484 -4395.88249 -4883.66994 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drift: 0.081403 0.118587 0.040292 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.90135916 eV + + energy without entropy= -554.90135916 energy(sigma->0) = -554.90135916 +--------------------------------------- Iteration 3639( 1) --------------------------------------- +--------------------------------------- Iteration 3639( 2) --------------------------------------- +--------------------------------------- Iteration 3639( 3) --------------------------------------- +--------------------------------------- Iteration 3639( 4) --------------------------------------- +--------------------------------------- Iteration 3639( 5) --------------------------------------- +--------------------------------------- Iteration 3639( 6) --------------------------------------- +--------------------------------------- Iteration 3639( 7) --------------------------------------- +--------------------------------------- Iteration 3639( 8) --------------------------------------- +--------------------------------------- Iteration 3639( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.25030 -4384.41681 -4910.46336 339.00932 282.05967 25.91663 + Hartree 3073.89104 3351.55355 3043.70457 178.71427 117.61332 -59.15801 + E(xc) -1795.68467 -1796.29908 -1795.98825 -0.37550 -0.21926 0.28780 + Local -3857.30820 -4679.48471 -3869.71338 -511.25792 -382.11209 38.42360 + n-local -425.06732 -402.06736 -416.33904 11.18000 12.22966 4.87301 + augment 216.01846 213.09109 215.28241 -0.68676 -2.07209 -1.24459 + Kinetic 7200.68671 7156.25725 7192.46875 -4.67690 -34.96811 -24.83827 + Fock 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.25445614 eV + + energy without entropy= -555.25445614 energy(sigma->0) = -555.25445614 +--------------------------------------- Iteration 3644( 1) --------------------------------------- +--------------------------------------- Iteration 3644( 2) --------------------------------------- +--------------------------------------- Iteration 3644( 3) --------------------------------------- +--------------------------------------- Iteration 3644( 4) --------------------------------------- +--------------------------------------- Iteration 3644( 5) --------------------------------------- +--------------------------------------- Iteration 3644( 6) --------------------------------------- +--------------------------------------- Iteration 3644( 7) --------------------------------------- +--------------------------------------- Iteration 3644( 8) --------------------------------------- +--------------------------------------- Iteration 3644( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4887.08910 -4423.89058 -4930.56194 204.38294 313.86903 1.43429 + Hartree 3081.79727 3402.68546 2992.36957 141.10026 156.56454 -80.43203 + E(xc) -1796.06705 -1795.89474 -1796.45082 -0.16716 -0.11434 0.27843 + Local -3926.77293 -4702.85994 -3793.93257 -351.69725 -458.39911 88.41153 + n-local -418.38785 -411.60105 -410.87376 3.66019 10.18868 4.87488 + augment 215.49377 213.59094 214.85705 0.26324 -1.66343 -1.34720 + Kinetic 7198.31234 7161.94867 7190.63872 8.27232 -28.35590 -26.01848 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3646( 3) --------------------------------------- +--------------------------------------- Iteration 3646( 4) --------------------------------------- +--------------------------------------- Iteration 3646( 5) --------------------------------------- +--------------------------------------- Iteration 3646( 6) --------------------------------------- +--------------------------------------- Iteration 3646( 7) --------------------------------------- +--------------------------------------- Iteration 3646( 8) --------------------------------------- +--------------------------------------- Iteration 3646( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.27704 -4436.33565 -4914.91948 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Iteration 3648( 7) --------------------------------------- +--------------------------------------- Iteration 3648( 8) --------------------------------------- +--------------------------------------- Iteration 3648( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.75286 -4445.59156 -4895.08272 181.15238 266.13693 11.77140 + Hartree 3056.17724 3388.42018 3005.88297 134.08672 151.30906 -82.65508 + E(xc) -1795.76408 -1795.69827 -1796.33448 -0.18306 0.02126 0.18884 + Local -3862.53832 -4668.42921 -3841.67408 -321.84609 -411.95236 82.39029 + n-local -419.26651 -411.44362 -408.37473 3.46741 6.18443 6.49726 + augment 215.32459 213.58640 214.55680 0.22274 -1.19713 -1.48526 + Kinetic 7194.90318 7164.23517 7188.92340 8.40571 -22.31052 -26.75841 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.23035852 eV + + energy without entropy= -555.23035852 energy(sigma->0) = -555.23035852 +--------------------------------------- Iteration 3649( 1) --------------------------------------- +--------------------------------------- Iteration 3649( 2) --------------------------------------- +--------------------------------------- Iteration 3649( 3) --------------------------------------- +--------------------------------------- Iteration 3649( 4) --------------------------------------- +--------------------------------------- Iteration 3649( 5) --------------------------------------- +--------------------------------------- Iteration 3649( 6) --------------------------------------- +--------------------------------------- Iteration 3649( 7) --------------------------------------- +--------------------------------------- Iteration 3649( 8) --------------------------------------- +--------------------------------------- Iteration 3649( 9) 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4) --------------------------------------- +--------------------------------------- Iteration 3651( 5) --------------------------------------- +--------------------------------------- Iteration 3651( 6) --------------------------------------- +--------------------------------------- Iteration 3651( 7) --------------------------------------- +--------------------------------------- Iteration 3651( 8) --------------------------------------- +--------------------------------------- Iteration 3651( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.96416 -4448.45745 -4876.13680 213.76018 251.95349 -2.66164 + Hartree 3044.17873 3342.08353 3035.41015 135.25045 152.62738 -82.50241 + E(xc) -1795.23354 -1795.64083 -1795.87480 -0.27062 0.07170 0.23206 + Local -3810.16306 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Iteration 3652( 6) --------------------------------------- +--------------------------------------- Iteration 3652( 7) --------------------------------------- +--------------------------------------- Iteration 3652( 8) --------------------------------------- +--------------------------------------- Iteration 3652( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.61830 -4445.19374 -4874.49212 227.46068 257.59868 -7.17346 + Hartree 3041.74000 3329.76215 3043.03371 134.45582 155.08717 -81.51844 + E(xc) -1795.13684 -1795.69953 -1795.78393 -0.31116 0.08133 0.25116 + Local -3796.81462 -4601.66383 -3904.23530 -360.39659 -406.96988 94.88858 + n-local -424.09818 -404.22999 -410.86195 7.29568 4.92117 4.75100 + augment 215.39806 212.99399 214.68254 -0.33742 -1.15579 -1.21763 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.86231276 eV + + energy without entropy= -554.86231276 energy(sigma->0) = -554.86231276 +--------------------------------------- Iteration 3653( 1) --------------------------------------- +--------------------------------------- Iteration 3653( 2) --------------------------------------- +--------------------------------------- Iteration 3653( 3) --------------------------------------- +--------------------------------------- Iteration 3653( 4) --------------------------------------- +--------------------------------------- Iteration 3653( 5) --------------------------------------- +--------------------------------------- Iteration 3653( 6) --------------------------------------- +--------------------------------------- Iteration 3653( 7) --------------------------------------- +--------------------------------------- Iteration 3653( 8) --------------------------------------- +--------------------------------------- Iteration 3653( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.80053 -4441.36138 -4875.07744 239.65773 268.81110 -7.98749 + Hartree 3039.55113 3320.88676 3048.27140 132.42664 157.78843 -79.49711 + E(xc) -1795.05448 -1795.74618 -1795.68895 -0.35792 0.07971 0.25838 + Local -3785.83881 -4594.56941 -3910.40842 -368.17022 -419.41191 92.58944 + n-local -424.61307 -402.48594 -411.55265 8.47785 5.41864 4.37932 + augment 215.39908 212.85065 214.73397 -0.47967 -1.25193 -1.14277 + Kinetic 7193.62371 7158.99651 7190.89237 -1.34785 -23.36313 -22.70792 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3654( 1) --------------------------------------- +--------------------------------------- Iteration 3654( 2) --------------------------------------- +--------------------------------------- Iteration 3654( 3) --------------------------------------- +--------------------------------------- Iteration 3654( 4) --------------------------------------- +--------------------------------------- Iteration 3654( 5) --------------------------------------- +--------------------------------------- Iteration 3654( 6) --------------------------------------- +--------------------------------------- Iteration 3654( 7) --------------------------------------- +--------------------------------------- Iteration 3654( 8) --------------------------------------- +--------------------------------------- Iteration 3654( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3655( 3) --------------------------------------- +--------------------------------------- Iteration 3655( 4) --------------------------------------- +--------------------------------------- Iteration 3655( 5) --------------------------------------- +--------------------------------------- Iteration 3655( 6) --------------------------------------- +--------------------------------------- Iteration 3655( 7) --------------------------------------- +--------------------------------------- Iteration 3655( 8) --------------------------------------- +--------------------------------------- Iteration 3655( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.26981 -4440.71157 -4878.58557 253.44600 305.57568 6.46509 + Hartree 3035.97162 3312.31540 3052.13623 124.83196 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.64512197 eV + + energy without entropy= -554.64512197 energy(sigma->0) = -554.64512197 +--------------------------------------- Iteration 3657( 1) --------------------------------------- +--------------------------------------- Iteration 3657( 2) --------------------------------------- +--------------------------------------- Iteration 3657( 3) --------------------------------------- +--------------------------------------- Iteration 3657( 4) --------------------------------------- +--------------------------------------- Iteration 3657( 5) --------------------------------------- +--------------------------------------- Iteration 3657( 6) --------------------------------------- +--------------------------------------- Iteration 3657( 7) --------------------------------------- +--------------------------------------- Iteration 3657( 8) --------------------------------------- +--------------------------------------- Iteration 3657( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.99898 -4460.95700 -4872.72889 245.74660 349.80720 38.85151 + Hartree 3034.67030 3309.74702 3053.91040 114.43658 163.77013 -60.43535 + E(xc) -1794.82929 -1795.55602 -1795.23717 -0.49420 -0.07367 0.09402 + Local -3780.02036 -4562.52511 -3921.64766 -351.43818 -495.77922 28.80906 + n-local -424.78750 -402.87492 -415.33114 11.03101 11.21761 7.15932 + augment 215.49536 213.03022 215.11284 -0.70787 -1.90577 -1.09981 + Kinetic 7191.24838 7157.98232 7190.17431 -4.27239 -31.46043 -20.50346 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3659( 3) --------------------------------------- +--------------------------------------- Iteration 3659( 4) --------------------------------------- +--------------------------------------- Iteration 3659( 5) --------------------------------------- +--------------------------------------- Iteration 3659( 6) --------------------------------------- +--------------------------------------- Iteration 3659( 7) --------------------------------------- +--------------------------------------- Iteration 3659( 8) --------------------------------------- +--------------------------------------- Iteration 3659( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.65494 -4502.89616 -4846.38496 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Iteration 3661( 7) --------------------------------------- +--------------------------------------- Iteration 3661( 8) --------------------------------------- +--------------------------------------- Iteration 3661( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4958.24454 -4557.78504 -4799.24337 183.67187 380.10603 75.41408 + Hartree 3031.57361 3286.72669 3089.69976 101.75784 161.36917 -45.92779 + E(xc) -1795.19501 -1795.62462 -1795.44969 -0.40868 -0.12262 -0.00219 + Local -3803.30177 -4449.06387 -4026.86487 -283.48035 -520.61511 -19.55293 + n-local -422.07777 -408.57437 -414.14039 7.44221 13.52319 8.82569 + augment 215.60196 213.77156 215.21347 -0.25528 -2.15289 -1.12256 + Kinetic 7189.81548 7164.32084 7187.37559 2.53124 -34.41301 -20.28872 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.55938560 eV + + energy without entropy= -554.55938560 energy(sigma->0) = -554.55938560 +--------------------------------------- Iteration 3662( 1) --------------------------------------- +--------------------------------------- Iteration 3662( 2) --------------------------------------- +--------------------------------------- Iteration 3662( 3) --------------------------------------- +--------------------------------------- Iteration 3662( 4) --------------------------------------- +--------------------------------------- Iteration 3662( 5) --------------------------------------- +--------------------------------------- Iteration 3662( 6) --------------------------------------- +--------------------------------------- Iteration 3662( 7) --------------------------------------- +--------------------------------------- Iteration 3662( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3663( 3) --------------------------------------- +--------------------------------------- Iteration 3663( 4) --------------------------------------- +--------------------------------------- Iteration 3663( 5) --------------------------------------- +--------------------------------------- Iteration 3663( 6) --------------------------------------- +--------------------------------------- Iteration 3663( 7) --------------------------------------- +--------------------------------------- Iteration 3663( 8) --------------------------------------- +--------------------------------------- Iteration 3663( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.45237 -4612.61146 -4741.46920 151.45300 351.26287 53.43135 + Hartree 3021.31471 3260.51193 3123.22221 102.93316 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--------------------------------------- +--------------------------------------- Iteration 3664( 6) --------------------------------------- +--------------------------------------- Iteration 3664( 7) --------------------------------------- +--------------------------------------- Iteration 3664( 8) --------------------------------------- +--------------------------------------- Iteration 3664( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.67314 -4634.84822 -4713.81045 137.57375 330.94093 35.27154 + Hartree 3014.51158 3247.35181 3139.14463 104.55226 161.78130 -48.81512 + E(xc) -1794.82190 -1795.25663 -1795.14027 -0.33941 0.01772 0.16416 + Local -3770.46795 -4336.30322 -4156.69310 -247.52157 -479.50188 19.49850 + n-local -423.33778 -411.41442 -412.78168 4.03975 9.52454 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--------------------------------------- +--------------------------------------- Iteration 3665( 8) --------------------------------------- +--------------------------------------- Iteration 3665( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.36566 -4651.07083 -4689.66454 125.49290 310.36324 15.15064 + Hartree 3007.61120 3236.58649 3152.69456 106.18243 163.71312 -50.68762 + E(xc) -1794.58794 -1795.07240 -1794.93710 -0.31891 0.07474 0.22783 + Local -3751.99847 -4310.00480 -4192.69308 -239.22172 -464.13877 39.73874 + n-local -424.24174 -412.04463 -412.39510 2.95545 7.72904 4.00470 + augment 215.70853 214.13055 214.81461 0.49429 -1.59496 -0.94691 + Kinetic 7187.74572 7167.04760 7178.98204 13.87782 -27.21627 -18.28736 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -555.24219550 eV + + energy without entropy= -555.24219550 energy(sigma->0) = -555.24219550 +--------------------------------------- Iteration 3666( 1) --------------------------------------- +--------------------------------------- Iteration 3666( 2) --------------------------------------- +--------------------------------------- Iteration 3666( 3) --------------------------------------- +--------------------------------------- Iteration 3666( 4) --------------------------------------- +--------------------------------------- Iteration 3666( 5) --------------------------------------- +--------------------------------------- Iteration 3666( 6) --------------------------------------- +--------------------------------------- Iteration 3666( 7) --------------------------------------- +--------------------------------------- Iteration 3666( 8) --------------------------------------- +--------------------------------------- Iteration 3666( 9) --------------------------------------- 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3667( 2) --------------------------------------- +--------------------------------------- Iteration 3667( 3) --------------------------------------- +--------------------------------------- Iteration 3667( 4) --------------------------------------- +--------------------------------------- Iteration 3667( 5) --------------------------------------- +--------------------------------------- Iteration 3667( 6) --------------------------------------- +--------------------------------------- Iteration 3667( 7) --------------------------------------- +--------------------------------------- Iteration 3667( 8) --------------------------------------- +--------------------------------------- Iteration 3667( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.20629 -4662.90725 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Iteration 3669( 6) --------------------------------------- +--------------------------------------- Iteration 3669( 7) --------------------------------------- +--------------------------------------- Iteration 3669( 8) --------------------------------------- +--------------------------------------- Iteration 3669( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.88858 -4653.40682 -4640.87376 97.53027 260.93305 -46.63289 + Hartree 2984.02514 3234.54417 3174.72442 104.41941 172.15099 -52.28424 + E(xc) -1794.20010 -1794.95159 -1794.55836 -0.25641 0.16837 0.40978 + Local -3681.45328 -4306.68233 -4258.84386 -213.07614 -430.96156 97.42020 + n-local -424.85198 -408.35631 -410.28097 1.08598 3.69815 -0.56046 + augment 215.36290 213.79623 213.87595 0.83263 -1.10417 -0.77461 + 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1) --------------------------------------- +--------------------------------------- Iteration 3671( 2) --------------------------------------- +--------------------------------------- Iteration 3671( 3) --------------------------------------- +--------------------------------------- Iteration 3671( 4) --------------------------------------- +--------------------------------------- Iteration 3671( 5) --------------------------------------- +--------------------------------------- Iteration 3671( 6) --------------------------------------- +--------------------------------------- Iteration 3671( 7) --------------------------------------- +--------------------------------------- Iteration 3671( 8) --------------------------------------- +--------------------------------------- Iteration 3671( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3672( 3) --------------------------------------- +--------------------------------------- Iteration 3672( 4) --------------------------------------- +--------------------------------------- Iteration 3672( 5) --------------------------------------- +--------------------------------------- Iteration 3672( 6) --------------------------------------- +--------------------------------------- Iteration 3672( 7) --------------------------------------- +--------------------------------------- Iteration 3672( 8) --------------------------------------- +--------------------------------------- Iteration 3672( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.76311 -4627.10726 -4651.77798 108.01939 262.92910 -42.81128 + Hartree 2963.40266 3263.28936 3162.42930 99.53303 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--------------------------------------- +--------------------------------------- Iteration 3673( 6) --------------------------------------- +--------------------------------------- Iteration 3673( 7) --------------------------------------- +--------------------------------------- Iteration 3673( 8) --------------------------------------- +--------------------------------------- Iteration 3673( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.10550 -4615.47795 -4665.09134 119.74777 270.54068 -30.47500 + Hartree 2956.46820 3274.49495 3155.68794 99.79894 157.19904 -40.50840 + E(xc) -1793.87309 -1794.40893 -1794.05441 -0.27561 0.08602 0.37620 + Local -3627.28268 -4387.32880 -4215.31167 -224.98177 -421.28828 69.22311 + n-local -422.97130 -409.33616 -410.36659 2.87030 5.94798 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--------------------------------------- +--------------------------------------- Iteration 3674( 8) --------------------------------------- +--------------------------------------- Iteration 3674( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.74793 -4600.70946 -4682.69448 135.18587 282.35224 -13.74706 + Hartree 2950.73215 3285.55902 3148.75755 101.39083 150.74859 -34.74096 + E(xc) -1793.88518 -1794.28501 -1793.95271 -0.30098 0.04715 0.33673 + Local -3620.72530 -4413.21596 -4192.15673 -239.58427 -423.85592 47.40660 + n-local -421.80405 -409.75150 -411.09483 4.09853 7.40190 0.36875 + augment 215.07509 213.70343 213.74180 0.19562 -1.66113 -0.61051 + Kinetic 7186.29566 7166.31751 7170.56084 9.02126 -29.73197 -12.14509 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3676( 3) --------------------------------------- +--------------------------------------- Iteration 3676( 4) --------------------------------------- +--------------------------------------- Iteration 3676( 5) --------------------------------------- +--------------------------------------- Iteration 3676( 6) --------------------------------------- +--------------------------------------- Iteration 3676( 7) --------------------------------------- +--------------------------------------- Iteration 3676( 8) --------------------------------------- +--------------------------------------- Iteration 3676( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5059.74820 -4562.15076 -4725.79287 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Iteration 3678( 7) --------------------------------------- +--------------------------------------- Iteration 3678( 8) --------------------------------------- +--------------------------------------- Iteration 3678( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.63018 -4521.52791 -4765.29597 213.20265 361.90758 66.72153 + Hartree 2941.62293 3313.16566 3122.23172 115.93411 140.67319 -6.37521 + E(xc) -1794.49519 -1794.53835 -1794.21982 -0.37791 -0.20468 0.21876 + Local -3610.90729 -4514.84657 -4090.07937 -323.26101 -479.28637 -58.23994 + n-local -418.12548 -408.28555 -414.51159 8.54714 15.37659 3.50770 + augment 214.99901 213.40137 214.24838 -0.54440 -2.71202 -0.59159 + Kinetic 7188.83087 7161.02544 7178.43970 -2.51656 -44.07890 -11.21409 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3680( 2) --------------------------------------- +--------------------------------------- Iteration 3680( 3) --------------------------------------- +--------------------------------------- Iteration 3680( 4) --------------------------------------- +--------------------------------------- Iteration 3680( 5) --------------------------------------- +--------------------------------------- Iteration 3680( 6) --------------------------------------- +--------------------------------------- Iteration 3680( 7) --------------------------------------- +--------------------------------------- Iteration 3680( 8) --------------------------------------- +--------------------------------------- Iteration 3680( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3685( 1) --------------------------------------- +--------------------------------------- Iteration 3685( 2) --------------------------------------- +--------------------------------------- Iteration 3685( 3) --------------------------------------- +--------------------------------------- Iteration 3685( 4) --------------------------------------- +--------------------------------------- Iteration 3685( 5) --------------------------------------- +--------------------------------------- Iteration 3685( 6) --------------------------------------- +--------------------------------------- Iteration 3685( 7) --------------------------------------- +--------------------------------------- Iteration 3685( 8) --------------------------------------- +--------------------------------------- Iteration 3685( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 3688( 8) --------------------------------------- +--------------------------------------- Iteration 3688( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.00040 -4448.44375 -4711.79039 197.19118 215.61461 37.27406 + Hartree 2966.75913 3389.45734 3071.11589 93.50477 117.09735 -38.40360 + E(xc) -1795.33410 -1795.51719 -1796.16726 -0.28130 -0.01807 0.22543 + Local -3571.75929 -4669.26294 -4077.94498 -284.62480 -324.59937 4.14246 + n-local -429.11247 -412.59650 -401.62853 7.75004 6.28638 2.68955 + augment 216.22883 214.07181 213.83985 -0.51208 -1.61951 -0.37643 + Kinetic 7202.66715 7168.09192 7175.03862 -3.77108 -30.64056 -7.73657 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 3690( 3) --------------------------------------- +--------------------------------------- Iteration 3690( 4) --------------------------------------- +--------------------------------------- Iteration 3690( 5) --------------------------------------- +--------------------------------------- Iteration 3690( 6) --------------------------------------- +--------------------------------------- Iteration 3690( 7) --------------------------------------- +--------------------------------------- Iteration 3690( 8) --------------------------------------- +--------------------------------------- Iteration 3690( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.02566 -4437.78753 -4751.95533 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+--------------------------------------- Iteration 3691( 5) --------------------------------------- +--------------------------------------- Iteration 3691( 6) --------------------------------------- +--------------------------------------- Iteration 3691( 7) --------------------------------------- +--------------------------------------- Iteration 3691( 8) --------------------------------------- +--------------------------------------- Iteration 3691( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.88130 -4428.54023 -4783.75243 143.34699 137.79786 -13.46052 + Hartree 3001.53845 3409.20550 3044.97075 86.04152 94.99093 -51.31200 + E(xc) -1795.96283 -1795.93049 -1796.38321 -0.07930 0.11918 0.24222 + Local -3681.71382 -4709.55077 -3984.27637 -229.28000 -231.73966 62.68846 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--------------------------------------- +--------------------------------------- Iteration 3692( 8) --------------------------------------- +--------------------------------------- Iteration 3692( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.63254 -4415.88423 -4818.21799 133.34993 130.02527 -28.13064 + Hartree 3012.54190 3407.31207 3038.89236 84.70592 93.80147 -51.63358 + E(xc) -1796.13715 -1796.09305 -1796.36576 -0.04750 0.15265 0.25111 + Local -3717.72815 -4718.34278 -3947.10515 -219.11877 -223.82534 75.53651 + n-local -422.34324 -410.13297 -407.92028 2.56527 1.01431 0.02656 + augment 215.91093 213.78948 214.06488 -0.10755 -1.01978 -0.06363 + Kinetic 7204.85528 7168.76272 7179.59417 0.65111 -23.49583 -1.50524 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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energy without entropy= -554.77962514 energy(sigma->0) = -554.77962514 +--------------------------------------- Iteration 3693( 1) --------------------------------------- +--------------------------------------- Iteration 3693( 2) --------------------------------------- +--------------------------------------- Iteration 3693( 3) --------------------------------------- +--------------------------------------- Iteration 3693( 4) --------------------------------------- +--------------------------------------- Iteration 3693( 5) --------------------------------------- +--------------------------------------- Iteration 3693( 6) --------------------------------------- +--------------------------------------- Iteration 3693( 7) --------------------------------------- +--------------------------------------- Iteration 3693( 8) --------------------------------------- +--------------------------------------- Iteration 3693( 9) --------------------------------------- + FORCE on cell =-STRESS in 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.89560770 eV + + energy without entropy= -554.89560770 energy(sigma->0) = -554.89560770 +--------------------------------------- Iteration 3696( 1) --------------------------------------- +--------------------------------------- Iteration 3696( 2) --------------------------------------- +--------------------------------------- Iteration 3696( 3) --------------------------------------- +--------------------------------------- Iteration 3696( 4) --------------------------------------- +--------------------------------------- Iteration 3696( 5) --------------------------------------- +--------------------------------------- Iteration 3696( 6) --------------------------------------- +--------------------------------------- Iteration 3696( 7) --------------------------------------- +--------------------------------------- Iteration 3696( 8) --------------------------------------- +--------------------------------------- Iteration 3696( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.91004 -4346.25999 -4919.84490 132.31696 207.79120 -77.26901 + Hartree 3051.36013 3383.90243 3024.21193 82.66188 124.12236 -50.17479 + E(xc) -1796.72550 -1797.14192 -1796.76571 -0.08492 0.09046 0.23598 + Local -3801.72446 -4751.97253 -3840.65156 -216.70146 -327.18676 116.89636 + n-local -422.87389 -400.31518 -414.01438 2.82632 3.82803 -2.46011 + augment 216.15740 213.01175 214.65261 -0.13057 -1.25198 0.36540 + Kinetic 7210.87816 7162.19172 7188.45866 -0.04629 -26.23445 4.81466 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3698( 3) --------------------------------------- +--------------------------------------- Iteration 3698( 4) --------------------------------------- +--------------------------------------- Iteration 3698( 5) --------------------------------------- +--------------------------------------- Iteration 3698( 6) --------------------------------------- +--------------------------------------- Iteration 3698( 7) --------------------------------------- +--------------------------------------- Iteration 3698( 8) --------------------------------------- +--------------------------------------- Iteration 3698( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.10634 -4322.43906 -4933.90763 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Iteration 3700( 7) --------------------------------------- +--------------------------------------- Iteration 3700( 8) --------------------------------------- +--------------------------------------- Iteration 3700( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.14649 -4321.34037 -4920.24277 164.85901 371.88881 -93.68930 + Hartree 3059.94354 3382.92048 3016.33539 81.38498 179.90469 -61.71096 + E(xc) -1796.65266 -1797.18038 -1796.79337 -0.28993 -0.18464 0.11583 + Local -3787.78064 -4772.94200 -3831.32518 -243.60108 -535.18980 146.07386 + n-local -426.41987 -399.02263 -414.18512 6.53989 12.05551 -1.57658 + augment 216.70835 212.89895 214.80705 -0.35074 -1.87561 0.40784 + Kinetic 7215.92564 7158.38267 7186.30817 -2.73740 -31.86047 5.11355 + Fock 0.00000 0.00000 0.00000 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3702( 2) --------------------------------------- +--------------------------------------- Iteration 3702( 3) --------------------------------------- +--------------------------------------- Iteration 3702( 4) --------------------------------------- +--------------------------------------- Iteration 3702( 5) --------------------------------------- +--------------------------------------- Iteration 3702( 6) --------------------------------------- +--------------------------------------- Iteration 3702( 7) --------------------------------------- +--------------------------------------- Iteration 3702( 8) --------------------------------------- +--------------------------------------- Iteration 3702( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.28280 -4346.21390 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--------------------------------------- +--------------------------------------- Iteration 3703( 5) --------------------------------------- +--------------------------------------- Iteration 3703( 6) --------------------------------------- +--------------------------------------- Iteration 3703( 7) --------------------------------------- +--------------------------------------- Iteration 3703( 8) --------------------------------------- +--------------------------------------- Iteration 3703( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.94953 -4366.48818 -4851.87046 157.95402 426.07068 -59.08314 + Hartree 3040.59103 3377.72691 3030.55510 79.00847 196.76960 -68.40158 + E(xc) -1796.29783 -1796.66688 -1796.61290 -0.30659 -0.25447 -0.05334 + Local -3730.23219 -4727.84290 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Iteration 3704( 6) --------------------------------------- +--------------------------------------- Iteration 3704( 7) --------------------------------------- +--------------------------------------- Iteration 3704( 8) --------------------------------------- +--------------------------------------- Iteration 3704( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5069.39726 -4390.41137 -4823.83343 145.51743 422.41475 -40.17394 + Hartree 3029.99584 3369.33144 3039.96506 77.09680 196.11636 -68.25502 + E(xc) -1796.14230 -1796.48825 -1796.53300 -0.27249 -0.23227 -0.12144 + Local -3704.84295 -4697.36838 -3941.00584 -221.09177 -598.70724 107.34007 + n-local -428.28980 -403.42543 -408.32250 5.67653 14.21066 3.91755 + augment 216.92913 213.08106 214.15201 -0.29973 -2.02457 -0.06639 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.52342929 eV + + energy without entropy= -554.52342929 energy(sigma->0) = -554.52342929 +--------------------------------------- Iteration 3705( 1) --------------------------------------- +--------------------------------------- Iteration 3705( 2) --------------------------------------- +--------------------------------------- Iteration 3705( 3) --------------------------------------- +--------------------------------------- Iteration 3705( 4) --------------------------------------- +--------------------------------------- Iteration 3705( 5) --------------------------------------- +--------------------------------------- Iteration 3705( 6) --------------------------------------- +--------------------------------------- Iteration 3705( 7) --------------------------------------- +--------------------------------------- Iteration 3705( 8) 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+--------------------------------------- Iteration 3706( 1) --------------------------------------- +--------------------------------------- Iteration 3706( 2) --------------------------------------- +--------------------------------------- Iteration 3706( 3) --------------------------------------- +--------------------------------------- Iteration 3706( 4) --------------------------------------- +--------------------------------------- Iteration 3706( 5) --------------------------------------- +--------------------------------------- Iteration 3706( 6) --------------------------------------- +--------------------------------------- Iteration 3706( 7) --------------------------------------- +--------------------------------------- Iteration 3706( 8) --------------------------------------- +--------------------------------------- Iteration 3706( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3707( 3) --------------------------------------- +--------------------------------------- Iteration 3707( 4) --------------------------------------- +--------------------------------------- Iteration 3707( 5) --------------------------------------- +--------------------------------------- Iteration 3707( 6) --------------------------------------- +--------------------------------------- Iteration 3707( 7) --------------------------------------- +--------------------------------------- Iteration 3707( 8) --------------------------------------- +--------------------------------------- Iteration 3707( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.89156 -4473.21543 -4762.12829 101.91819 364.06178 21.41168 + Hartree 2986.76216 3321.54626 3074.14927 69.76596 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.82610737 eV + + energy without entropy= -554.82610737 energy(sigma->0) = -554.82610737 +--------------------------------------- Iteration 3709( 1) --------------------------------------- +--------------------------------------- Iteration 3709( 2) --------------------------------------- +--------------------------------------- Iteration 3709( 3) --------------------------------------- +--------------------------------------- Iteration 3709( 4) --------------------------------------- +--------------------------------------- Iteration 3709( 5) --------------------------------------- +--------------------------------------- Iteration 3709( 6) --------------------------------------- +--------------------------------------- Iteration 3709( 7) --------------------------------------- +--------------------------------------- Iteration 3709( 8) --------------------------------------- +--------------------------------------- Iteration 3709( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5119.05631 -4527.71681 -4747.62862 87.71123 311.88525 53.79441 + Hartree 2954.67371 3283.57826 3095.06383 66.51639 177.47031 -43.37933 + E(xc) -1794.92746 -1795.10373 -1795.09627 -0.20549 0.10868 -0.26109 + Local -3576.75729 -4478.69577 -4071.53465 -157.51413 -481.23899 -2.11543 + n-local -426.14089 -406.68275 -409.12978 2.74922 5.74359 9.17222 + augment 216.35560 213.03856 213.84552 0.00492 -1.30506 -0.69899 + Kinetic 7208.99378 7156.90834 7170.92784 3.20705 -24.16373 -9.59925 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 3711( 3) --------------------------------------- +--------------------------------------- Iteration 3711( 4) --------------------------------------- +--------------------------------------- Iteration 3711( 5) --------------------------------------- +--------------------------------------- Iteration 3711( 6) --------------------------------------- +--------------------------------------- Iteration 3711( 7) --------------------------------------- +--------------------------------------- Iteration 3711( 8) --------------------------------------- +--------------------------------------- Iteration 3711( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5121.06274 -4567.26282 -4745.80083 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7) --------------------------------------- +--------------------------------------- Iteration 3713( 8) --------------------------------------- +--------------------------------------- Iteration 3713( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5129.61358 -4576.21948 -4751.71108 113.44297 247.62668 78.35775 + Hartree 2909.81629 3250.35370 3110.47659 66.26699 164.90485 -0.35258 + E(xc) -1794.50519 -1794.40288 -1794.37848 -0.34410 0.17335 -0.02568 + Local -3514.67893 -4397.51758 -4088.95749 -179.42125 -409.47768 -73.20591 + n-local -420.95865 -407.64168 -411.23275 5.61115 2.65206 5.86504 + augment 215.50463 212.81560 213.98274 -0.13831 -0.97621 -0.69122 + Kinetic 7199.60259 7154.17454 7175.52793 2.06021 -19.19564 -10.18208 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.06797 -4566.92690 -4758.62503 127.48682 243.76157 77.98412 + Hartree 2903.40347 3253.41351 3108.08110 67.68752 162.89862 9.39021 + E(xc) -1794.45355 -1794.39668 -1794.37052 -0.38765 0.16648 0.03251 + Local -3499.59751 -4408.76077 -4080.77888 -193.34058 -403.61647 -84.20813 + n-local -421.38981 -407.13799 -411.37579 6.60785 2.73793 4.73523 + augment 215.45075 212.73685 214.05266 -0.22013 -1.00012 -0.61596 + Kinetic 7198.55270 7153.42115 7177.19351 1.12746 -19.29188 -9.32217 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.67089 -0.87801 10.94985 8.96129 -14.34388 -2.00419 + in kB 36.55516 -1.55271 19.36412 15.84748 -25.36624 -3.54428 + external pressure = 18.12 kB 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--------------------------------------- +--------------------------------------- Iteration 3715( 3) --------------------------------------- +--------------------------------------- Iteration 3715( 4) --------------------------------------- +--------------------------------------- Iteration 3715( 5) --------------------------------------- +--------------------------------------- Iteration 3715( 6) --------------------------------------- +--------------------------------------- Iteration 3715( 7) --------------------------------------- +--------------------------------------- Iteration 3715( 8) --------------------------------------- +--------------------------------------- Iteration 3715( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.96508 -4550.06279 -4768.78737 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7) --------------------------------------- +--------------------------------------- Iteration 3717( 8) --------------------------------------- +--------------------------------------- Iteration 3717( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5163.78788 -4507.18448 -4797.76738 174.83059 267.72230 71.19766 + Hartree 2893.03608 3273.23277 3094.96402 79.53757 162.46417 26.16689 + E(xc) -1794.41606 -1794.63902 -1794.52705 -0.48274 0.10668 0.16735 + Local -3464.67525 -4483.12423 -4031.82642 -249.08863 -423.60992 -98.46810 + n-local -424.20629 -403.51027 -412.42270 9.27317 4.96101 1.92241 + augment 215.63567 212.54065 214.40184 -0.45546 -1.33452 -0.33627 + Kinetic 7198.33322 7150.68521 7181.90074 -1.52856 -23.51701 -6.23585 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3719( 3) --------------------------------------- +--------------------------------------- Iteration 3719( 4) --------------------------------------- +--------------------------------------- Iteration 3719( 5) --------------------------------------- +--------------------------------------- Iteration 3719( 6) --------------------------------------- +--------------------------------------- Iteration 3719( 7) --------------------------------------- +--------------------------------------- Iteration 3719( 8) --------------------------------------- +--------------------------------------- Iteration 3719( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.44908 -4476.09899 -4828.31292 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Iteration 3721( 7) --------------------------------------- +--------------------------------------- Iteration 3721( 8) --------------------------------------- +--------------------------------------- Iteration 3721( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.88942 -4470.68470 -4842.61091 237.06299 365.08183 85.96597 + Hartree 2896.49646 3264.96497 3097.15046 121.13224 174.41130 27.65778 + E(xc) -1794.81976 -1795.16668 -1794.83145 -0.48208 -0.10060 0.17588 + Local -3475.12186 -4507.10656 -3993.23343 -352.46664 -520.77181 -114.82546 + n-local -425.54140 -402.25007 -417.44668 10.17206 11.78186 2.69660 + augment 215.97952 212.70655 215.00910 -0.52745 -2.10930 -0.33138 + Kinetic 7199.97694 7149.86354 7185.93380 -1.32762 -34.95782 -6.45463 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.76586508 eV + + energy without entropy= -554.76586508 energy(sigma->0) = -554.76586508 +--------------------------------------- Iteration 3722( 1) --------------------------------------- +--------------------------------------- Iteration 3722( 2) --------------------------------------- +--------------------------------------- Iteration 3722( 3) --------------------------------------- +--------------------------------------- Iteration 3722( 4) --------------------------------------- +--------------------------------------- Iteration 3722( 5) --------------------------------------- +--------------------------------------- Iteration 3722( 6) --------------------------------------- +--------------------------------------- Iteration 3722( 7) --------------------------------------- +--------------------------------------- Iteration 3722( 8) --------------------------------------- +--------------------------------------- Iteration 3722( 9) 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Iteration 3724( 4) --------------------------------------- +--------------------------------------- Iteration 3724( 5) --------------------------------------- +--------------------------------------- Iteration 3724( 6) --------------------------------------- +--------------------------------------- Iteration 3724( 7) --------------------------------------- +--------------------------------------- Iteration 3724( 8) --------------------------------------- +--------------------------------------- Iteration 3724( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5148.57028 -4500.60889 -4807.97624 274.17088 417.35883 144.51686 + Hartree 2912.13074 3226.32413 3126.57253 162.92768 182.34749 34.76373 + E(xc) -1795.68987 -1796.23089 -1795.67596 -0.35556 -0.20125 0.05399 + Local 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----------------------------------------------------------------------------------- + total drift: -0.232459 0.078694 -0.165169 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.32857142 eV + + energy without entropy= -554.32857142 energy(sigma->0) = -554.32857142 +--------------------------------------- Iteration 3725( 1) --------------------------------------- +--------------------------------------- Iteration 3725( 2) --------------------------------------- +--------------------------------------- Iteration 3725( 3) --------------------------------------- +--------------------------------------- Iteration 3725( 4) --------------------------------------- +--------------------------------------- Iteration 3725( 5) --------------------------------------- +--------------------------------------- Iteration 3725( 6) --------------------------------------- +--------------------------------------- Iteration 3725( 7) --------------------------------------- +--------------------------------------- Iteration 3725( 8) --------------------------------------- +--------------------------------------- Iteration 3725( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5149.41735 -4517.98920 -4781.80195 282.59341 419.20835 170.44365 + Hartree 2918.52624 3214.51597 3137.81050 173.74127 183.48540 40.57096 + E(xc) -1796.01499 -1796.62143 -1796.02875 -0.31197 -0.18093 0.02014 + Local -3508.05200 -4407.97300 -4092.66551 -453.75659 -576.85189 -204.30507 + n-local -425.34426 -398.54121 -414.55697 7.98539 14.46055 8.38621 + augment 216.00418 212.86542 214.79392 -0.41338 -2.40837 -0.90263 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.96475103 eV + + energy without entropy= -553.96475103 energy(sigma->0) = -553.96475103 +--------------------------------------- Iteration 3726( 1) --------------------------------------- +--------------------------------------- Iteration 3726( 2) --------------------------------------- +--------------------------------------- Iteration 3726( 3) --------------------------------------- +--------------------------------------- Iteration 3726( 4) --------------------------------------- +--------------------------------------- Iteration 3726( 5) --------------------------------------- +--------------------------------------- Iteration 3726( 6) --------------------------------------- +--------------------------------------- Iteration 3726( 7) --------------------------------------- +--------------------------------------- Iteration 3726( 8) --------------------------------------- +--------------------------------------- Iteration 3726( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.75231 -4539.34355 -4750.08575 288.17293 412.33558 196.89902 + Hartree 2924.73319 3205.40222 3147.30683 181.39258 183.60251 47.77647 + E(xc) -1796.28149 -1796.92538 -1796.34458 -0.27873 -0.13117 -0.01332 + Local -3512.91933 -4378.63896 -4131.66007 -467.71513 -571.06220 -235.71232 + n-local -425.43899 -398.59402 -412.33047 7.51069 13.52916 9.62435 + augment 216.00118 212.98575 214.60313 -0.39654 -2.31866 -1.05325 + Kinetic 7206.51636 7163.58293 7187.34931 1.60141 -39.84355 -16.38605 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.63143 25.24180 15.61121 10.28720 -3.88834 1.13491 + in kB 31.18007 44.63851 27.60744 18.19226 -6.87627 2.00701 + external pressure = 34.48 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.472579 2.544264 0.449449 + 4.66813 4.93518 3.05020 -0.663171 0.038030 -0.402735 + -4.82109 8.48472 6.87747 -0.677650 -1.706255 -4.087444 + -0.30092 1.70372 2.90470 0.957622 -1.775839 1.608602 + 2.60070 2.43707 9.68711 0.415183 -0.900559 0.697594 + -3.32892 7.93778 9.33721 -0.972835 1.875156 -0.531557 + 7.42518 0.21420 4.78967 0.100011 0.577010 1.461767 + 3.09079 3.97066 5.26980 -1.275253 -0.971667 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0.776280 0.928154 -0.930021 + 7.34282 4.02301 8.25072 -0.687175 -1.083105 1.280302 + 5.60900 1.69992 3.50101 -0.546982 0.428502 -1.264860 + 7.89873 0.05321 10.31012 -0.948245 -0.696038 -0.795282 + 5.99792 0.61959 5.59367 1.166980 -0.018402 0.711939 + 1.89784 3.26158 0.22731 0.194614 -3.734257 -1.337212 + 4.77971 4.97861 8.26103 -0.022311 0.216883 0.048974 + 0.72231 7.94671 8.64747 1.290451 -0.641685 0.608645 + 1.61109 3.37951 5.64044 -1.184468 -0.723511 0.440293 + 4.40869 1.40194 1.06850 -0.536224 1.702345 -1.245337 + ----------------------------------------------------------------------------------- + total drift: -0.253889 -0.279806 -0.167281 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.73758190 eV + + energy without entropy= -553.73758190 energy(sigma->0) = -553.73758190 +--------------------------------------- Iteration 3727( 1) --------------------------------------- +--------------------------------------- Iteration 3727( 2) --------------------------------------- +--------------------------------------- Iteration 3727( 3) --------------------------------------- +--------------------------------------- Iteration 3727( 4) --------------------------------------- +--------------------------------------- Iteration 3727( 5) --------------------------------------- +--------------------------------------- Iteration 3727( 6) --------------------------------------- +--------------------------------------- Iteration 3727( 7) --------------------------------------- +--------------------------------------- Iteration 3727( 8) --------------------------------------- +--------------------------------------- Iteration 3727( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3729( 5) --------------------------------------- +--------------------------------------- Iteration 3729( 6) --------------------------------------- +--------------------------------------- Iteration 3729( 7) --------------------------------------- +--------------------------------------- Iteration 3729( 8) --------------------------------------- +--------------------------------------- Iteration 3729( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5152.10664 -4622.19461 -4643.89961 286.28413 350.58424 254.83799 + Hartree 2943.90236 3198.99212 3156.98774 187.18219 175.50072 69.99747 + E(xc) -1796.68449 -1797.17735 -1797.00094 -0.22041 0.11797 -0.11814 + Local -3533.54822 -4298.89738 -4236.25216 -473.57451 -509.53578 -310.86125 + n-local -426.29115 -404.66159 -404.57744 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--------------------------------------- +--------------------------------------- Iteration 3730( 8) --------------------------------------- +--------------------------------------- Iteration 3730( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.06074 -4649.36143 -4615.57692 280.90586 324.03141 257.50398 + Hartree 2952.46368 3203.24904 3154.37448 186.13676 169.98466 74.17092 + E(xc) -1796.80626 -1797.17712 -1797.19176 -0.19571 0.18871 -0.12993 + Local -3550.97925 -4280.25710 -4257.88977 -468.05146 -480.77419 -317.58005 + n-local -425.75242 -407.28936 -401.83041 5.90102 5.54863 13.04722 + augment 216.01049 213.99444 213.59020 -0.23380 -1.53023 -1.45683 + Kinetic 7209.20614 7178.31986 7177.12848 3.70052 -30.84119 -20.11191 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3732( 3) --------------------------------------- +--------------------------------------- Iteration 3732( 4) --------------------------------------- +--------------------------------------- Iteration 3732( 5) --------------------------------------- +--------------------------------------- Iteration 3732( 6) --------------------------------------- +--------------------------------------- Iteration 3732( 7) --------------------------------------- +--------------------------------------- Iteration 3732( 8) --------------------------------------- +--------------------------------------- Iteration 3732( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5106.00352 -4686.34921 -4589.26883 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Iteration 3734( 7) --------------------------------------- +--------------------------------------- Iteration 3734( 8) --------------------------------------- +--------------------------------------- Iteration 3734( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.11307 -4689.11070 -4611.77284 268.40445 263.75811 150.90717 + Hartree 2998.39512 3230.51146 3135.55837 186.13502 152.30286 52.18165 + E(xc) -1797.39456 -1797.40057 -1797.59808 -0.08483 0.17700 0.10538 + Local -3684.82076 -4276.65572 -4238.19997 -458.41183 -409.64434 -199.53603 + n-local -421.32228 -412.62878 -400.47302 3.73008 3.76900 6.39499 + augment 215.84637 214.70221 213.21754 -0.02953 -1.14268 -0.93299 + Kinetic 7209.38501 7188.78773 7172.13625 4.37799 -24.10938 -11.90579 + Fock 0.00000 0.00000 0.00000 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3736( 2) --------------------------------------- +--------------------------------------- Iteration 3736( 3) --------------------------------------- +--------------------------------------- Iteration 3736( 4) --------------------------------------- +--------------------------------------- Iteration 3736( 5) --------------------------------------- +--------------------------------------- Iteration 3736( 6) --------------------------------------- +--------------------------------------- Iteration 3736( 7) --------------------------------------- +--------------------------------------- Iteration 3736( 8) --------------------------------------- +--------------------------------------- Iteration 3736( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.77082 -4656.97760 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Iteration 3738( 7) --------------------------------------- +--------------------------------------- Iteration 3738( 8) --------------------------------------- +--------------------------------------- Iteration 3738( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.35274 -4602.53353 -4750.48076 319.73282 306.81719 -16.55463 + Hartree 3039.69145 3258.85368 3115.40254 198.12764 172.01449 -21.24581 + E(xc) -1797.69493 -1797.82082 -1797.37672 -0.16902 0.06631 0.26913 + Local -3825.38136 -4383.47040 -4092.34803 -516.39866 -470.51920 30.25671 + n-local -418.09483 -408.47468 -412.50988 6.84675 6.51335 -0.73678 + augment 215.83016 214.63020 214.41482 -0.31174 -1.39566 0.00773 + Kinetic 7206.94707 7184.16872 7180.39402 0.10142 -26.07663 0.87367 + Fock 0.00000 0.00000 0.00000 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Iteration 3741( 4) --------------------------------------- +--------------------------------------- Iteration 3741( 5) --------------------------------------- +--------------------------------------- Iteration 3741( 6) --------------------------------------- +--------------------------------------- Iteration 3741( 7) --------------------------------------- +--------------------------------------- Iteration 3741( 8) --------------------------------------- +--------------------------------------- Iteration 3741( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.70402 -4522.99346 -4833.57285 376.25918 365.85521 -70.48824 + Hartree 3056.38616 3279.52638 3097.60519 209.64229 195.20815 -59.94593 + E(xc) -1797.42618 -1797.88037 -1797.11335 -0.31712 0.07151 0.18061 + Local 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Iteration 3742( 6) --------------------------------------- +--------------------------------------- Iteration 3742( 7) --------------------------------------- +--------------------------------------- Iteration 3742( 8) --------------------------------------- +--------------------------------------- Iteration 3742( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.19092 -4507.83876 -4847.39559 385.56758 385.35513 -73.46780 + Hartree 3060.93253 3283.95039 3090.12199 212.95083 201.04248 -65.20620 + E(xc) -1797.23106 -1797.80229 -1797.02194 -0.33227 0.08093 0.14130 + Local -3872.19030 -4493.24115 -3979.48213 -589.11599 -571.08416 130.53416 + n-local -419.75405 -402.36379 -417.85358 11.16712 9.21419 -0.39935 + augment 215.81729 213.96254 215.08673 -0.70388 -1.84366 0.35118 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72959540 eV + + energy without entropy= -554.72959540 energy(sigma->0) = -554.72959540 +--------------------------------------- Iteration 3743( 1) --------------------------------------- +--------------------------------------- Iteration 3743( 2) --------------------------------------- +--------------------------------------- Iteration 3743( 3) --------------------------------------- +--------------------------------------- Iteration 3743( 4) --------------------------------------- +--------------------------------------- Iteration 3743( 5) --------------------------------------- +--------------------------------------- Iteration 3743( 6) --------------------------------------- +--------------------------------------- Iteration 3743( 7) --------------------------------------- +--------------------------------------- Iteration 3743( 8) --------------------------------------- +--------------------------------------- Iteration 3743( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.44337 -4502.32297 -4855.18066 387.02397 403.47789 -70.83230 + Hartree 3065.81737 3286.05960 3081.67016 215.29954 205.38643 -67.12356 + E(xc) -1796.97620 -1797.63486 -1796.88913 -0.32432 0.08799 0.10433 + Local -3878.55247 -4500.09739 -3963.34002 -592.82924 -591.55607 130.48214 + n-local -420.69492 -401.75982 -417.06026 11.03514 9.92584 0.17236 + augment 215.80039 213.82379 215.04119 -0.71123 -1.96352 0.34500 + Kinetic 7204.17320 7172.10784 7188.96730 -4.66993 -34.60560 6.49494 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 3745( 3) --------------------------------------- +--------------------------------------- Iteration 3745( 4) --------------------------------------- +--------------------------------------- Iteration 3745( 5) --------------------------------------- +--------------------------------------- Iteration 3745( 6) --------------------------------------- +--------------------------------------- Iteration 3745( 7) --------------------------------------- +--------------------------------------- Iteration 3745( 8) --------------------------------------- +--------------------------------------- Iteration 3745( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.28796 -4523.16807 -4855.72086 366.69653 432.38090 -52.60684 + Hartree 3076.97379 3282.18534 3064.12527 216.40372 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.36229 -4604.95700 -4826.58228 313.34202 443.22732 -5.27602 + Hartree 3093.76111 3262.03675 3047.76262 213.90792 201.55358 -44.74543 + E(xc) -1795.25970 -1795.73288 -1795.57479 -0.03577 -0.03769 0.00851 + Local -3944.25585 -4381.65000 -3950.24535 -526.24166 -621.23477 47.38816 + n-local -422.62506 -409.03580 -411.52213 4.36766 13.42429 3.27595 + augment 215.65907 213.69954 214.32439 -0.36589 -2.27335 -0.01124 + Kinetic 7198.80937 7166.04327 7178.54861 -1.89766 -37.86871 0.94341 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.49947 7.17669 13.48388 3.07662 -3.20932 1.58335 + in kB 32.71513 12.69152 23.84539 5.44081 -5.67548 2.80005 + external pressure = 23.08 kB Pullay 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--------------------------------------- +--------------------------------------- Iteration 3749( 3) --------------------------------------- +--------------------------------------- Iteration 3749( 4) --------------------------------------- +--------------------------------------- Iteration 3749( 5) --------------------------------------- +--------------------------------------- Iteration 3749( 6) --------------------------------------- +--------------------------------------- Iteration 3749( 7) --------------------------------------- +--------------------------------------- Iteration 3749( 8) --------------------------------------- +--------------------------------------- Iteration 3749( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4876.42587 -4632.02028 -4813.62773 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--------------------------------------- +--------------------------------------- Iteration 3753( 3) --------------------------------------- +--------------------------------------- Iteration 3753( 4) --------------------------------------- +--------------------------------------- Iteration 3753( 5) --------------------------------------- +--------------------------------------- Iteration 3753( 6) --------------------------------------- +--------------------------------------- Iteration 3753( 7) --------------------------------------- +--------------------------------------- Iteration 3753( 8) --------------------------------------- +--------------------------------------- Iteration 3753( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4850.16553 -4684.73780 -4792.36072 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+--------------------------------------- Iteration 3754( 5) --------------------------------------- +--------------------------------------- Iteration 3754( 6) --------------------------------------- +--------------------------------------- Iteration 3754( 7) --------------------------------------- +--------------------------------------- Iteration 3754( 8) --------------------------------------- +--------------------------------------- Iteration 3754( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.25526 -4681.92747 -4797.86113 364.51915 337.57656 62.41164 + Hartree 3113.46737 3237.63379 3046.50803 224.36450 171.24582 -15.99954 + E(xc) -1795.03058 -1795.32124 -1795.46080 -0.23568 0.05373 0.01256 + Local -4007.84855 -4284.12207 -3972.78985 -580.06572 -496.00922 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Iteration 3755( 7) --------------------------------------- +--------------------------------------- Iteration 3755( 8) --------------------------------------- +--------------------------------------- Iteration 3755( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4835.34402 -4673.25967 -4806.79586 382.69198 319.55099 63.50992 + Hartree 3116.04052 3240.99721 3046.51221 224.71667 168.03272 -15.93882 + E(xc) -1795.30383 -1795.56042 -1795.68038 -0.30192 0.11013 0.01702 + Local -4016.68771 -4295.55370 -3965.07979 -596.18260 -476.64644 -43.50898 + n-local -420.19387 -411.74286 -407.50857 10.89012 7.47766 6.12003 + augment 215.60589 213.61269 213.90671 -1.05350 -1.57927 -0.72242 + Kinetic 7201.11421 7165.10416 7176.48026 -10.71861 -28.26706 -11.02273 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3760( 8) --------------------------------------- +--------------------------------------- Iteration 3760( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4846.67907 -4590.30551 -4854.97444 375.13455 317.93029 50.05633 + Hartree 3117.10029 3248.44227 3059.55556 205.82753 174.12778 -26.20425 + E(xc) -1796.01126 -1796.66502 -1796.38394 -0.34318 0.32564 -0.04556 + Local -4005.80256 -4376.56006 -3939.82469 -569.13708 -482.10805 -20.32079 + n-local -422.41619 -405.75191 -412.72868 11.58597 4.80820 7.10170 + augment 215.93859 213.57915 214.84740 -0.98986 -1.56686 -0.88407 + Kinetic 7202.19756 7163.03679 7187.18842 -9.73652 -30.31415 -13.20737 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3762( 3) --------------------------------------- +--------------------------------------- Iteration 3762( 4) --------------------------------------- +--------------------------------------- Iteration 3762( 5) --------------------------------------- +--------------------------------------- Iteration 3762( 6) --------------------------------------- +--------------------------------------- Iteration 3762( 7) --------------------------------------- +--------------------------------------- Iteration 3762( 8) --------------------------------------- +--------------------------------------- Iteration 3762( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4855.16253 -4582.47099 -4851.69334 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Iteration 3764( 7) --------------------------------------- +--------------------------------------- Iteration 3764( 8) --------------------------------------- +--------------------------------------- Iteration 3764( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4856.89644 -4611.51072 -4825.19836 277.88953 388.91796 16.64366 + Hartree 3104.40115 3214.72844 3099.84844 189.91902 177.25221 -50.13244 + E(xc) -1796.23258 -1797.11347 -1796.67688 -0.05336 0.16406 0.01299 + Local -3980.35706 -4319.50617 -4014.55106 -468.45205 -548.14638 35.37351 + n-local -422.60061 -403.57629 -413.58485 4.04890 10.18211 6.04777 + augment 215.72330 213.64358 215.24103 -0.16599 -2.05412 -0.82289 + Kinetic 7198.32894 7166.22280 7192.83231 0.91019 -37.10008 -13.36945 + Fock 0.00000 0.00000 0.00000 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3767( 4) --------------------------------------- +--------------------------------------- Iteration 3767( 5) --------------------------------------- +--------------------------------------- Iteration 3767( 6) --------------------------------------- +--------------------------------------- Iteration 3767( 7) --------------------------------------- +--------------------------------------- Iteration 3767( 8) --------------------------------------- +--------------------------------------- Iteration 3767( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4866.30689 -4701.21969 -4753.89493 235.38557 403.28953 7.19431 + Hartree 3079.09909 3185.33574 3127.29406 184.39888 161.58279 -73.70861 + E(xc) -1795.89531 -1796.40831 -1796.42764 0.07145 -0.02896 -0.02670 + Local -3942.17805 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Iteration 3768( 6) --------------------------------------- +--------------------------------------- Iteration 3768( 7) --------------------------------------- +--------------------------------------- Iteration 3768( 8) --------------------------------------- +--------------------------------------- Iteration 3768( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4874.38041 -4732.04069 -4729.33420 235.37719 391.64086 8.42740 + Hartree 3069.04667 3176.40060 3132.70975 182.96724 153.72478 -79.08325 + E(xc) -1795.72067 -1796.09474 -1796.25564 0.06618 -0.04484 -0.05486 + Local -3923.44476 -4171.42059 -4137.10496 -425.25067 -524.38719 76.69230 + n-local -420.96297 -413.42494 -409.02011 0.78896 14.10378 7.86978 + augment 215.25117 214.30068 214.86574 0.28779 -2.35104 -0.86314 + 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+--------------------------------------- Iteration 3769( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.80609 -4759.48474 -4706.92708 242.65054 372.46492 10.10344 + Hartree 3059.13934 3167.81981 3136.44550 181.58333 145.15611 -82.06709 + E(xc) -1795.55966 -1795.80886 -1796.06704 0.03795 -0.03399 -0.06992 + Local -3902.81045 -4137.74114 -4161.35117 -430.27947 -498.05271 78.81680 + n-local -420.31773 -415.18512 -408.13031 1.55203 13.62012 8.28708 + augment 215.14084 214.42258 214.69308 0.24868 -2.30171 -0.86307 + Kinetic 7188.71458 7172.51185 7185.57642 7.38469 -39.37347 -14.29700 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 16.27365 3.30719 21.01220 3.17775 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1) --------------------------------------- +--------------------------------------- Iteration 3770( 2) --------------------------------------- +--------------------------------------- Iteration 3770( 3) --------------------------------------- +--------------------------------------- Iteration 3770( 4) --------------------------------------- +--------------------------------------- Iteration 3770( 5) --------------------------------------- +--------------------------------------- Iteration 3770( 6) --------------------------------------- +--------------------------------------- Iteration 3770( 7) --------------------------------------- +--------------------------------------- Iteration 3770( 8) --------------------------------------- +--------------------------------------- Iteration 3770( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3771( 3) --------------------------------------- +--------------------------------------- Iteration 3771( 4) --------------------------------------- +--------------------------------------- Iteration 3771( 5) --------------------------------------- +--------------------------------------- Iteration 3771( 6) --------------------------------------- +--------------------------------------- Iteration 3771( 7) --------------------------------------- +--------------------------------------- Iteration 3771( 8) --------------------------------------- +--------------------------------------- Iteration 3771( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4911.18193 -4800.37485 -4667.82050 275.27594 319.88320 12.40936 + Hartree 3040.90725 3152.24906 3142.57698 179.53616 127.36385 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--------------------------------------- +--------------------------------------- Iteration 3773( 8) --------------------------------------- +--------------------------------------- Iteration 3773( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.25862 -4821.46185 -4630.24471 320.48247 262.34843 16.76906 + Hartree 3023.60554 3140.42470 3153.50880 179.72606 110.49479 -71.63273 + E(xc) -1795.52622 -1795.47328 -1795.77594 -0.18635 0.13222 0.05168 + Local -3807.85788 -4053.37631 -4248.77894 -496.75713 -361.10973 59.96216 + n-local -417.29553 -416.25156 -404.53380 8.38869 8.07384 6.52387 + augment 214.77624 214.42556 213.77413 -0.37840 -1.84841 -0.74426 + Kinetic 7188.71084 7177.57118 7178.31380 0.50357 -33.82156 -13.46860 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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eV + + energy without entropy= -554.67075927 energy(sigma->0) = -554.67075927 +--------------------------------------- Iteration 3774( 1) --------------------------------------- +--------------------------------------- Iteration 3774( 2) --------------------------------------- +--------------------------------------- Iteration 3774( 3) --------------------------------------- +--------------------------------------- Iteration 3774( 4) --------------------------------------- +--------------------------------------- Iteration 3774( 5) --------------------------------------- +--------------------------------------- Iteration 3774( 6) --------------------------------------- +--------------------------------------- Iteration 3774( 7) --------------------------------------- +--------------------------------------- Iteration 3774( 8) --------------------------------------- +--------------------------------------- Iteration 3774( 9) --------------------------------------- + FORCE on cell 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--------------------------------------- +--------------------------------------- Iteration 3775( 3) --------------------------------------- +--------------------------------------- Iteration 3775( 4) --------------------------------------- +--------------------------------------- Iteration 3775( 5) --------------------------------------- +--------------------------------------- Iteration 3775( 6) --------------------------------------- +--------------------------------------- Iteration 3775( 7) --------------------------------------- +--------------------------------------- Iteration 3775( 8) --------------------------------------- +--------------------------------------- Iteration 3775( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.28264 -4825.88944 -4591.21005 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Iteration 3777( 7) --------------------------------------- +--------------------------------------- Iteration 3777( 8) --------------------------------------- +--------------------------------------- Iteration 3777( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.10260 -4816.32087 -4557.96946 396.69482 174.96367 50.70082 + Hartree 2986.66884 3132.43557 3190.80698 193.27853 78.67503 -48.55791 + E(xc) -1795.48433 -1795.57717 -1795.77511 -0.27961 0.29428 0.10783 + Local -3687.26449 -4050.55717 -4353.43763 -579.76590 -245.35999 3.02792 + n-local -420.19622 -414.24165 -402.32713 12.77140 3.52368 6.78966 + augment 215.04070 214.34246 213.24144 -0.97060 -1.55941 -0.90441 + Kinetic 7192.35608 7179.39896 7173.19170 -7.91871 -31.23326 -15.15511 + Fock 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.04144558 eV + + energy without entropy= -554.04144558 energy(sigma->0) = -554.04144558 +--------------------------------------- Iteration 3782( 1) --------------------------------------- +--------------------------------------- Iteration 3782( 2) --------------------------------------- +--------------------------------------- Iteration 3782( 3) --------------------------------------- +--------------------------------------- Iteration 3782( 4) --------------------------------------- +--------------------------------------- Iteration 3782( 5) --------------------------------------- +--------------------------------------- Iteration 3782( 6) --------------------------------------- +--------------------------------------- Iteration 3782( 7) --------------------------------------- +--------------------------------------- Iteration 3782( 8) --------------------------------------- +--------------------------------------- Iteration 3782( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.81881 -4756.63427 -4593.39091 440.57661 153.96154 98.37150 + Hartree 2980.72687 3155.85379 3201.80764 234.59830 39.25593 -14.31371 + E(xc) -1795.32955 -1795.64970 -1795.60535 -0.25103 0.13814 0.29261 + Local -3675.90170 -4130.36397 -4332.05374 -665.05640 -178.94566 -78.78697 + n-local -421.57490 -410.77544 -405.25551 12.82578 6.29058 5.45680 + augment 215.08828 214.15237 213.66032 -1.07496 -1.86680 -1.04798 + Kinetic 7191.02141 7177.42733 7175.69292 -9.99130 -34.72158 -19.27588 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3784( 3) --------------------------------------- +--------------------------------------- Iteration 3784( 4) --------------------------------------- +--------------------------------------- Iteration 3784( 5) --------------------------------------- +--------------------------------------- Iteration 3784( 6) --------------------------------------- +--------------------------------------- Iteration 3784( 7) --------------------------------------- +--------------------------------------- Iteration 3784( 8) --------------------------------------- +--------------------------------------- Iteration 3784( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.40736 -4741.86130 -4664.62593 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Iteration 3786( 7) --------------------------------------- +--------------------------------------- Iteration 3786( 8) --------------------------------------- +--------------------------------------- Iteration 3786( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.04797 -4731.21438 -4746.28595 402.89761 221.36427 140.16327 + Hartree 3008.16171 3167.06538 3151.87681 237.49139 44.45033 16.86216 + E(xc) -1794.70337 -1794.58424 -1794.36298 -0.24347 -0.16885 0.35108 + Local -3801.50423 -4163.43521 -4141.32622 -633.49549 -244.45880 -150.38628 + n-local -414.65709 -411.86728 -415.00129 10.59481 13.02222 5.32134 + augment 214.51353 213.86013 214.53925 -0.85520 -2.34848 -1.06477 + Kinetic 7182.64960 7167.63590 7180.78807 -6.75534 -38.85719 -20.77468 + Fock 0.00000 0.00000 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energy TOTEN = -554.09431122 eV + + energy without entropy= -554.09431122 energy(sigma->0) = -554.09431122 +--------------------------------------- Iteration 3787( 1) --------------------------------------- +--------------------------------------- Iteration 3787( 2) --------------------------------------- +--------------------------------------- Iteration 3787( 3) --------------------------------------- +--------------------------------------- Iteration 3787( 4) --------------------------------------- +--------------------------------------- Iteration 3787( 5) --------------------------------------- +--------------------------------------- Iteration 3787( 6) --------------------------------------- +--------------------------------------- Iteration 3787( 7) --------------------------------------- +--------------------------------------- Iteration 3787( 8) --------------------------------------- +--------------------------------------- Iteration 3787( 9) 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Iteration 3789( 4) --------------------------------------- +--------------------------------------- Iteration 3789( 5) --------------------------------------- +--------------------------------------- Iteration 3789( 6) --------------------------------------- +--------------------------------------- Iteration 3789( 7) --------------------------------------- +--------------------------------------- Iteration 3789( 8) --------------------------------------- +--------------------------------------- Iteration 3789( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.50681 -4696.04216 -4839.48726 326.97835 257.49378 159.30183 + Hartree 3026.03083 3183.31463 3093.29583 213.59317 55.89395 34.24628 + E(xc) -1794.34136 -1794.11377 -1793.88256 -0.23449 -0.34955 0.45652 + Local 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Iteration 3790( 6) --------------------------------------- +--------------------------------------- Iteration 3790( 7) --------------------------------------- +--------------------------------------- Iteration 3790( 8) --------------------------------------- +--------------------------------------- Iteration 3790( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4904.33464 -4677.77093 -4855.05351 300.00941 253.89990 161.10230 + Hartree 3029.11077 3191.70027 3076.14535 205.58539 57.65345 37.00964 + E(xc) -1794.27453 -1794.11659 -1793.89299 -0.22211 -0.33957 0.49329 + Local -3849.71779 -4237.91244 -3960.70764 -504.55288 -288.08028 -191.99704 + n-local -414.19653 -409.86973 -416.88993 6.59986 15.55617 3.79720 + augment 214.39184 213.17120 214.62843 -0.41140 -2.42133 -1.13908 + 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3792( 1) --------------------------------------- +--------------------------------------- Iteration 3792( 2) --------------------------------------- +--------------------------------------- Iteration 3792( 3) --------------------------------------- +--------------------------------------- Iteration 3792( 4) --------------------------------------- +--------------------------------------- Iteration 3792( 5) --------------------------------------- +--------------------------------------- Iteration 3792( 6) --------------------------------------- +--------------------------------------- Iteration 3792( 7) --------------------------------------- +--------------------------------------- Iteration 3792( 8) --------------------------------------- +--------------------------------------- Iteration 3792( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3794( 5) --------------------------------------- +--------------------------------------- Iteration 3794( 6) --------------------------------------- +--------------------------------------- Iteration 3794( 7) --------------------------------------- +--------------------------------------- Iteration 3794( 8) --------------------------------------- +--------------------------------------- Iteration 3794( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.42652 -4593.73886 -4840.76691 232.27221 168.64808 171.38801 + Hartree 3029.18319 3228.99144 3049.12814 191.07089 49.44147 41.25273 + E(xc) -1794.39904 -1794.81337 -1794.64375 -0.14039 -0.06468 0.49501 + Local -3779.10365 -4356.28190 -3942.07064 -427.51132 -204.25572 -206.12192 + n-local -421.61532 -404.27299 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.72569328 eV + + energy without entropy= -553.72569328 energy(sigma->0) = -553.72569328 +--------------------------------------- Iteration 3795( 1) --------------------------------------- +--------------------------------------- Iteration 3795( 2) --------------------------------------- +--------------------------------------- Iteration 3795( 3) --------------------------------------- +--------------------------------------- Iteration 3795( 4) --------------------------------------- +--------------------------------------- Iteration 3795( 5) --------------------------------------- +--------------------------------------- Iteration 3795( 6) --------------------------------------- +--------------------------------------- Iteration 3795( 7) --------------------------------------- +--------------------------------------- Iteration 3795( 8) --------------------------------------- +--------------------------------------- Iteration 3795( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.93588 -4574.59883 -4828.23694 231.85905 140.98061 179.14594 + Hartree 3030.06171 3237.40896 3052.18227 191.74333 45.54230 43.87593 + E(xc) -1794.63368 -1795.20700 -1795.03124 -0.14499 0.00546 0.47721 + Local -3764.62520 -4383.10504 -3956.21976 -427.67772 -175.29481 -216.35642 + n-local -423.17183 -402.64769 -409.58784 2.92898 6.10253 4.94065 + augment 215.07588 212.60605 214.01397 -0.15663 -1.53143 -1.41046 + Kinetic 7194.07083 7160.29459 7183.97641 0.24076 -29.99939 -28.24205 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.62510 -4558.64484 -4817.35464 238.34623 116.68458 189.61211 + Hartree 3032.95534 3244.60053 3056.92024 193.73248 43.00959 47.71812 + E(xc) -1794.91642 -1795.63961 -1795.44050 -0.16360 0.07569 0.45338 + Local -3758.60421 -4405.42457 -3970.82478 -435.41615 -150.89397 -230.37962 + n-local -424.50492 -401.25328 -408.33515 3.37614 4.07317 5.48891 + augment 215.23247 212.59596 213.95827 -0.20398 -1.34490 -1.45229 + Kinetic 7196.88047 7161.63685 7184.93101 -0.47278 -27.87800 -28.51235 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.19044 14.64386 20.62727 -0.80165 -16.27384 -17.07174 + in kB 19.78958 25.89674 36.47801 -1.41767 -28.77925 -30.19029 + external pressure = 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Iteration 3797( 2) --------------------------------------- +--------------------------------------- Iteration 3797( 3) --------------------------------------- +--------------------------------------- Iteration 3797( 4) --------------------------------------- +--------------------------------------- Iteration 3797( 5) --------------------------------------- +--------------------------------------- Iteration 3797( 6) --------------------------------------- +--------------------------------------- Iteration 3797( 7) --------------------------------------- +--------------------------------------- Iteration 3797( 8) --------------------------------------- +--------------------------------------- Iteration 3797( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.72538 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--------------------------------------- +--------------------------------------- Iteration 3798( 5) --------------------------------------- +--------------------------------------- Iteration 3798( 6) --------------------------------------- +--------------------------------------- Iteration 3798( 7) --------------------------------------- +--------------------------------------- Iteration 3798( 8) --------------------------------------- +--------------------------------------- Iteration 3798( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.24527 -4542.58472 -4804.61693 266.47705 91.27945 214.95409 + Hartree 3046.53173 3253.83364 3067.46180 199.75387 47.08527 56.83398 + E(xc) -1795.54611 -1796.47094 -1796.20758 -0.23352 0.22596 0.36528 + Local -3779.34832 -4429.22706 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Iteration 3799( 6) --------------------------------------- +--------------------------------------- Iteration 3799( 7) --------------------------------------- +--------------------------------------- Iteration 3799( 8) --------------------------------------- +--------------------------------------- Iteration 3799( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.58284 -4544.59622 -4802.06609 284.16914 96.42947 225.96384 + Hartree 3057.36087 3255.44901 3072.33491 202.19029 55.08198 60.42231 + E(xc) -1795.89894 -1796.84094 -1796.56569 -0.28399 0.28140 0.30618 + Local -3806.65487 -4428.47605 -4001.28474 -484.91860 -147.73629 -276.93027 + n-local -425.81799 -399.98406 -408.14960 6.39597 -0.12043 8.25004 + augment 215.72200 212.92592 214.22228 -0.42834 -1.02969 -1.53526 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.67677537 eV + + energy without entropy= -553.67677537 energy(sigma->0) = -553.67677537 +--------------------------------------- Iteration 3800( 1) --------------------------------------- +--------------------------------------- Iteration 3800( 2) --------------------------------------- +--------------------------------------- Iteration 3800( 3) --------------------------------------- +--------------------------------------- Iteration 3800( 4) --------------------------------------- +--------------------------------------- Iteration 3800( 5) --------------------------------------- +--------------------------------------- Iteration 3800( 6) --------------------------------------- +--------------------------------------- Iteration 3800( 7) --------------------------------------- +--------------------------------------- Iteration 3800( 8) --------------------------------------- +--------------------------------------- Iteration 3800( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.75336 -4553.44586 -4800.37687 301.03796 116.13338 232.72179 + Hartree 3070.04069 3254.87210 3076.87173 203.01445 66.93202 62.26310 + E(xc) -1796.28665 -1797.18597 -1796.92713 -0.34283 0.29605 0.25355 + Local -3842.34847 -4419.08148 -4007.98454 -500.61873 -179.01711 -284.68693 + n-local -425.13361 -400.66285 -408.61489 7.76916 0.02791 9.10142 + augment 215.86708 213.11930 214.39248 -0.51754 -1.06756 -1.53292 + Kinetic 7205.62155 7167.36382 7188.80076 -4.54974 -24.98879 -27.00062 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3803( 5) --------------------------------------- +--------------------------------------- Iteration 3803( 6) --------------------------------------- +--------------------------------------- Iteration 3803( 7) --------------------------------------- +--------------------------------------- Iteration 3803( 8) --------------------------------------- +--------------------------------------- Iteration 3803( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4888.18730 -4609.16477 -4789.06392 324.94202 246.18528 217.71511 + Hartree 3104.28525 3240.15271 3088.03930 193.01549 115.61601 55.38297 + E(xc) -1797.46974 -1798.02997 -1797.98415 -0.49361 0.05251 0.24471 + Local -3950.99410 -4350.85062 -4031.50396 -510.18730 -349.27452 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Iteration 3804( 7) --------------------------------------- +--------------------------------------- Iteration 3804( 8) --------------------------------------- +--------------------------------------- Iteration 3804( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.80694 -4630.74342 -4782.61479 319.98261 297.44614 203.96260 + Hartree 3109.46284 3232.16972 3090.02043 187.08090 131.61514 50.21558 + E(xc) -1797.71948 -1798.17021 -1798.22161 -0.50105 -0.07118 0.28907 + Local -3971.34309 -4322.40523 -4039.96272 -499.15620 -412.67115 -244.83765 + n-local -420.05328 -406.01544 -408.50001 11.41910 10.26775 7.80000 + augment 216.08083 213.74874 214.86063 -0.77229 -1.84231 -1.33802 + Kinetic 7210.49914 7173.39430 7193.11501 -6.57912 -31.33674 -24.42211 + Fock 0.00000 0.00000 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--------------------------------------------------- + free energy TOTEN = -553.78004056 eV + + energy without entropy= -553.78004056 energy(sigma->0) = -553.78004056 +--------------------------------------- Iteration 3805( 1) --------------------------------------- +--------------------------------------- Iteration 3805( 2) --------------------------------------- +--------------------------------------- Iteration 3805( 3) --------------------------------------- +--------------------------------------- Iteration 3805( 4) --------------------------------------- +--------------------------------------- Iteration 3805( 5) --------------------------------------- +--------------------------------------- Iteration 3805( 6) --------------------------------------- +--------------------------------------- Iteration 3805( 7) --------------------------------------- +--------------------------------------- Iteration 3805( 8) --------------------------------------- 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Iteration 3806( 1) --------------------------------------- +--------------------------------------- Iteration 3806( 2) --------------------------------------- +--------------------------------------- Iteration 3806( 3) --------------------------------------- +--------------------------------------- Iteration 3806( 4) --------------------------------------- +--------------------------------------- Iteration 3806( 5) --------------------------------------- +--------------------------------------- Iteration 3806( 6) --------------------------------------- +--------------------------------------- Iteration 3806( 7) --------------------------------------- +--------------------------------------- Iteration 3806( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4865.84624 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--------------------------------------- +--------------------------------------- Iteration 3807( 5) --------------------------------------- +--------------------------------------- Iteration 3807( 6) --------------------------------------- +--------------------------------------- Iteration 3807( 7) --------------------------------------- +--------------------------------------- Iteration 3807( 8) --------------------------------------- +--------------------------------------- Iteration 3807( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4875.17081 -4670.39121 -4768.15555 276.59939 396.41934 166.70123 + Hartree 3098.48755 3213.01705 3086.28059 172.84357 158.92425 35.15251 + E(xc) -1797.65680 -1798.03482 -1798.29966 -0.36411 -0.30415 0.42617 + Local -3955.86447 -4266.24690 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Iteration 3808( 6) --------------------------------------- +--------------------------------------- Iteration 3808( 7) --------------------------------------- +--------------------------------------- Iteration 3808( 8) --------------------------------------- +--------------------------------------- Iteration 3808( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4889.68040 -4671.62031 -4769.41405 259.78989 400.78800 160.82738 + Hartree 3087.43789 3211.03096 3081.45055 170.42036 158.62745 31.58610 + E(xc) -1797.43889 -1797.85678 -1798.14236 -0.29640 -0.31550 0.44596 + Local -3930.38532 -4263.61757 -4043.61886 -428.55599 -535.33942 -183.88505 + n-local -421.33214 -408.07008 -406.24252 7.23085 16.52043 4.94057 + augment 216.04685 213.79578 214.82756 -0.44293 -2.23162 -1.27505 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.69705987 eV + + energy without entropy= -554.69705987 energy(sigma->0) = -554.69705987 +--------------------------------------- Iteration 3809( 1) --------------------------------------- +--------------------------------------- Iteration 3809( 2) --------------------------------------- +--------------------------------------- Iteration 3809( 3) --------------------------------------- +--------------------------------------- Iteration 3809( 4) --------------------------------------- +--------------------------------------- Iteration 3809( 5) --------------------------------------- +--------------------------------------- Iteration 3809( 6) --------------------------------------- +--------------------------------------- Iteration 3809( 7) --------------------------------------- +--------------------------------------- Iteration 3809( 8) --------------------------------------- +--------------------------------------- Iteration 3809( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.59162 -4667.95743 -4775.40858 245.60167 390.28300 159.10429 + Hartree 3074.29763 3211.08500 3075.06852 168.94238 153.85595 29.07975 + E(xc) -1797.17442 -1797.63111 -1797.90421 -0.23573 -0.29375 0.44921 + Local -3900.27295 -4267.83820 -4031.22529 -414.83974 -520.81807 -179.10021 + n-local -421.98160 -407.54877 -406.04960 5.88569 15.95363 4.89045 + augment 215.96292 213.68873 214.71792 -0.32364 -2.17053 -1.32185 + Kinetic 7206.18898 7172.22512 7191.44655 -1.28183 -34.71823 -25.63062 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 3810( 1) --------------------------------------- +--------------------------------------- Iteration 3810( 2) --------------------------------------- +--------------------------------------- Iteration 3810( 3) --------------------------------------- +--------------------------------------- Iteration 3810( 4) --------------------------------------- +--------------------------------------- Iteration 3810( 5) --------------------------------------- +--------------------------------------- Iteration 3810( 6) --------------------------------------- +--------------------------------------- Iteration 3810( 7) --------------------------------------- +--------------------------------------- Iteration 3810( 8) --------------------------------------- +--------------------------------------- Iteration 3810( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3811( 3) --------------------------------------- +--------------------------------------- Iteration 3811( 4) --------------------------------------- +--------------------------------------- Iteration 3811( 5) --------------------------------------- +--------------------------------------- Iteration 3811( 6) --------------------------------------- +--------------------------------------- Iteration 3811( 7) --------------------------------------- +--------------------------------------- Iteration 3811( 8) --------------------------------------- +--------------------------------------- Iteration 3811( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.05268 -4655.04868 -4799.49216 231.83682 335.07220 166.25075 + Hartree 3046.90244 3211.41311 3060.33729 167.58494 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--------------------------------------- +--------------------------------------- Iteration 3812( 6) --------------------------------------- +--------------------------------------- Iteration 3812( 7) --------------------------------------- +--------------------------------------- Iteration 3812( 8) --------------------------------------- +--------------------------------------- Iteration 3812( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4952.91275 -4650.16055 -4813.90122 234.07469 298.44376 173.75704 + Hartree 3034.99941 3208.41077 3053.94945 167.48493 124.84106 28.32569 + E(xc) -1796.13331 -1796.63531 -1796.67229 -0.17212 -0.07523 0.38032 + Local -3813.73535 -4283.48978 -3972.95793 -403.99186 -407.30296 -191.02396 + n-local -421.33863 -405.26282 -407.74871 4.48539 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--------------------------------------- +--------------------------------------- Iteration 3813( 8) --------------------------------------- +--------------------------------------- Iteration 3813( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.32074 -4648.39079 -4826.58931 242.31220 262.25185 182.64396 + Hartree 3025.24877 3201.71657 3049.76353 167.91325 115.25624 30.10264 + E(xc) -1795.70417 -1796.22371 -1796.13315 -0.19608 0.01708 0.33746 + Local -3791.74437 -4278.05111 -3956.60492 -411.82357 -364.62984 -201.03311 + n-local -421.11647 -404.37370 -408.87002 4.97695 7.91152 7.32367 + augment 215.44185 213.01332 214.21916 -0.18238 -1.56025 -1.57571 + Kinetic 7200.40493 7164.58519 7184.83056 0.71823 -28.44025 -27.37313 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.98261 9.04858 17.38865 3.71859 -9.19365 -9.57422 + in kB 42.41172 16.00184 30.75073 6.57609 -16.25838 -16.93140 + external pressure = 29.72 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.731302 -0.582112 -0.378829 + 4.63699 4.68671 3.08319 -2.206860 -0.722340 1.888355 + 4.94621 8.15724 6.94592 2.141493 1.815541 0.241492 + -0.33975 1.60012 2.74533 1.186253 0.331054 1.619354 + 2.46515 2.29162 9.79630 1.797210 2.201311 -0.553310 + -3.50500 7.94883 9.56657 -1.110726 -0.387808 0.971027 + 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--------------------------------------- +--------------------------------------- Iteration 3815( 3) --------------------------------------- +--------------------------------------- Iteration 3815( 4) --------------------------------------- +--------------------------------------- Iteration 3815( 5) --------------------------------------- +--------------------------------------- Iteration 3815( 6) --------------------------------------- +--------------------------------------- Iteration 3815( 7) --------------------------------------- +--------------------------------------- Iteration 3815( 8) --------------------------------------- +--------------------------------------- Iteration 3815( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.31260 -4655.26421 -4838.35638 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+--------------------------------------- Iteration 3816( 5) --------------------------------------- +--------------------------------------- Iteration 3816( 6) --------------------------------------- +--------------------------------------- Iteration 3816( 7) --------------------------------------- +--------------------------------------- Iteration 3816( 8) --------------------------------------- +--------------------------------------- Iteration 3816( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.58047 -4663.15117 -4834.47755 291.89769 196.06974 204.76540 + Hartree 3006.47403 3163.14723 3057.60953 174.53796 103.15511 36.36164 + E(xc) -1794.59873 -1795.21200 -1794.71680 -0.32407 0.20782 0.20849 + Local -3740.86893 -4221.37213 -3956.99095 -463.10587 -292.67703 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3817( 7) --------------------------------------- +--------------------------------------- Iteration 3817( 8) --------------------------------------- +--------------------------------------- Iteration 3817( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.45653 -4673.33761 -4823.33418 311.19692 194.92800 206.11469 + Hartree 3000.74029 3148.57281 3066.87860 178.39913 105.60428 36.87753 + E(xc) -1794.39856 -1795.02367 -1794.44202 -0.36845 0.22868 0.18542 + Local -3722.77534 -4195.72933 -3976.85667 -484.51481 -294.47598 -229.62220 + n-local -421.09113 -401.22666 -412.53269 9.63579 2.69220 10.13999 + augment 215.16528 212.51301 213.70189 -0.52411 -1.15755 -1.68630 + Kinetic 7197.75246 7157.75382 7176.70639 -1.82341 -23.92365 -26.68946 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.66346097 eV + + energy without entropy= -554.66346097 energy(sigma->0) = -554.66346097 +--------------------------------------- Iteration 3818( 1) --------------------------------------- +--------------------------------------- Iteration 3818( 2) --------------------------------------- +--------------------------------------- Iteration 3818( 3) --------------------------------------- +--------------------------------------- Iteration 3818( 4) --------------------------------------- +--------------------------------------- Iteration 3818( 5) --------------------------------------- +--------------------------------------- Iteration 3818( 6) --------------------------------------- +--------------------------------------- Iteration 3818( 7) --------------------------------------- +--------------------------------------- Iteration 3818( 8) --------------------------------------- +--------------------------------------- Iteration 3818( 9) --------------------------------------- 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Iteration 3819( 2) --------------------------------------- +--------------------------------------- Iteration 3819( 3) --------------------------------------- +--------------------------------------- Iteration 3819( 4) --------------------------------------- +--------------------------------------- Iteration 3819( 5) --------------------------------------- +--------------------------------------- Iteration 3819( 6) --------------------------------------- +--------------------------------------- Iteration 3819( 7) --------------------------------------- +--------------------------------------- Iteration 3819( 8) --------------------------------------- +--------------------------------------- Iteration 3819( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.75241 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--------------------------------------- +--------------------------------------- Iteration 3820( 5) --------------------------------------- +--------------------------------------- Iteration 3820( 6) --------------------------------------- +--------------------------------------- Iteration 3820( 7) --------------------------------------- +--------------------------------------- Iteration 3820( 8) --------------------------------------- +--------------------------------------- Iteration 3820( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5065.64191 -4712.92695 -4753.53650 348.23821 244.01800 181.80741 + Hartree 2974.96334 3117.10652 3104.43130 189.93867 122.59884 28.98961 + E(xc) -1794.22096 -1794.80250 -1794.25161 -0.42150 0.16526 0.21980 + Local -3650.04894 -4125.16513 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Iteration 3821( 6) --------------------------------------- +--------------------------------------- Iteration 3821( 7) --------------------------------------- +--------------------------------------- Iteration 3821( 8) --------------------------------------- +--------------------------------------- Iteration 3821( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.94486 -4727.70832 -4722.58589 348.16854 268.48222 166.03019 + Hartree 2964.14917 3112.58370 3118.41883 192.40140 127.54264 23.33209 + E(xc) -1794.31271 -1794.86695 -1794.40082 -0.39235 0.11010 0.24991 + Local -3623.75925 -4106.98969 -4122.93881 -533.51273 -384.11341 -179.16986 + n-local -422.57732 -404.20789 -409.85699 11.40282 7.08025 8.09496 + augment 215.25948 213.01683 213.34880 -0.70993 -1.63812 -1.47550 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.34764804 eV + + energy without entropy= -555.34764804 energy(sigma->0) = -555.34764804 +--------------------------------------- Iteration 3822( 1) --------------------------------------- +--------------------------------------- Iteration 3822( 2) --------------------------------------- +--------------------------------------- Iteration 3822( 3) --------------------------------------- +--------------------------------------- Iteration 3822( 4) --------------------------------------- +--------------------------------------- Iteration 3822( 5) --------------------------------------- +--------------------------------------- Iteration 3822( 6) --------------------------------------- +--------------------------------------- Iteration 3822( 7) --------------------------------------- +--------------------------------------- Iteration 3822( 8) --------------------------------------- +--------------------------------------- Iteration 3822( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5094.66232 -4742.87492 -4690.33204 341.44197 291.45963 148.43554 + Hartree 2953.43271 3111.14709 3132.91209 193.65333 130.81873 16.63338 + E(xc) -1794.51749 -1795.02628 -1794.66680 -0.34173 0.05100 0.27544 + Local -3600.49701 -4091.97687 -4167.79930 -529.26486 -407.84413 -156.00637 + n-local -423.08902 -405.76059 -408.48452 10.52031 8.85550 7.23245 + augment 215.32208 213.27388 213.33789 -0.64157 -1.83566 -1.38763 + Kinetic 7197.52967 7165.17684 7169.96460 -2.48466 -32.55129 -24.10697 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 3823( 1) --------------------------------------- +--------------------------------------- Iteration 3823( 2) --------------------------------------- +--------------------------------------- Iteration 3823( 3) --------------------------------------- +--------------------------------------- Iteration 3823( 4) --------------------------------------- +--------------------------------------- Iteration 3823( 5) --------------------------------------- +--------------------------------------- Iteration 3823( 6) --------------------------------------- +--------------------------------------- Iteration 3823( 7) --------------------------------------- +--------------------------------------- Iteration 3823( 8) --------------------------------------- +--------------------------------------- Iteration 3823( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3825( 5) --------------------------------------- +--------------------------------------- Iteration 3825( 6) --------------------------------------- +--------------------------------------- Iteration 3825( 7) --------------------------------------- +--------------------------------------- Iteration 3825( 8) --------------------------------------- +--------------------------------------- Iteration 3825( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.00909 -4786.17845 -4600.60729 297.24190 329.02771 94.78179 + Hartree 2926.90394 3119.25500 3178.02470 190.10060 131.75018 -4.69426 + E(xc) -1795.59847 -1795.77001 -1795.79969 -0.15786 -0.03304 0.31190 + Local -3557.51382 -4063.88865 -4298.68433 -486.74926 -441.30046 -83.97433 + n-local -420.94623 -410.65418 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--------------------------------------- +--------------------------------------- Iteration 3826( 8) --------------------------------------- +--------------------------------------- Iteration 3826( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.44830 -4794.36040 -4577.81240 281.53686 330.48739 77.41000 + Hartree 2920.02936 3123.87416 3192.06508 187.19848 130.91269 -11.36851 + E(xc) -1795.90666 -1795.94705 -1796.08552 -0.11792 -0.02238 0.32373 + Local -3547.19327 -4062.43317 -4335.16188 -469.63675 -441.45778 -61.09507 + n-local -420.22914 -412.37735 -403.78121 5.45973 11.98738 4.31755 + augment 215.41435 214.30641 213.51863 -0.16960 -2.33409 -1.04301 + Kinetic 7198.09058 7178.91081 7171.28310 2.86015 -39.81825 -20.02979 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3828( 3) --------------------------------------- +--------------------------------------- Iteration 3828( 4) --------------------------------------- +--------------------------------------- Iteration 3828( 5) --------------------------------------- +--------------------------------------- Iteration 3828( 6) --------------------------------------- +--------------------------------------- Iteration 3828( 7) --------------------------------------- +--------------------------------------- Iteration 3828( 8) --------------------------------------- +--------------------------------------- Iteration 3828( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.31860 -4786.85699 -4546.70260 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+--------------------------------------- Iteration 3829( 5) --------------------------------------- +--------------------------------------- Iteration 3829( 6) --------------------------------------- +--------------------------------------- Iteration 3829( 7) --------------------------------------- +--------------------------------------- Iteration 3829( 8) --------------------------------------- +--------------------------------------- Iteration 3829( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5141.11943 -4769.22469 -4538.07219 251.21256 322.99209 25.96942 + Hartree 2900.41578 3142.57510 3225.07527 176.91458 132.76961 -34.08626 + E(xc) -1796.21132 -1796.18770 -1796.38634 -0.09352 0.04151 0.33044 + Local -3492.67561 -4105.97900 -4409.88425 -431.11131 -436.44804 9.63658 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Iteration 3830( 7) --------------------------------------- +--------------------------------------- Iteration 3830( 8) --------------------------------------- +--------------------------------------- Iteration 3830( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5162.44524 -4743.77597 -4533.85178 247.62860 321.43281 9.17019 + Hartree 2893.04229 3151.57239 3232.00895 173.25220 135.71687 -43.97876 + E(xc) -1796.20025 -1796.25645 -1796.39710 -0.11093 0.06271 0.30586 + Local -3464.64811 -4138.18429 -4422.40389 -423.59813 -438.34004 35.68521 + n-local -423.63972 -413.14272 -405.38478 4.23026 10.41842 2.38495 + augment 215.82419 214.61709 214.10915 0.01124 -2.31569 -0.72961 + Kinetic 7197.66552 7179.22042 7175.44480 5.29248 -41.00398 -15.57742 + Fock 0.00000 0.00000 0.00000 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Iteration 3833( 4) --------------------------------------- +--------------------------------------- Iteration 3833( 5) --------------------------------------- +--------------------------------------- Iteration 3833( 6) --------------------------------------- +--------------------------------------- Iteration 3833( 7) --------------------------------------- +--------------------------------------- Iteration 3833( 8) --------------------------------------- +--------------------------------------- Iteration 3833( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5225.79092 -4649.72828 -4547.99041 253.05693 332.11148 -36.62700 + Hartree 2870.10823 3186.43145 3234.32680 164.01623 151.99638 -78.09759 + E(xc) -1796.31149 -1796.55302 -1796.51504 -0.20622 0.10811 0.15362 + Local 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Iteration 3834( 6) --------------------------------------- +--------------------------------------- Iteration 3834( 7) --------------------------------------- +--------------------------------------- Iteration 3834( 8) --------------------------------------- +--------------------------------------- Iteration 3834( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5238.11711 -4622.10844 -4561.60563 258.72922 343.07840 -49.81186 + Hartree 2864.24867 3199.18900 3227.71505 162.67868 160.07139 -89.32065 + E(xc) -1796.37265 -1796.59677 -1796.55284 -0.23581 0.11103 0.08561 + Local -3364.38854 -4298.07802 -4395.54409 -419.69940 -485.90406 140.61444 + n-local -424.83911 -407.16124 -406.24571 6.80414 9.36331 4.12818 + augment 215.92536 213.93737 214.23430 -0.24183 -2.21382 -0.65780 + 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Iteration 3838( 5) --------------------------------------- +--------------------------------------- Iteration 3838( 6) --------------------------------------- +--------------------------------------- Iteration 3838( 7) --------------------------------------- +--------------------------------------- Iteration 3838( 8) --------------------------------------- +--------------------------------------- Iteration 3838( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5225.76051 -4553.24888 -4645.45452 295.49597 415.70786 -98.92980 + Hartree 2864.08297 3244.67150 3178.46018 171.52847 202.64261 -127.00526 + E(xc) -1796.18903 -1796.12313 -1796.14765 -0.25497 0.08343 -0.12959 + Local -3379.12412 -4410.18429 -4263.89477 -460.62178 -600.03115 228.75066 + n-local -423.35000 -406.88603 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--------------------------------------- +--------------------------------------- Iteration 3839( 8) --------------------------------------- +--------------------------------------- Iteration 3839( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5212.68252 -4542.29888 -4665.46260 308.44755 432.46485 -110.21746 + Hartree 2869.90554 3255.05385 3166.74603 176.39875 213.79404 -134.06634 + E(xc) -1796.18090 -1796.03131 -1796.05893 -0.24009 0.09394 -0.15703 + Local -3398.14038 -4431.63351 -4232.20061 -477.32044 -627.87176 247.05638 + n-local -422.57473 -406.97484 -408.76958 8.80103 11.08442 5.96751 + augment 216.14127 213.24402 214.06754 -0.74926 -2.29964 -0.61076 + Kinetic 7210.20007 7160.59990 7180.03266 -7.11296 -39.72438 -9.03103 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3841( 3) --------------------------------------- +--------------------------------------- Iteration 3841( 4) --------------------------------------- +--------------------------------------- Iteration 3841( 5) --------------------------------------- +--------------------------------------- Iteration 3841( 6) --------------------------------------- +--------------------------------------- Iteration 3841( 7) --------------------------------------- +--------------------------------------- Iteration 3841( 8) --------------------------------------- +--------------------------------------- Iteration 3841( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5189.87616 -4520.63902 -4692.84734 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7) --------------------------------------- +--------------------------------------- Iteration 3843( 8) --------------------------------------- +--------------------------------------- Iteration 3843( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5184.39946 -4495.62347 -4706.81505 381.25365 461.78498 -144.10752 + Hartree 2902.70522 3291.96940 3134.16284 197.08671 252.33414 -148.85524 + E(xc) -1796.14311 -1795.95678 -1796.11848 -0.31922 0.29151 -0.16645 + Local -3461.35104 -4516.39363 -4154.30849 -564.44578 -699.42302 294.78803 + n-local -421.56921 -405.50686 -406.08258 12.29181 7.95323 4.65431 + augment 216.18817 212.76404 213.55296 -1.24160 -2.05424 -0.44891 + Kinetic 7216.33045 7157.08650 7177.45276 -15.02794 -37.16343 -7.29974 + Fock 0.00000 0.00000 0.00000 0.00000 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drift: -0.161435 0.008525 0.078639 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.55992944 eV + + energy without entropy= -554.55992944 energy(sigma->0) = -554.55992944 +--------------------------------------- Iteration 3847( 1) --------------------------------------- +--------------------------------------- Iteration 3847( 2) --------------------------------------- +--------------------------------------- Iteration 3847( 3) --------------------------------------- +--------------------------------------- Iteration 3847( 4) --------------------------------------- +--------------------------------------- Iteration 3847( 5) --------------------------------------- +--------------------------------------- Iteration 3847( 6) --------------------------------------- +--------------------------------------- Iteration 3847( 7) --------------------------------------- +--------------------------------------- Iteration 3847( 8) --------------------------------------- +--------------------------------------- Iteration 3847( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5186.96099 -4451.53452 -4743.93776 412.08109 490.35824 -163.05689 + Hartree 2939.54998 3297.20781 3105.26679 200.95339 280.69851 -147.49860 + E(xc) -1794.64438 -1795.24531 -1795.17788 -0.40147 0.26665 -0.08510 + Local -3500.83732 -4560.51066 -4087.49948 -598.03588 -757.57188 310.58324 + n-local -429.83516 -400.80324 -406.65662 14.50531 7.81483 2.32094 + augment 216.39806 212.35254 213.51224 -1.31311 -1.84875 -0.25468 + Kinetic 7212.76807 7149.97197 7174.36190 -15.22193 -34.19527 -4.96500 + Fock 0.00000 0.00000 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Iteration 3849( 1) --------------------------------------- +--------------------------------------- Iteration 3849( 2) --------------------------------------- +--------------------------------------- Iteration 3849( 3) --------------------------------------- +--------------------------------------- Iteration 3849( 4) --------------------------------------- +--------------------------------------- Iteration 3849( 5) --------------------------------------- +--------------------------------------- Iteration 3849( 6) --------------------------------------- +--------------------------------------- Iteration 3849( 7) --------------------------------------- +--------------------------------------- Iteration 3849( 8) --------------------------------------- +--------------------------------------- Iteration 3849( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3850( 3) --------------------------------------- +--------------------------------------- Iteration 3850( 4) --------------------------------------- +--------------------------------------- Iteration 3850( 5) --------------------------------------- +--------------------------------------- Iteration 3850( 6) --------------------------------------- +--------------------------------------- Iteration 3850( 7) --------------------------------------- +--------------------------------------- Iteration 3850( 8) --------------------------------------- +--------------------------------------- Iteration 3850( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5127.56409 -4459.82029 -4782.45094 350.63528 509.82913 -157.76263 + Hartree 2973.48738 3299.32380 3079.85801 186.89430 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--------------------------------------- +--------------------------------------- Iteration 3852( 8) --------------------------------------- +--------------------------------------- Iteration 3852( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5052.79663 -4486.69236 -4806.37741 293.50821 505.96496 -139.95304 + Hartree 2999.81571 3310.27812 3061.26681 178.53535 278.46519 -102.41652 + E(xc) -1794.80557 -1795.28340 -1795.37654 0.04529 -0.01465 0.13325 + Local -3686.88031 -4543.90128 -3984.23836 -472.28845 -769.31491 236.52550 + n-local -425.09036 -403.88204 -406.56761 4.93401 11.19487 -1.17888 + augment 215.63671 212.50371 213.61212 -0.43490 -1.79772 0.09953 + Kinetic 7205.77308 7154.62726 7179.22553 -5.00785 -31.07908 -0.14485 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.42543 4.42282 18.31736 -0.70834 -6.58135 -6.93501 + in kB 32.58421 7.82149 32.39308 -1.25265 -11.63870 -12.26412 + external pressure = 24.27 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.695229 -0.756671 0.435820 + 4.72081 4.79573 3.27660 -1.953535 0.009314 0.686599 + 4.90617 8.28578 7.03947 -0.546598 2.178820 -0.702562 + -0.30908 1.66349 2.80143 -1.245778 -0.410016 -0.048181 + 2.52137 2.25764 9.67849 0.620921 2.491198 0.014968 + -3.52779 7.86628 9.68505 -0.594993 0.925683 -1.225002 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--------------------------------------- +--------------------------------------- Iteration 3854( 3) --------------------------------------- +--------------------------------------- Iteration 3854( 4) --------------------------------------- +--------------------------------------- Iteration 3854( 5) --------------------------------------- +--------------------------------------- Iteration 3854( 6) --------------------------------------- +--------------------------------------- Iteration 3854( 7) --------------------------------------- +--------------------------------------- Iteration 3854( 8) --------------------------------------- +--------------------------------------- Iteration 3854( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.46047 -4511.13833 -4833.10723 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+--------------------------------------- Iteration 3855( 5) --------------------------------------- +--------------------------------------- Iteration 3855( 6) --------------------------------------- +--------------------------------------- Iteration 3855( 7) --------------------------------------- +--------------------------------------- Iteration 3855( 8) --------------------------------------- +--------------------------------------- Iteration 3855( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.65212 -4515.81581 -4849.32446 245.11271 481.09356 -103.48069 + Hartree 3043.85302 3344.10721 3033.06547 178.17344 256.31413 -70.45708 + E(xc) -1795.76727 -1795.62236 -1795.99934 0.26664 -0.08414 0.22665 + Local -3851.41179 -4556.71515 -3913.03344 -429.05112 -722.11923 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Iteration 3856( 7) --------------------------------------- +--------------------------------------- Iteration 3856( 8) --------------------------------------- +--------------------------------------- Iteration 3856( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4887.23696 -4513.05692 -4867.46279 246.89627 469.73149 -91.31366 + Hartree 3057.84703 3358.42671 3025.58829 181.85740 248.83056 -63.98387 + E(xc) -1796.18537 -1795.86376 -1796.25629 0.29244 -0.08162 0.24386 + Local -3900.61883 -4575.59157 -3887.94011 -434.54629 -703.36581 147.20161 + n-local -414.19071 -411.33212 -407.65260 -0.43801 11.93132 -1.72883 + augment 215.00806 213.22534 213.80594 -0.10083 -1.84826 0.17896 + Kinetic 7203.14695 7166.87804 7182.41191 -1.81935 -30.24647 1.58516 + Fock 0.00000 0.00000 0.00000 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-554.45075992 eV + + energy without entropy= -554.45075992 energy(sigma->0) = -554.45075992 +--------------------------------------- Iteration 3857( 1) --------------------------------------- +--------------------------------------- Iteration 3857( 2) --------------------------------------- +--------------------------------------- Iteration 3857( 3) --------------------------------------- +--------------------------------------- Iteration 3857( 4) --------------------------------------- +--------------------------------------- Iteration 3857( 5) --------------------------------------- +--------------------------------------- Iteration 3857( 6) --------------------------------------- +--------------------------------------- Iteration 3857( 7) --------------------------------------- +--------------------------------------- Iteration 3857( 8) --------------------------------------- +--------------------------------------- Iteration 3857( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4857.84142 -4502.51995 -4886.36717 258.93151 457.08242 -78.94394 + Hartree 3069.83870 3372.00509 3020.46335 187.04177 242.52013 -60.35729 + E(xc) -1796.59914 -1796.15942 -1796.50214 0.28868 -0.05740 0.23801 + Local -3940.15708 -4600.52936 -3865.01822 -450.83638 -684.78673 131.68652 + n-local -411.76419 -411.41234 -408.55774 -0.27333 11.51889 -1.18894 + augment 214.90697 213.32120 213.89280 -0.14877 -1.83765 0.14522 + Kinetic 7203.49734 7169.29426 7183.97998 -2.57864 -30.10633 1.29837 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 38.65399 0.77230 18.66367 -7.57516 -5.66668 -7.12207 + in kB 68.35712 1.36576 33.00552 -13.39619 -10.02116 -12.59492 + external pressure = 34.24 kB 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--------------------------------------- +--------------------------------------- Iteration 3858( 3) --------------------------------------- +--------------------------------------- Iteration 3858( 4) --------------------------------------- +--------------------------------------- Iteration 3858( 5) --------------------------------------- +--------------------------------------- Iteration 3858( 6) --------------------------------------- +--------------------------------------- Iteration 3858( 7) --------------------------------------- +--------------------------------------- Iteration 3858( 8) --------------------------------------- +--------------------------------------- Iteration 3858( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4840.84599 -4485.03367 -4903.72293 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-0.450265 0.085570 0.198063 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.36636379 eV + + energy without entropy= -554.36636379 energy(sigma->0) = -554.36636379 +--------------------------------------- Iteration 3860( 1) --------------------------------------- +--------------------------------------- Iteration 3860( 2) --------------------------------------- +--------------------------------------- Iteration 3860( 3) --------------------------------------- +--------------------------------------- Iteration 3860( 4) --------------------------------------- +--------------------------------------- Iteration 3860( 5) --------------------------------------- +--------------------------------------- Iteration 3860( 6) --------------------------------------- +--------------------------------------- Iteration 3860( 7) --------------------------------------- +--------------------------------------- Iteration 3860( 8) --------------------------------------- +--------------------------------------- Iteration 3860( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4855.86374 -4436.33034 -4921.79449 343.51131 414.73333 -39.88285 + Hartree 3083.13499 3390.83179 3024.36993 204.76221 231.66481 -62.84180 + E(xc) -1796.95537 -1796.86035 -1796.70164 0.04983 0.12192 0.08109 + Local -3956.16434 -4680.02882 -3838.49938 -544.67358 -634.33531 99.60917 + n-local -412.69925 -406.45202 -413.10486 5.46537 8.22922 2.61656 + augment 215.08404 213.29600 214.40297 -0.58857 -1.69804 -0.09585 + Kinetic 7204.07965 7169.37275 7188.34574 -7.25346 -29.51115 -1.12586 + Fock 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.77383 -4409.45805 -4917.96960 376.05291 402.09586 -27.69925 + Hartree 3079.29932 3388.73341 3032.14221 208.79236 229.43154 -65.76323 + E(xc) -1796.74228 -1797.00524 -1796.64847 -0.08213 0.17665 0.01530 + Local -3924.40322 -4700.85720 -3850.97295 -577.46987 -620.17450 91.98010 + n-local -416.53194 -403.59428 -414.04019 8.26621 7.09728 3.91804 + augment 215.32472 213.20945 214.58226 -0.77356 -1.65520 -0.18413 + Kinetic 7204.11874 7167.53323 7189.27614 -8.82930 -29.49273 -2.15152 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.06431 15.33413 13.14221 5.95662 -12.52112 0.11531 + in kB 54.93526 27.11743 23.24116 10.53390 -22.14280 0.20392 + external pressure = 35.10 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--------------------------------------- +--------------------------------------- Iteration 3862( 3) --------------------------------------- +--------------------------------------- Iteration 3862( 4) --------------------------------------- +--------------------------------------- Iteration 3862( 5) --------------------------------------- +--------------------------------------- Iteration 3862( 6) --------------------------------------- +--------------------------------------- Iteration 3862( 7) --------------------------------------- +--------------------------------------- Iteration 3862( 8) --------------------------------------- +--------------------------------------- Iteration 3862( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.09014 -4384.61968 -4905.75234 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total drift: -0.144890 -0.054570 0.128938 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.93382138 eV + + energy without entropy= -554.93382138 energy(sigma->0) = -554.93382138 +--------------------------------------- Iteration 3864( 1) --------------------------------------- +--------------------------------------- Iteration 3864( 2) --------------------------------------- +--------------------------------------- Iteration 3864( 3) --------------------------------------- +--------------------------------------- Iteration 3864( 4) --------------------------------------- +--------------------------------------- Iteration 3864( 5) --------------------------------------- +--------------------------------------- Iteration 3864( 6) --------------------------------------- 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+--------------------------------------- Iteration 3865( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.17017 -4348.50422 -4855.53074 405.70137 373.67301 -0.36765 + Hartree 3046.44197 3371.93996 3060.87299 202.27735 214.47199 -76.77330 + E(xc) -1795.97957 -1797.41885 -1796.89362 -0.34397 0.18349 -0.17369 + Local -3754.58777 -4735.34007 -3937.69805 -595.09708 -575.28576 78.72220 + n-local -430.47899 -395.19393 -410.10883 12.83347 6.68436 7.37659 + augment 216.11516 212.90335 214.67565 -0.96683 -1.74312 -0.35357 + Kinetic 7206.07599 7163.27095 7191.03896 -8.71382 -31.53665 -4.53103 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.18942 28.43000 23.12918 15.69049 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+--------------------------------------- Iteration 3866( 1) --------------------------------------- +--------------------------------------- Iteration 3866( 2) --------------------------------------- +--------------------------------------- Iteration 3866( 3) --------------------------------------- +--------------------------------------- Iteration 3866( 4) --------------------------------------- +--------------------------------------- Iteration 3866( 5) --------------------------------------- +--------------------------------------- Iteration 3866( 6) --------------------------------------- +--------------------------------------- Iteration 3866( 7) --------------------------------------- +--------------------------------------- Iteration 3866( 8) --------------------------------------- +--------------------------------------- Iteration 3866( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3868( 5) --------------------------------------- +--------------------------------------- Iteration 3868( 6) --------------------------------------- +--------------------------------------- Iteration 3868( 7) --------------------------------------- +--------------------------------------- Iteration 3868( 8) --------------------------------------- +--------------------------------------- Iteration 3868( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5040.21119 -4382.38152 -4867.82815 303.92684 356.61959 -4.74547 + Hartree 3030.72640 3367.31244 3035.15540 178.94141 193.28344 -77.76645 + E(xc) -1795.60942 -1796.76315 -1796.51741 -0.14310 0.10698 -0.23798 + Local -3732.26105 -4702.22764 -3896.04622 -479.34703 -534.89670 83.41725 + n-local -429.75680 -399.75209 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--------------------------------------- +--------------------------------------- Iteration 3869( 8) --------------------------------------- +--------------------------------------- Iteration 3869( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.31924 -4403.15098 -4889.85830 264.05797 349.56684 -11.66759 + Hartree 3030.54887 3365.80925 3017.49182 171.59329 186.38413 -75.42031 + E(xc) -1795.45765 -1796.38374 -1796.19877 -0.07782 0.10475 -0.21087 + Local -3751.28661 -4682.52344 -3856.27581 -435.74559 -520.90807 86.84033 + n-local -427.91498 -402.10554 -410.94756 4.52576 8.07567 7.19765 + augment 215.96939 213.39879 214.74966 -0.14183 -1.85715 -0.29350 + Kinetic 7199.71387 7163.91977 7185.49848 1.71300 -33.37470 -3.05113 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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7) --------------------------------------- +--------------------------------------- Iteration 3873( 8) --------------------------------------- +--------------------------------------- Iteration 3873( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.33661 -4495.74122 -4983.39473 156.86722 352.14550 -57.14679 + Hartree 3041.94953 3343.62909 2956.03477 155.02172 177.50978 -61.07363 + E(xc) -1794.92963 -1794.90102 -1794.88356 -0.00670 0.08234 0.13119 + Local -3861.60834 -4575.28810 -3703.95733 -320.87181 -514.56118 111.29056 + n-local -418.04372 -410.16616 -415.38736 -0.12676 8.42005 0.87699 + augment 215.30633 213.73162 214.76156 0.38635 -1.85555 -0.05750 + Kinetic 7190.15693 7163.49773 7180.23030 9.66113 -33.98348 -1.73059 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3875( 3) --------------------------------------- +--------------------------------------- Iteration 3875( 4) --------------------------------------- +--------------------------------------- Iteration 3875( 5) --------------------------------------- +--------------------------------------- Iteration 3875( 6) --------------------------------------- +--------------------------------------- Iteration 3875( 7) --------------------------------------- +--------------------------------------- Iteration 3875( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4896.69581 -4525.65938 -4991.53134 140.29203 374.69122 -68.58497 + Hartree 3039.04835 3321.95822 2955.29901 147.37060 184.42377 -57.25512 + 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--------------------------------------- +--------------------------------------- Iteration 3879( 3) --------------------------------------- +--------------------------------------- Iteration 3879( 4) --------------------------------------- +--------------------------------------- Iteration 3879( 5) --------------------------------------- +--------------------------------------- Iteration 3879( 6) --------------------------------------- +--------------------------------------- Iteration 3879( 7) --------------------------------------- +--------------------------------------- Iteration 3879( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5020.75735 -4519.33656 -4885.09017 166.47999 378.74966 -14.74050 + Hartree 3002.95767 3285.97056 3016.97019 125.78801 194.26885 -44.37761 + 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--------------------------------------- +--------------------------------------- Iteration 3880( 6) --------------------------------------- +--------------------------------------- Iteration 3880( 7) --------------------------------------- +--------------------------------------- Iteration 3880( 8) --------------------------------------- +--------------------------------------- Iteration 3880( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5068.07451 -4512.82800 -4837.37392 179.57325 367.45705 15.89545 + Hartree 2990.09732 3281.43279 3040.69729 121.92901 192.68625 -36.20345 + E(xc) -1793.67382 -1794.08578 -1793.91481 -0.42091 0.01948 0.18228 + Local -3661.45383 -4486.38306 -3933.59209 -301.79542 -547.70118 24.16543 + n-local -426.79254 -406.61395 -411.82593 7.40468 8.68152 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--------------------------------------- +--------------------------------------- Iteration 3881( 8) --------------------------------------- +--------------------------------------- Iteration 3881( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5113.38601 -4509.72764 -4785.62353 191.67109 354.44105 52.13453 + Hartree 2976.96714 3278.87845 3065.12468 118.98091 189.59858 -25.44587 + E(xc) -1793.62714 -1794.20214 -1794.06253 -0.46321 0.05357 0.10921 + Local -3606.42592 -4485.80667 -4007.65154 -309.26646 -532.98289 -20.04521 + n-local -429.86292 -405.66155 -409.42197 8.42978 7.79196 5.29052 + augment 216.07260 213.08515 213.69134 -0.36958 -1.54256 -1.04323 + Kinetic 7199.26109 7155.68542 7168.61964 3.12568 -28.35707 -17.36341 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3883( 3) --------------------------------------- +--------------------------------------- Iteration 3883( 4) --------------------------------------- +--------------------------------------- Iteration 3883( 5) --------------------------------------- +--------------------------------------- Iteration 3883( 6) --------------------------------------- +--------------------------------------- Iteration 3883( 7) --------------------------------------- +--------------------------------------- Iteration 3883( 8) --------------------------------------- +--------------------------------------- Iteration 3883( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5178.41550 -4520.95846 -4684.89574 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Iteration 3885( 7) --------------------------------------- +--------------------------------------- Iteration 3885( 8) --------------------------------------- +--------------------------------------- Iteration 3885( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5186.94763 -4552.43000 -4615.51506 203.88136 319.77015 208.42940 + Hartree 2948.70437 3283.77600 3139.39999 104.54226 174.07143 32.10699 + E(xc) -1794.21764 -1794.71597 -1795.06973 -0.43529 0.09360 -0.23762 + Local -3509.75876 -4453.70307 -4241.24978 -304.99426 -483.70736 -224.54379 + n-local -432.89140 -409.54447 -401.10449 8.81536 6.64120 13.99603 + augment 216.57666 213.43353 213.23669 -0.45674 -1.47948 -1.59218 + Kinetic 7207.58087 7160.99941 7164.16845 -0.11741 -27.37146 -22.04116 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3890( 8) --------------------------------------- +--------------------------------------- Iteration 3890( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.70525 -4602.52995 -4684.20040 137.32890 356.06886 208.33870 + Hartree 2996.82889 3275.30701 3146.78986 54.51149 181.95980 66.94083 + E(xc) -1795.03091 -1794.84499 -1794.91773 -0.51646 -0.01774 0.04286 + Local -3707.52676 -4397.86743 -4187.72530 -189.31874 -522.17843 -266.32310 + n-local -422.18854 -413.39098 -411.19259 9.57272 9.51186 8.30078 + augment 216.16257 213.68411 214.30868 -0.41884 -1.82451 -1.10573 + Kinetic 7202.81060 7159.25827 7172.99044 0.49595 -31.80385 -16.41666 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -555.21351472 eV + + energy without entropy= -555.21351472 energy(sigma->0) = -555.21351472 +--------------------------------------- Iteration 3891( 1) --------------------------------------- +--------------------------------------- Iteration 3891( 2) --------------------------------------- +--------------------------------------- Iteration 3891( 3) --------------------------------------- +--------------------------------------- Iteration 3891( 4) --------------------------------------- +--------------------------------------- Iteration 3891( 5) --------------------------------------- +--------------------------------------- Iteration 3891( 6) --------------------------------------- +--------------------------------------- Iteration 3891( 7) --------------------------------------- +--------------------------------------- Iteration 3891( 8) --------------------------------------- +--------------------------------------- Iteration 3891( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 3892( 3) --------------------------------------- +--------------------------------------- Iteration 3892( 4) --------------------------------------- +--------------------------------------- Iteration 3892( 5) --------------------------------------- +--------------------------------------- Iteration 3892( 6) --------------------------------------- +--------------------------------------- Iteration 3892( 7) --------------------------------------- +--------------------------------------- Iteration 3892( 8) --------------------------------------- +--------------------------------------- Iteration 3892( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.48313 -4576.83875 -4752.08096 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Iteration 3894( 7) --------------------------------------- +--------------------------------------- Iteration 3894( 8) --------------------------------------- +--------------------------------------- Iteration 3894( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.72674 -4522.89552 -4796.92559 55.24027 386.10517 120.98835 + Hartree 3026.01841 3270.81655 3141.42591 11.76778 180.17821 69.67347 + E(xc) -1795.40042 -1795.41686 -1794.89838 -0.56124 -0.23318 0.51986 + Local -3787.52472 -4461.25782 -4084.24903 -68.23762 -544.96109 -192.75356 + n-local -419.19390 -404.63801 -419.18516 8.27267 13.66017 -1.55741 + augment 215.68539 212.68660 215.12954 -0.08819 -2.18835 -0.44664 + Kinetic 7200.43194 7149.91189 7190.06983 4.97778 -35.56501 -10.96623 + Fock 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.41273228 eV + + energy without entropy= -554.41273228 energy(sigma->0) = -554.41273228 +--------------------------------------- Iteration 3899( 1) --------------------------------------- +--------------------------------------- Iteration 3899( 2) --------------------------------------- +--------------------------------------- Iteration 3899( 3) --------------------------------------- +--------------------------------------- Iteration 3899( 4) --------------------------------------- +--------------------------------------- Iteration 3899( 5) --------------------------------------- +--------------------------------------- Iteration 3899( 6) --------------------------------------- +--------------------------------------- Iteration 3899( 7) --------------------------------------- +--------------------------------------- Iteration 3899( 8) --------------------------------------- +--------------------------------------- Iteration 3899( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5087.96755 -4361.49968 -4773.36724 -9.43250 317.90235 146.34961 + Hartree 3006.13418 3350.00243 3143.80201 7.08534 135.84206 75.73511 + E(xc) -1795.84838 -1796.61707 -1796.13738 -0.21186 -0.23084 0.41169 + Local -3659.74759 -4695.81560 -4109.18990 -4.39470 -434.12253 -221.77331 + n-local -428.79440 -397.29632 -414.25411 0.77766 12.91659 1.31623 + augment 216.10935 212.25080 215.09163 0.33734 -2.19634 -0.76975 + Kinetic 7207.43189 7150.40456 7196.96627 7.23919 -36.29035 -15.44250 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3901( 3) --------------------------------------- +--------------------------------------- Iteration 3901( 4) --------------------------------------- +--------------------------------------- Iteration 3901( 5) --------------------------------------- +--------------------------------------- Iteration 3901( 6) --------------------------------------- +--------------------------------------- Iteration 3901( 7) --------------------------------------- +--------------------------------------- Iteration 3901( 8) --------------------------------------- +--------------------------------------- Iteration 3901( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.61504 -4340.73098 -4731.43476 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+--------------------------------------- Iteration 3904( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.97955 -4385.38234 -4690.58564 74.26801 279.92950 180.93276 + Hartree 3030.38918 3414.06649 3144.67154 44.35299 133.07147 38.41353 + E(xc) -1798.24372 -1798.52011 -1798.77383 -0.15003 -0.04964 -0.03173 + Local -3726.17434 -4751.15359 -4181.07599 -116.58129 -398.68731 -207.26513 + n-local -425.41603 -405.27879 -404.15893 3.03141 9.25592 10.39750 + augment 216.37808 213.50049 214.38443 -0.43099 -1.89121 -1.42989 + Kinetic 7218.43275 7173.48413 7193.85353 -5.90706 -32.40630 -23.03085 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 28.15919 17.48910 35.08791 -1.41697 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1) --------------------------------------- +--------------------------------------- Iteration 3905( 2) --------------------------------------- +--------------------------------------- Iteration 3905( 3) --------------------------------------- +--------------------------------------- Iteration 3905( 4) --------------------------------------- +--------------------------------------- Iteration 3905( 5) --------------------------------------- +--------------------------------------- Iteration 3905( 6) --------------------------------------- +--------------------------------------- Iteration 3905( 7) --------------------------------------- +--------------------------------------- Iteration 3905( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.49523 -4411.52374 -4688.65791 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+--------------------------------------- Iteration 3906( 5) --------------------------------------- +--------------------------------------- Iteration 3906( 6) --------------------------------------- +--------------------------------------- Iteration 3906( 7) --------------------------------------- +--------------------------------------- Iteration 3906( 8) --------------------------------------- +--------------------------------------- Iteration 3906( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.25777 -4437.42799 -4692.97959 129.11882 308.59366 141.48963 + Hartree 3058.89743 3409.67788 3134.34814 48.08355 158.00389 10.12809 + E(xc) -1799.05204 -1798.92472 -1799.41057 -0.32226 -0.03554 -0.01211 + Local -3823.66448 -4701.58695 -4165.60033 -168.04752 -453.02185 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7) --------------------------------------- +--------------------------------------- Iteration 3907( 8) --------------------------------------- +--------------------------------------- Iteration 3907( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.85726 -4460.09785 -4702.96948 151.31899 326.70580 113.50155 + Hartree 3074.01011 3403.51797 3126.40066 46.67588 171.86684 -3.51742 + E(xc) -1799.33368 -1799.06291 -1799.59443 -0.41136 -0.03880 0.03987 + Local -3872.74930 -4674.96376 -4147.01604 -185.81301 -485.18962 -98.78320 + n-local -418.18265 -411.36228 -402.76556 10.09729 9.03777 8.07967 + augment 216.06512 214.28169 214.14817 -1.16315 -1.74215 -1.27868 + Kinetic 7219.99000 7184.80981 7191.45572 -15.32341 -30.59894 -22.31199 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3909( 3) --------------------------------------- +--------------------------------------- Iteration 3909( 4) --------------------------------------- +--------------------------------------- Iteration 3909( 5) --------------------------------------- +--------------------------------------- Iteration 3909( 6) --------------------------------------- +--------------------------------------- Iteration 3909( 7) --------------------------------------- +--------------------------------------- Iteration 3909( 8) --------------------------------------- +--------------------------------------- Iteration 3909( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.38097 -4488.03952 -4734.85819 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--------------------------------------- +--------------------------------------- Iteration 3910( 5) --------------------------------------- +--------------------------------------- Iteration 3910( 6) --------------------------------------- +--------------------------------------- Iteration 3910( 7) --------------------------------------- +--------------------------------------- Iteration 3910( 8) --------------------------------------- +--------------------------------------- Iteration 3910( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.55762 -4492.14451 -4752.99692 176.65302 368.24986 34.69092 + Hartree 3107.57393 3380.67181 3098.46182 35.69345 201.10029 -33.75937 + E(xc) -1799.51391 -1799.18328 -1799.51656 -0.56376 -0.05682 0.20148 + Local -3972.27961 -4620.33196 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Iteration 3911( 6) --------------------------------------- +--------------------------------------- Iteration 3911( 7) --------------------------------------- +--------------------------------------- Iteration 3911( 8) --------------------------------------- +--------------------------------------- Iteration 3911( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4864.22876 -4491.06527 -4769.94408 170.86778 373.95475 18.69347 + Hartree 3111.71403 3374.20016 3089.48337 32.56130 204.00362 -39.94929 + E(xc) -1799.32697 -1799.09354 -1799.31241 -0.55483 -0.06658 0.20888 + Local -3981.28242 -4613.45153 -4045.13596 -188.15046 -564.81943 26.56454 + n-local -414.42793 -409.51794 -405.70348 13.85934 9.72404 3.03384 + augment 215.83570 214.32541 214.00206 -1.43753 -1.71059 -0.78765 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.44385299 eV + + energy without entropy= -554.44385299 energy(sigma->0) = -554.44385299 +--------------------------------------- Iteration 3912( 1) --------------------------------------- +--------------------------------------- Iteration 3912( 2) --------------------------------------- +--------------------------------------- Iteration 3912( 3) --------------------------------------- +--------------------------------------- Iteration 3912( 4) --------------------------------------- +--------------------------------------- Iteration 3912( 5) --------------------------------------- +--------------------------------------- Iteration 3912( 6) --------------------------------------- +--------------------------------------- Iteration 3912( 7) --------------------------------------- +--------------------------------------- Iteration 3912( 8) --------------------------------------- +--------------------------------------- Iteration 3912( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.33730 -4487.21257 -4784.18819 159.75785 375.43407 9.29809 + Hartree 3112.15263 3368.58752 3080.99214 31.09062 203.37913 -44.44919 + E(xc) -1799.01655 -1798.91704 -1799.04224 -0.51054 -0.07932 0.18740 + Local -3978.45660 -4609.97277 -4023.04351 -177.27217 -565.50418 39.98892 + n-local -415.51670 -408.41729 -406.31246 12.87468 10.05517 3.02277 + augment 215.86279 214.22063 213.97300 -1.35380 -1.74307 -0.72624 + Kinetic 7219.02557 7185.33051 7186.71907 -17.48506 -30.69188 -15.37017 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 3913( 1) --------------------------------------- +--------------------------------------- Iteration 3913( 2) --------------------------------------- +--------------------------------------- Iteration 3913( 3) --------------------------------------- +--------------------------------------- Iteration 3913( 4) --------------------------------------- +--------------------------------------- Iteration 3913( 5) --------------------------------------- +--------------------------------------- Iteration 3913( 6) --------------------------------------- +--------------------------------------- Iteration 3913( 7) --------------------------------------- +--------------------------------------- Iteration 3913( 8) --------------------------------------- +--------------------------------------- Iteration 3913( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3914( 3) --------------------------------------- +--------------------------------------- Iteration 3914( 4) --------------------------------------- +--------------------------------------- Iteration 3914( 5) --------------------------------------- +--------------------------------------- Iteration 3914( 6) --------------------------------------- +--------------------------------------- Iteration 3914( 7) --------------------------------------- +--------------------------------------- Iteration 3914( 8) --------------------------------------- +--------------------------------------- Iteration 3914( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.94395 -4482.81420 -4803.56107 130.35476 367.85822 6.84119 + Hartree 3106.09226 3357.09830 3064.51029 34.66302 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.64018 -4510.22428 -4817.81158 106.35255 340.93958 27.89580 + Hartree 3099.04296 3328.85416 3038.23546 53.58083 164.25433 -39.32924 + E(xc) -1796.47082 -1797.01616 -1797.13128 -0.10093 -0.10299 0.05645 + Local -3917.36608 -4542.07255 -3947.75834 -158.28956 -490.81954 14.75697 + n-local -424.74090 -406.85656 -405.59945 4.15504 11.27598 5.19021 + augment 216.13550 213.84238 213.97916 -0.61075 -2.02491 -0.60668 + Kinetic 7208.55859 7172.74964 7180.33287 -9.71820 -35.15305 -11.02850 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.29188 16.04945 21.01967 -4.63101 -11.63061 -3.06501 + in kB 41.19021 28.38243 37.17195 -8.18965 -20.56799 -5.42028 + external pressure = 35.58 kB 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3918( 2) --------------------------------------- +--------------------------------------- Iteration 3918( 3) --------------------------------------- +--------------------------------------- Iteration 3918( 4) --------------------------------------- +--------------------------------------- Iteration 3918( 5) --------------------------------------- +--------------------------------------- Iteration 3918( 6) --------------------------------------- +--------------------------------------- Iteration 3918( 7) --------------------------------------- +--------------------------------------- Iteration 3918( 8) --------------------------------------- +--------------------------------------- Iteration 3918( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4920.10429 -4528.88343 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--------------------------------------- +--------------------------------------- Iteration 3919( 5) --------------------------------------- +--------------------------------------- Iteration 3919( 6) --------------------------------------- +--------------------------------------- Iteration 3919( 7) --------------------------------------- +--------------------------------------- Iteration 3919( 8) --------------------------------------- +--------------------------------------- Iteration 3919( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.20514 -4550.14880 -4830.54677 119.38007 323.55071 49.98261 + Hartree 3100.92895 3298.55241 3019.99415 68.35249 143.17342 -26.92135 + E(xc) -1795.46318 -1796.05505 -1796.30030 -0.06602 -0.08662 0.01484 + Local -3918.42157 -4471.90995 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Iteration 3920( 6) --------------------------------------- +--------------------------------------- Iteration 3920( 7) --------------------------------------- +--------------------------------------- Iteration 3920( 8) --------------------------------------- +--------------------------------------- Iteration 3920( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.16110 -4571.85145 -4841.18855 133.57003 318.41286 59.94617 + Hartree 3102.45027 3279.60319 3011.98054 74.82438 135.17826 -20.08746 + E(xc) -1794.94124 -1795.52895 -1795.80447 -0.08473 -0.07412 -0.00159 + Local -3923.21066 -4431.04326 -3899.71031 -206.87441 -437.41244 -36.49882 + n-local -426.58380 -409.10131 -405.50671 3.71836 11.75123 6.35558 + augment 215.88003 213.69065 214.06065 -0.45206 -2.24406 -0.54165 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.51710362 eV + + energy without entropy= -554.51710362 energy(sigma->0) = -554.51710362 +--------------------------------------- Iteration 3921( 1) --------------------------------------- +--------------------------------------- Iteration 3921( 2) --------------------------------------- +--------------------------------------- Iteration 3921( 3) --------------------------------------- +--------------------------------------- Iteration 3921( 4) --------------------------------------- +--------------------------------------- Iteration 3921( 5) --------------------------------------- +--------------------------------------- Iteration 3921( 6) --------------------------------------- +--------------------------------------- Iteration 3921( 7) --------------------------------------- +--------------------------------------- Iteration 3921( 8) 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+--------------------------------------- Iteration 3922( 1) --------------------------------------- +--------------------------------------- Iteration 3922( 2) --------------------------------------- +--------------------------------------- Iteration 3922( 3) --------------------------------------- +--------------------------------------- Iteration 3922( 4) --------------------------------------- +--------------------------------------- Iteration 3922( 5) --------------------------------------- +--------------------------------------- Iteration 3922( 6) --------------------------------------- +--------------------------------------- Iteration 3922( 7) --------------------------------------- +--------------------------------------- Iteration 3922( 8) --------------------------------------- +--------------------------------------- Iteration 3922( 9) --------------------------------------- +--------------------------------------- Iteration 3922( 10) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 3923( 3) --------------------------------------- +--------------------------------------- Iteration 3923( 4) --------------------------------------- +--------------------------------------- Iteration 3923( 5) --------------------------------------- +--------------------------------------- Iteration 3923( 6) --------------------------------------- +--------------------------------------- Iteration 3923( 7) --------------------------------------- +--------------------------------------- Iteration 3923( 8) --------------------------------------- +--------------------------------------- Iteration 3923( 9) --------------------------------------- +--------------------------------------- Iteration 3923( 10) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3924( 3) --------------------------------------- +--------------------------------------- Iteration 3924( 4) --------------------------------------- +--------------------------------------- Iteration 3924( 5) --------------------------------------- +--------------------------------------- Iteration 3924( 6) --------------------------------------- +--------------------------------------- Iteration 3924( 7) --------------------------------------- +--------------------------------------- Iteration 3924( 8) --------------------------------------- +--------------------------------------- Iteration 3924( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.89201 -4646.94328 -4883.88547 214.29862 328.58693 66.88365 + Hartree 3099.59176 3193.42497 3010.04029 94.57314 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--------------------------------------- +--------------------------------------- Iteration 3926( 8) --------------------------------------- +--------------------------------------- Iteration 3926( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4883.91563 -4696.09539 -4870.36124 253.09515 331.35584 58.59168 + Hartree 3089.16376 3158.56822 3032.00716 107.98183 136.25884 12.58063 + E(xc) -1792.80792 -1793.67018 -1793.18947 -0.43005 0.01276 0.27807 + Local -3938.54470 -4179.02137 -3898.95246 -352.48360 -449.40413 -72.77868 + n-local -424.34095 -407.26089 -415.18824 11.20837 11.46120 0.86338 + augment 214.98488 213.28692 214.42170 -0.78355 -2.23122 -0.17354 + Kinetic 7180.59980 7157.01470 7175.55770 -6.19725 -38.86666 -6.76470 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 3930( 7) --------------------------------------- +--------------------------------------- Iteration 3930( 8) --------------------------------------- +--------------------------------------- Iteration 3930( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.76811 -4830.38980 -4761.52211 305.30648 288.81990 65.31372 + Hartree 3063.38854 3128.87843 3091.94218 162.88023 127.91815 21.74842 + E(xc) -1793.11277 -1793.49012 -1793.16090 -0.44878 0.13597 0.39623 + Local -3936.13703 -4028.02191 -4060.34840 -463.62756 -403.84839 -88.37145 + n-local -418.71945 -415.13841 -413.78899 11.66088 8.17816 -0.43418 + augment 214.62569 214.15475 214.20190 -0.67919 -1.78961 -0.29325 + Kinetic 7174.88160 7167.73065 7170.68574 -3.04704 -33.08174 -9.23042 + Fock 0.00000 0.00000 0.00000 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Iteration 3933( 4) --------------------------------------- +--------------------------------------- Iteration 3933( 5) --------------------------------------- +--------------------------------------- Iteration 3933( 6) --------------------------------------- +--------------------------------------- Iteration 3933( 7) --------------------------------------- +--------------------------------------- Iteration 3933( 8) --------------------------------------- +--------------------------------------- Iteration 3933( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4862.68056 -4882.20905 -4673.22563 337.52472 244.95121 89.18953 + Hartree 3050.13641 3137.84860 3122.67983 219.14450 110.55340 21.85334 + E(xc) -1793.94775 -1794.13146 -1794.06113 -0.30383 0.15712 0.33862 + Local 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Iteration 3934( 6) --------------------------------------- +--------------------------------------- Iteration 3934( 7) --------------------------------------- +--------------------------------------- Iteration 3934( 8) --------------------------------------- +--------------------------------------- Iteration 3934( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4873.23612 -4881.61606 -4655.75747 349.15144 234.99641 96.74638 + Hartree 3047.92029 3142.63184 3126.97202 234.89052 106.27482 19.55602 + E(xc) -1794.12836 -1794.37457 -1794.33756 -0.26081 0.15628 0.30193 + Local -3899.99548 -3999.88692 -4192.65387 -585.31120 -332.32254 -113.72547 + n-local -418.72950 -419.87194 -408.46075 7.97308 6.63490 2.91194 + augment 214.82176 215.04605 214.18807 -0.35036 -1.58542 -0.72033 + 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ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.27157804 eV + + energy without entropy= -554.27157804 energy(sigma->0) = -554.27157804 +--------------------------------------- Iteration 3935( 1) --------------------------------------- +--------------------------------------- Iteration 3935( 2) --------------------------------------- +--------------------------------------- Iteration 3935( 3) --------------------------------------- +--------------------------------------- Iteration 3935( 4) --------------------------------------- +--------------------------------------- Iteration 3935( 5) --------------------------------------- +--------------------------------------- Iteration 3935( 6) --------------------------------------- +--------------------------------------- Iteration 3935( 7) --------------------------------------- +--------------------------------------- Iteration 3935( 8) --------------------------------------- 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Iteration 3936( 1) --------------------------------------- +--------------------------------------- Iteration 3936( 2) --------------------------------------- +--------------------------------------- Iteration 3936( 3) --------------------------------------- +--------------------------------------- Iteration 3936( 4) --------------------------------------- +--------------------------------------- Iteration 3936( 5) --------------------------------------- +--------------------------------------- Iteration 3936( 6) --------------------------------------- +--------------------------------------- Iteration 3936( 7) --------------------------------------- +--------------------------------------- Iteration 3936( 8) --------------------------------------- +--------------------------------------- Iteration 3936( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 3938( 5) --------------------------------------- +--------------------------------------- Iteration 3938( 6) --------------------------------------- +--------------------------------------- Iteration 3938( 7) --------------------------------------- +--------------------------------------- Iteration 3938( 8) --------------------------------------- +--------------------------------------- Iteration 3938( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.04090 -4822.43487 -4676.81877 381.95501 248.09710 97.96807 + Hartree 3055.03101 3159.74811 3119.11805 259.23858 115.72745 -10.57105 + E(xc) -1794.61193 -1795.06979 -1795.05983 -0.21314 0.15144 0.14990 + Local -3887.82579 -4072.01872 -4166.86354 -641.71817 -354.32376 -80.59988 + n-local -422.75607 -418.76087 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drift: 0.067158 0.194240 -0.000381 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.84892301 eV + + energy without entropy= -554.84892301 energy(sigma->0) = -554.84892301 +--------------------------------------- Iteration 3943( 1) --------------------------------------- +--------------------------------------- Iteration 3943( 2) --------------------------------------- +--------------------------------------- Iteration 3943( 3) --------------------------------------- +--------------------------------------- Iteration 3943( 4) --------------------------------------- +--------------------------------------- Iteration 3943( 5) --------------------------------------- +--------------------------------------- Iteration 3943( 6) --------------------------------------- +--------------------------------------- Iteration 3943( 7) --------------------------------------- +--------------------------------------- Iteration 3943( 8) --------------------------------------- +--------------------------------------- Iteration 3943( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.62141 -4644.94885 -4833.71093 372.23640 350.29992 12.69924 + Hartree 3042.44257 3231.14684 3085.16293 241.11911 154.14877 -88.15871 + E(xc) -1795.08387 -1795.38040 -1794.90177 -0.27383 -0.05384 0.13535 + Local -3878.77671 -4310.32692 -3990.76882 -611.73973 -486.41680 83.62126 + n-local -417.34471 -411.28359 -418.64433 7.79988 12.45865 7.11432 + augment 214.80891 214.43287 215.27099 -0.24914 -2.31324 -1.15448 + Kinetic 7178.33102 7172.00200 7187.05768 3.04271 -38.72848 -20.90697 + Fock 0.00000 0.00000 0.00000 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Iteration 3946( 4) --------------------------------------- +--------------------------------------- Iteration 3946( 5) --------------------------------------- +--------------------------------------- Iteration 3946( 6) --------------------------------------- +--------------------------------------- Iteration 3946( 7) --------------------------------------- +--------------------------------------- Iteration 3946( 8) --------------------------------------- +--------------------------------------- Iteration 3946( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.58900 -4537.25226 -4886.42238 352.15553 373.38989 -40.01096 + Hartree 3015.55906 3307.14960 3056.33316 236.75338 160.35468 -120.00649 + E(xc) -1794.71237 -1794.89296 -1794.50024 -0.27952 -0.16331 0.14645 + Local 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Iteration 3947( 6) --------------------------------------- +--------------------------------------- Iteration 3947( 7) --------------------------------------- +--------------------------------------- Iteration 3947( 8) --------------------------------------- +--------------------------------------- Iteration 3947( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.85344 -4512.00188 -4888.33668 343.68853 367.89169 -52.46307 + Hartree 3010.03143 3330.15987 3046.17639 234.15958 158.62679 -123.26647 + E(xc) -1794.61326 -1794.77246 -1794.51803 -0.27657 -0.18634 0.16484 + Local -3796.45329 -4543.57473 -3894.57779 -579.03407 -506.16096 182.59776 + n-local -416.72838 -408.75784 -416.05945 6.55263 14.86617 4.91965 + augment 214.51378 213.64030 214.52524 -0.06482 -2.50126 -0.88010 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.83067000 eV + + energy without entropy= -554.83067000 energy(sigma->0) = -554.83067000 +--------------------------------------- Iteration 3948( 1) --------------------------------------- +--------------------------------------- Iteration 3948( 2) --------------------------------------- +--------------------------------------- Iteration 3948( 3) --------------------------------------- +--------------------------------------- Iteration 3948( 4) --------------------------------------- +--------------------------------------- Iteration 3948( 5) --------------------------------------- +--------------------------------------- Iteration 3948( 6) --------------------------------------- +--------------------------------------- Iteration 3948( 7) --------------------------------------- +--------------------------------------- Iteration 3948( 8) --------------------------------------- +--------------------------------------- Iteration 3948( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.99979 -4492.17122 -4885.51124 334.00272 355.81249 -61.61367 + Hartree 3007.59605 3349.74654 3035.30506 229.37019 155.21835 -122.65894 + E(xc) -1794.53396 -1794.68734 -1794.59403 -0.27749 -0.19624 0.19322 + Local -3779.81199 -4584.25255 -3883.78105 -565.14615 -491.41099 189.90244 + n-local -417.48754 -408.83526 -413.67274 6.36298 14.66397 3.97628 + augment 214.52217 213.48425 214.26012 -0.01892 -2.45745 -0.79244 + Kinetic 7183.54390 7166.96572 7181.85456 5.53254 -39.12371 -17.29819 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.60166 7.02296 10.63350 9.82587 -7.49358 -8.29130 + in kB 25.82212 12.41965 18.80467 17.37642 -13.25192 -14.66264 + external pressure = 19.02 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.278325 -3.952552 0.080679 + 4.62421 4.75269 3.13840 -1.305451 0.449808 0.277273 + -4.81952 8.50324 6.96974 0.017564 -3.158226 -0.869770 + -0.24863 1.66724 2.82379 0.364582 -0.519725 -0.628293 + 2.61864 2.41571 9.71852 0.376634 0.068697 -1.668856 + -3.43491 7.94055 9.54255 -0.775693 3.385975 0.774582 + 7.56018 0.37349 4.78802 1.430013 -0.936484 1.423653 + 2.99405 3.84930 5.41774 0.308797 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+--------------------------------------- Iteration 3949( 1) --------------------------------------- +--------------------------------------- Iteration 3949( 2) --------------------------------------- +--------------------------------------- Iteration 3949( 3) --------------------------------------- +--------------------------------------- Iteration 3949( 4) --------------------------------------- +--------------------------------------- Iteration 3949( 5) --------------------------------------- +--------------------------------------- Iteration 3949( 6) --------------------------------------- +--------------------------------------- Iteration 3949( 7) --------------------------------------- +--------------------------------------- Iteration 3949( 8) --------------------------------------- +--------------------------------------- Iteration 3949( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3950( 3) --------------------------------------- +--------------------------------------- Iteration 3950( 4) --------------------------------------- +--------------------------------------- Iteration 3950( 5) --------------------------------------- +--------------------------------------- Iteration 3950( 6) --------------------------------------- +--------------------------------------- Iteration 3950( 7) --------------------------------------- +--------------------------------------- Iteration 3950( 8) --------------------------------------- +--------------------------------------- Iteration 3950( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.50818 -4460.33472 -4879.63331 309.52115 315.43781 -67.22306 + Hartree 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Iteration 3951( 5) --------------------------------------- +--------------------------------------- Iteration 3951( 6) --------------------------------------- +--------------------------------------- Iteration 3951( 7) --------------------------------------- +--------------------------------------- Iteration 3951( 8) --------------------------------------- +--------------------------------------- Iteration 3951( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.41472 -4442.34424 -4883.14545 294.69373 290.27842 -61.80958 + Hartree 3020.69285 3390.55919 2994.15498 199.13835 137.35486 -101.52842 + E(xc) -1794.51729 -1794.75512 -1795.08040 -0.29136 -0.14494 0.28687 + Local -3764.33102 -4676.27387 -3837.69253 -495.66436 -412.59289 164.45698 + n-local -421.40097 -408.19569 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--------------------------------------- +--------------------------------------- Iteration 3952( 8) --------------------------------------- +--------------------------------------- Iteration 3952( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.27820 -4419.53957 -4893.88314 278.97092 264.57194 -49.99713 + Hartree 3029.88570 3401.83819 2977.63862 185.95241 129.98828 -89.74236 + E(xc) -1794.63189 -1794.93017 -1795.32463 -0.28465 -0.11685 0.29501 + Local -3769.85457 -4709.23917 -3809.46232 -466.57622 -381.20749 139.96851 + n-local -422.79662 -407.26451 -406.40217 6.20055 10.20051 1.54477 + augment 214.99241 212.92178 213.78251 0.05567 -1.98474 -0.60820 + Kinetic 7194.09158 7162.56970 7180.66878 6.32806 -33.16331 -14.83230 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.16743 -4390.99446 -4912.21098 263.76256 240.48278 -31.74031 + Hartree 3039.41381 3413.90153 2961.02796 173.38495 122.73940 -76.57781 + E(xc) -1794.81980 -1795.18189 -1795.59850 -0.26850 -0.09128 0.28271 + Local -3778.34835 -4747.84990 -3774.70033 -438.70531 -351.36383 108.34530 + n-local -423.81939 -405.91073 -405.85833 5.95952 8.84599 1.93528 + augment 215.17473 212.78312 213.86615 0.05490 -1.84119 -0.64472 + Kinetic 7196.86245 7160.85249 7182.49682 6.08372 -31.47185 -14.92334 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.06884 4.37297 25.79560 10.27184 -12.69998 -13.32290 + in kB 19.57455 7.73332 45.61788 18.16509 -22.45911 -23.56070 + external pressure = 24.31 kB 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--------------------------------------- +--------------------------------------- Iteration 3954( 3) --------------------------------------- +--------------------------------------- Iteration 3954( 4) --------------------------------------- +--------------------------------------- Iteration 3954( 5) --------------------------------------- +--------------------------------------- Iteration 3954( 6) --------------------------------------- +--------------------------------------- Iteration 3954( 7) --------------------------------------- +--------------------------------------- Iteration 3954( 8) --------------------------------------- +--------------------------------------- Iteration 3954( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.08523 -4357.46421 -4936.92416 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7) --------------------------------------- +--------------------------------------- Iteration 3956( 8) --------------------------------------- +--------------------------------------- Iteration 3956( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.84746 -4284.67003 -4994.33074 235.53595 193.73678 51.33488 + Hartree 3058.67925 3458.46695 2925.93552 150.44735 105.71789 -34.27825 + E(xc) -1795.75690 -1796.16817 -1796.44792 -0.20611 -0.04740 0.16957 + Local -3808.40308 -4890.15216 -3664.50300 -387.57919 -290.25086 -13.64500 + n-local -423.96372 -401.67558 -408.93738 5.04418 6.12955 5.05364 + augment 215.66475 212.54427 214.54841 0.01057 -1.49040 -0.94748 + Kinetic 7203.14491 7155.96570 7192.05921 4.93194 -27.29923 -17.86075 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3958( 3) --------------------------------------- +--------------------------------------- Iteration 3958( 4) --------------------------------------- +--------------------------------------- Iteration 3958( 5) --------------------------------------- +--------------------------------------- Iteration 3958( 6) --------------------------------------- +--------------------------------------- Iteration 3958( 7) --------------------------------------- +--------------------------------------- Iteration 3958( 8) --------------------------------------- +--------------------------------------- Iteration 3958( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4971.61678 -4225.03306 -5038.60239 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+--------------------------------------- Iteration 3959( 5) --------------------------------------- +--------------------------------------- Iteration 3959( 6) --------------------------------------- +--------------------------------------- Iteration 3959( 7) --------------------------------------- +--------------------------------------- Iteration 3959( 8) --------------------------------------- +--------------------------------------- Iteration 3959( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.95110 -4207.76031 -5048.94377 241.59234 198.79721 136.65680 + Hartree 3062.09630 3502.93999 2932.36057 155.61063 97.55739 5.96445 + E(xc) -1796.64074 -1796.87240 -1797.01698 -0.19809 -0.12991 0.12123 + Local -3838.78595 -5006.28734 -3624.93406 -398.73663 -285.70520 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Iteration 3960( 7) --------------------------------------- +--------------------------------------- Iteration 3960( 8) --------------------------------------- +--------------------------------------- Iteration 3960( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4947.62529 -4201.52807 -5050.07665 247.87649 209.38108 156.83835 + Hartree 3062.59299 3511.41097 2941.97969 161.31644 96.56166 18.28066 + E(xc) -1796.75433 -1796.93013 -1797.07372 -0.20506 -0.18774 0.14504 + Local -3850.10192 -5021.04957 -3634.72592 -410.78736 -294.05066 -165.68735 + n-local -421.19925 -402.25536 -415.28304 5.03408 8.30719 8.14444 + augment 215.86075 212.83320 215.57324 -0.01815 -1.50279 -1.38317 + Kinetic 7203.92589 7155.40283 7202.02667 4.81469 -27.02026 -23.81778 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -555.15515331 eV + + energy without entropy= -555.15515331 energy(sigma->0) = -555.15515331 +--------------------------------------- Iteration 3961( 1) --------------------------------------- +--------------------------------------- Iteration 3961( 2) --------------------------------------- +--------------------------------------- Iteration 3961( 3) --------------------------------------- +--------------------------------------- Iteration 3961( 4) --------------------------------------- +--------------------------------------- Iteration 3961( 5) --------------------------------------- +--------------------------------------- Iteration 3961( 6) --------------------------------------- +--------------------------------------- Iteration 3961( 7) --------------------------------------- +--------------------------------------- Iteration 3961( 8) --------------------------------------- +--------------------------------------- Iteration 3961( 9) 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--------------------------------------- +--------------------------------------- Iteration 3964( 6) --------------------------------------- +--------------------------------------- Iteration 3964( 7) --------------------------------------- +--------------------------------------- Iteration 3964( 8) --------------------------------------- +--------------------------------------- Iteration 3964( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.78570 -4265.30510 -4983.12580 265.33388 253.73560 182.70141 + Hartree 3078.20749 3496.39618 2986.54335 174.40525 103.63896 53.37644 + E(xc) -1796.78195 -1796.97305 -1797.18369 -0.29464 -0.32275 0.32870 + Local -3905.16839 -4947.99595 -3742.88283 -440.80259 -342.56591 -226.91960 + n-local -419.79078 -404.89001 -412.97640 5.69211 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--------------------------------------- +--------------------------------------- Iteration 3965( 8) --------------------------------------- +--------------------------------------- Iteration 3965( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.56455 -4292.08931 -4956.10514 262.32396 261.64276 178.71409 + Hartree 3084.55277 3482.81842 2995.17773 170.53913 108.43884 56.61010 + E(xc) -1796.73206 -1797.00494 -1797.22496 -0.32807 -0.30214 0.36486 + Local -3914.67492 -4909.03383 -3776.26768 -433.56310 -355.50057 -226.85638 + n-local -420.13635 -404.76037 -411.13713 5.96987 11.57067 5.04664 + augment 215.50295 213.23573 214.98172 0.11328 -1.82797 -1.33051 + Kinetic 7202.41190 7164.64935 7197.06319 7.78808 -30.85422 -24.66848 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3967( 3) --------------------------------------- +--------------------------------------- Iteration 3967( 4) --------------------------------------- +--------------------------------------- Iteration 3967( 5) --------------------------------------- +--------------------------------------- Iteration 3967( 6) --------------------------------------- +--------------------------------------- Iteration 3967( 7) --------------------------------------- +--------------------------------------- Iteration 3967( 8) --------------------------------------- +--------------------------------------- Iteration 3967( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.24816 -4349.32913 -4899.93931 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Iteration 3969( 7) --------------------------------------- +--------------------------------------- Iteration 3969( 8) --------------------------------------- +--------------------------------------- Iteration 3969( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.69240 -4408.22323 -4849.53871 207.69817 286.47946 154.92200 + Hartree 3090.79481 3407.31586 3018.75728 128.62158 127.47348 50.11955 + E(xc) -1795.81321 -1796.38845 -1796.58265 -0.38390 -0.17196 0.37703 + Local -3892.17087 -4720.40502 -3897.86216 -336.71564 -399.35392 -200.45559 + n-local -424.52926 -405.88492 -406.02927 6.12961 10.44978 3.82997 + augment 215.65689 213.34667 214.17117 0.21184 -1.90116 -1.10427 + Kinetic 7202.85834 7164.99671 7186.37284 9.13640 -32.70857 -20.60111 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 3971( 3) --------------------------------------- +--------------------------------------- Iteration 3971( 4) --------------------------------------- +--------------------------------------- Iteration 3971( 5) --------------------------------------- +--------------------------------------- Iteration 3971( 6) --------------------------------------- +--------------------------------------- Iteration 3971( 7) --------------------------------------- +--------------------------------------- Iteration 3971( 8) --------------------------------------- +--------------------------------------- Iteration 3971( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.55676 -4462.21708 -4810.21677 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Iteration 3973( 7) --------------------------------------- +--------------------------------------- Iteration 3973( 8) --------------------------------------- +--------------------------------------- Iteration 3973( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4976.41761 -4505.90788 -4783.84687 149.98661 276.75247 158.59502 + Hartree 3059.11196 3345.41810 3043.01606 100.66603 126.30409 27.34143 + E(xc) -1795.38559 -1795.67478 -1795.82518 -0.21880 -0.07413 0.07613 + Local -3824.00140 -4562.81345 -3984.43649 -253.77144 -387.92208 -180.50919 + n-local -422.79465 -407.81898 -405.51508 3.34238 9.20664 8.53159 + augment 215.67932 213.25231 213.79032 0.24400 -1.88248 -1.10255 + Kinetic 7203.40186 7161.54637 7180.16084 7.72875 -33.07151 -16.94950 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.77739784 eV + + energy without entropy= -554.77739784 energy(sigma->0) = -554.77739784 +--------------------------------------- Iteration 3974( 1) --------------------------------------- +--------------------------------------- Iteration 3974( 2) --------------------------------------- +--------------------------------------- Iteration 3974( 3) --------------------------------------- +--------------------------------------- Iteration 3974( 4) --------------------------------------- +--------------------------------------- Iteration 3974( 5) --------------------------------------- +--------------------------------------- Iteration 3974( 6) --------------------------------------- +--------------------------------------- Iteration 3974( 7) --------------------------------------- +--------------------------------------- Iteration 3974( 8) --------------------------------------- +--------------------------------------- Iteration 3974( 9) 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--------------------------------------- +--------------------------------------- Iteration 3977( 6) --------------------------------------- +--------------------------------------- Iteration 3977( 7) --------------------------------------- +--------------------------------------- Iteration 3977( 8) --------------------------------------- +--------------------------------------- Iteration 3977( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.64571 -4541.66415 -4786.03366 207.98615 253.21126 120.24328 + Hartree 3030.20271 3323.35048 3062.61623 130.87111 124.67370 -15.31359 + E(xc) -1795.53123 -1795.31724 -1795.43523 -0.28552 -0.00656 -0.06747 + Local -3795.18276 -4506.22081 -4003.57821 -338.38602 -365.45300 -97.95985 + n-local -417.98592 -410.32191 -409.34110 6.19374 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--------------------------------------- +--------------------------------------- Iteration 3978( 8) --------------------------------------- +--------------------------------------- Iteration 3978( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.39951 -4534.15169 -4794.76830 237.09555 254.40669 93.46426 + Hartree 3026.90995 3322.72290 3065.92062 143.72255 127.39671 -31.54817 + E(xc) -1795.56151 -1795.32136 -1795.40448 -0.34408 -0.01492 -0.04937 + Local -3790.79727 -4512.40608 -3999.06741 -378.33985 -369.66246 -55.12658 + n-local -418.10176 -410.34274 -410.96955 7.83806 7.89387 9.71197 + augment 215.66605 213.15045 214.18764 -0.28368 -1.74065 -1.10809 + Kinetic 7203.21189 7157.24959 7181.86023 2.11885 -30.11455 -16.74747 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3980( 3) --------------------------------------- +--------------------------------------- Iteration 3980( 4) --------------------------------------- +--------------------------------------- Iteration 3980( 5) --------------------------------------- +--------------------------------------- Iteration 3980( 6) --------------------------------------- +--------------------------------------- Iteration 3980( 7) --------------------------------------- +--------------------------------------- Iteration 3980( 8) --------------------------------------- +--------------------------------------- Iteration 3980( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4985.48521 -4498.52419 -4811.61172 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7) --------------------------------------- +--------------------------------------- Iteration 3982( 8) --------------------------------------- +--------------------------------------- Iteration 3982( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.94787 -4450.44201 -4819.69029 336.16115 300.12461 -51.39985 + Hartree 3022.32536 3323.12564 3090.99942 189.96974 153.49658 -113.58435 + E(xc) -1796.05208 -1796.30689 -1795.98353 -0.46755 -0.01501 0.07751 + Local -3748.17574 -4587.70288 -4004.45244 -517.68256 -440.50907 170.11085 + n-local -421.86433 -402.98820 -414.64883 11.80848 8.87516 5.64156 + augment 215.96790 212.82556 214.90193 -0.76492 -1.83648 -0.90694 + Kinetic 7206.79008 7155.17933 7190.11481 -3.94459 -31.78067 -16.07343 + Fock 0.00000 0.00000 0.00000 0.00000 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3984( 1) --------------------------------------- +--------------------------------------- Iteration 3984( 2) --------------------------------------- +--------------------------------------- Iteration 3984( 3) --------------------------------------- +--------------------------------------- Iteration 3984( 4) --------------------------------------- +--------------------------------------- Iteration 3984( 5) --------------------------------------- +--------------------------------------- Iteration 3984( 6) --------------------------------------- +--------------------------------------- Iteration 3984( 7) --------------------------------------- +--------------------------------------- Iteration 3984( 8) --------------------------------------- +--------------------------------------- Iteration 3984( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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7) --------------------------------------- +--------------------------------------- Iteration 3987( 8) --------------------------------------- +--------------------------------------- Iteration 3987( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.62949 -4431.28257 -4755.01883 323.46188 382.44309 -151.84404 + Hartree 3003.10357 3301.76675 3147.10258 202.01868 169.19462 -182.27684 + E(xc) -1796.74145 -1797.52662 -1796.96417 -0.19437 -0.15035 -0.04727 + Local -3664.00854 -4581.38302 -4128.13965 -520.95998 -529.90936 339.02833 + n-local -426.25221 -397.74929 -413.82116 7.26831 13.62941 5.74564 + augment 216.20575 212.90265 215.02214 -0.63662 -2.33735 -0.87512 + Kinetic 7207.86285 7161.35421 7194.86746 -4.59078 -38.97265 -15.39676 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 3989( 3) --------------------------------------- +--------------------------------------- Iteration 3989( 4) --------------------------------------- +--------------------------------------- Iteration 3989( 5) --------------------------------------- +--------------------------------------- Iteration 3989( 6) --------------------------------------- +--------------------------------------- Iteration 3989( 7) --------------------------------------- +--------------------------------------- Iteration 3989( 8) --------------------------------------- +--------------------------------------- Iteration 3989( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5077.29436 -4492.43752 -4696.37063 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--------------------------------------- +--------------------------------------- Iteration 3990( 5) --------------------------------------- +--------------------------------------- Iteration 3990( 6) --------------------------------------- +--------------------------------------- Iteration 3990( 7) --------------------------------------- +--------------------------------------- Iteration 3990( 8) --------------------------------------- +--------------------------------------- Iteration 3990( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5066.48253 -4533.86988 -4667.13190 287.79832 365.03776 -144.49392 + Hartree 2983.00009 3281.00423 3183.93259 187.93372 153.01424 -180.50935 + E(xc) -1797.24381 -1797.66871 -1797.52167 -0.02001 -0.05332 -0.20924 + Local -3652.92080 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Iteration 3991( 6) --------------------------------------- +--------------------------------------- Iteration 3991( 7) --------------------------------------- +--------------------------------------- Iteration 3991( 8) --------------------------------------- +--------------------------------------- Iteration 3991( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.69229 -4578.64835 -4641.81660 280.69829 350.90784 -141.61455 + Hartree 2978.32124 3272.40824 3193.50262 181.19480 147.28847 -177.12415 + E(xc) -1797.34318 -1797.56907 -1797.60480 0.00117 0.00777 -0.23321 + Local -3662.39064 -4421.10653 -4280.14033 -461.05685 -477.82498 322.82047 + n-local -419.96829 -406.35724 -406.70922 3.86783 11.55970 7.67316 + augment 215.51045 213.74100 214.51133 -0.41334 -2.37339 -0.82797 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.88988735 eV + + energy without entropy= -554.88988735 energy(sigma->0) = -554.88988735 +--------------------------------------- Iteration 3992( 1) --------------------------------------- +--------------------------------------- Iteration 3992( 2) --------------------------------------- +--------------------------------------- Iteration 3992( 3) --------------------------------------- +--------------------------------------- Iteration 3992( 4) --------------------------------------- +--------------------------------------- Iteration 3992( 5) --------------------------------------- +--------------------------------------- Iteration 3992( 6) --------------------------------------- +--------------------------------------- Iteration 3992( 7) --------------------------------------- +--------------------------------------- Iteration 3992( 8) --------------------------------------- +--------------------------------------- Iteration 3992( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.24724 -4622.77941 -4623.30014 277.22329 336.53692 -141.43054 + Hartree 2975.95762 3263.17035 3200.30526 173.77433 142.47945 -174.03602 + E(xc) -1797.37709 -1797.39520 -1797.60866 -0.00662 0.06063 -0.23737 + Local -3678.65864 -4372.54274 -4303.42226 -449.88205 -459.87128 318.88190 + n-local -417.70898 -409.15612 -405.43773 4.04375 10.68102 7.45848 + augment 215.24631 213.96557 214.38502 -0.42912 -2.34613 -0.79328 + Kinetic 7198.63858 7179.35102 7190.54411 -5.12604 -42.43022 -12.48115 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.62337 11.38628 32.23841 -0.40247 -14.88960 -2.63797 + in kB 43.54486 20.13592 57.01158 -0.71175 -26.33131 -4.66509 + external pressure = 40.23 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.593407 1.486662 -0.080951 + 4.63908 4.97146 3.04710 -0.628255 -1.516238 0.146978 + -4.84903 8.45740 6.71784 -2.118218 -0.686687 1.885862 + -0.26196 1.70702 2.80214 -2.571194 0.654954 -2.640650 + 2.69499 2.55579 9.58857 -0.058212 -2.103507 0.328165 + -3.52325 8.11725 9.45508 -1.339494 -0.579687 0.666000 + 7.49529 0.32556 4.70355 -0.688790 -0.349987 -0.079918 + 3.08262 3.91150 5.27273 0.143457 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+--------------------------------------- Iteration 3993( 1) --------------------------------------- +--------------------------------------- Iteration 3993( 2) --------------------------------------- +--------------------------------------- Iteration 3993( 3) --------------------------------------- +--------------------------------------- Iteration 3993( 4) --------------------------------------- +--------------------------------------- Iteration 3993( 5) --------------------------------------- +--------------------------------------- Iteration 3993( 6) --------------------------------------- +--------------------------------------- Iteration 3993( 7) --------------------------------------- +--------------------------------------- Iteration 3993( 8) --------------------------------------- +--------------------------------------- Iteration 3993( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 3994( 3) --------------------------------------- +--------------------------------------- Iteration 3994( 4) --------------------------------------- +--------------------------------------- Iteration 3994( 5) --------------------------------------- +--------------------------------------- Iteration 3994( 6) --------------------------------------- +--------------------------------------- Iteration 3994( 7) --------------------------------------- +--------------------------------------- Iteration 3994( 8) --------------------------------------- +--------------------------------------- Iteration 3994( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4981.15909 -4692.40741 -4614.65533 280.26917 312.07367 -150.22512 + Hartree 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--------------------------------------- +--------------------------------------- Iteration 3996( 8) --------------------------------------- +--------------------------------------- Iteration 3996( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.93341 -4715.48273 -4646.04547 290.00934 293.60987 -164.71220 + Hartree 2984.72434 3228.49152 3194.85018 146.54355 131.63689 -165.77344 + E(xc) -1796.86429 -1796.51267 -1796.87037 -0.22280 0.14108 -0.04048 + Local -3760.69874 -4252.67922 -4275.11356 -429.97872 -409.68708 330.65151 + n-local -412.14387 -414.16155 -407.30640 9.24909 8.72388 3.72382 + augment 214.44018 214.30209 214.38715 -0.83083 -2.23121 -0.55709 + Kinetic 7188.06926 7183.53226 7188.36837 -11.06044 -41.29223 -10.14817 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 4000( 7) --------------------------------------- +--------------------------------------- Iteration 4000( 8) --------------------------------------- +--------------------------------------- Iteration 4000( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.80001 -4611.05502 -4786.07970 294.56186 264.22655 -137.58433 + Hartree 2982.60833 3224.23990 3147.71128 142.40724 116.56387 -137.90185 + E(xc) -1795.79158 -1796.11256 -1795.80387 -0.25017 0.15258 0.13060 + Local -3737.04143 -4338.88698 -4099.18552 -427.98229 -367.55695 275.57945 + n-local -415.91884 -404.94854 -414.74226 10.41974 7.52991 1.29004 + augment 214.49472 213.49903 214.96828 -1.12454 -2.02940 -0.47848 + Kinetic 7184.97043 7171.37914 7192.16271 -15.42725 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Iteration 4003( 3) --------------------------------------- +--------------------------------------- Iteration 4003( 4) --------------------------------------- +--------------------------------------- Iteration 4003( 5) --------------------------------------- +--------------------------------------- Iteration 4003( 6) --------------------------------------- +--------------------------------------- Iteration 4003( 7) --------------------------------------- +--------------------------------------- Iteration 4003( 8) --------------------------------------- +--------------------------------------- Iteration 4003( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5044.16843 -4492.28073 -4882.22772 276.71451 256.97161 -60.12192 + Hartree 2958.83611 3235.44103 3113.37516 142.01976 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--------------------------------------- +--------------------------------------- Iteration 4005( 8) --------------------------------------- +--------------------------------------- Iteration 4005( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5086.84225 -4457.90234 -4896.69228 266.86938 256.93251 -16.52302 + Hartree 2941.41772 3242.12480 3101.87811 136.73266 88.37058 -75.17102 + E(xc) -1794.42828 -1795.41243 -1794.59735 -0.08875 -0.07087 -0.00229 + Local -3586.59282 -4491.62489 -3953.45082 -395.34802 -328.30200 94.02408 + n-local -425.54014 -397.11748 -421.52416 7.88546 10.89513 5.43296 + augment 215.36990 212.76901 215.53122 -1.06026 -2.13445 -0.64677 + Kinetic 7187.59779 7154.44441 7191.15668 -14.06347 -38.51086 -10.01729 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4007( 2) --------------------------------------- +--------------------------------------- Iteration 4007( 3) --------------------------------------- +--------------------------------------- Iteration 4007( 4) --------------------------------------- +--------------------------------------- Iteration 4007( 5) --------------------------------------- +--------------------------------------- Iteration 4007( 6) --------------------------------------- +--------------------------------------- Iteration 4007( 7) --------------------------------------- +--------------------------------------- Iteration 4007( 8) --------------------------------------- +--------------------------------------- Iteration 4007( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5118.02604 -4474.82863 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Iteration 4009( 7) --------------------------------------- +--------------------------------------- Iteration 4009( 8) --------------------------------------- +--------------------------------------- Iteration 4009( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.20530 -4527.58995 -4809.65610 257.45464 236.01050 -4.50531 + Hartree 2921.99223 3237.15320 3094.77784 121.98973 73.62590 -63.35704 + E(xc) -1793.90254 -1794.57881 -1794.58297 -0.20889 -0.12349 -0.00629 + Local -3523.67030 -4425.84942 -4019.76715 -370.75985 -292.01676 68.33055 + n-local -428.87569 -405.67703 -411.96394 9.55699 11.05148 5.14087 + augment 215.75256 213.22680 214.60907 -0.96178 -2.07525 -0.46967 + Kinetic 7190.67080 7156.94373 7179.00322 -10.40934 -35.99827 -7.20626 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4011( 3) --------------------------------------- +--------------------------------------- Iteration 4011( 4) --------------------------------------- +--------------------------------------- Iteration 4011( 5) --------------------------------------- +--------------------------------------- Iteration 4011( 6) --------------------------------------- +--------------------------------------- Iteration 4011( 7) --------------------------------------- +--------------------------------------- Iteration 4011( 8) --------------------------------------- +--------------------------------------- Iteration 4011( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.84234 -4590.51865 -4759.38069 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--------------------------------------- +--------------------------------------- Iteration 4013( 8) --------------------------------------- +--------------------------------------- Iteration 4013( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5101.82405 -4644.52332 -4734.63077 222.94546 200.49256 -41.50645 + Hartree 2943.94677 3215.06751 3085.39283 96.20205 78.22165 -63.64663 + E(xc) -1793.56667 -1794.05314 -1794.38277 -0.38425 -0.05688 0.23342 + Local -3580.60190 -4298.19976 -4072.23091 -312.51706 -265.64794 101.37761 + n-local -427.54412 -411.32049 -405.44237 11.17595 7.84862 0.74299 + augment 215.67416 213.67091 213.46493 -0.79326 -1.63602 -0.19677 + Kinetic 7192.16821 7165.57300 7165.19498 -6.08909 -28.87971 -4.56994 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4015( 3) --------------------------------------- +--------------------------------------- Iteration 4015( 4) --------------------------------------- +--------------------------------------- Iteration 4015( 5) --------------------------------------- +--------------------------------------- Iteration 4015( 6) --------------------------------------- +--------------------------------------- Iteration 4015( 7) --------------------------------------- +--------------------------------------- Iteration 4015( 8) --------------------------------------- +--------------------------------------- Iteration 4015( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.71233 -4681.54928 -4733.97718 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7) --------------------------------------- +--------------------------------------- Iteration 4017( 8) --------------------------------------- +--------------------------------------- Iteration 4017( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.04987 -4697.91955 -4746.31471 163.60085 172.37322 37.05236 + Hartree 2993.98799 3195.91118 3086.16718 77.38958 94.66650 -13.23941 + E(xc) -1794.07654 -1794.50004 -1794.50709 -0.32250 0.03208 0.29741 + Local -3725.50027 -4228.66115 -4061.18032 -239.00589 -262.04869 -25.19861 + n-local -424.16071 -411.84481 -408.51946 8.31161 4.18494 1.19668 + augment 215.66263 213.94457 213.34219 -0.52619 -1.05554 -0.41873 + Kinetic 7194.72802 7171.05108 7163.11613 -2.51783 -20.02720 -8.41375 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4019( 3) --------------------------------------- +--------------------------------------- Iteration 4019( 4) --------------------------------------- +--------------------------------------- Iteration 4019( 5) --------------------------------------- +--------------------------------------- Iteration 4019( 6) --------------------------------------- +--------------------------------------- Iteration 4019( 7) --------------------------------------- +--------------------------------------- Iteration 4019( 8) --------------------------------------- +--------------------------------------- Iteration 4019( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.34472 -4688.54254 -4759.72697 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Iteration 4021( 7) --------------------------------------- +--------------------------------------- Iteration 4021( 8) --------------------------------------- +--------------------------------------- Iteration 4021( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.86527 -4653.40974 -4766.40055 149.01464 158.28107 198.65511 + Hartree 3006.37583 3210.69575 3117.93354 80.20803 93.61821 47.13076 + E(xc) -1795.59858 -1796.02740 -1795.72443 -0.27422 0.05810 -0.04299 + Local -3775.17135 -4282.63435 -4080.85576 -227.70751 -250.85825 -235.30841 + n-local -421.70066 -408.57353 -412.90891 6.78220 3.07148 10.72046 + augment 215.93563 213.95875 214.14703 -0.48148 -0.76305 -1.29530 + Kinetic 7200.37649 7171.90143 7175.18054 -2.17193 -15.63266 -18.25046 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.54343078 eV + + energy without entropy= -554.54343078 energy(sigma->0) = -554.54343078 +--------------------------------------- Iteration 4022( 1) --------------------------------------- +--------------------------------------- Iteration 4022( 2) --------------------------------------- +--------------------------------------- Iteration 4022( 3) --------------------------------------- +--------------------------------------- Iteration 4022( 4) --------------------------------------- +--------------------------------------- Iteration 4022( 5) --------------------------------------- +--------------------------------------- Iteration 4022( 6) --------------------------------------- +--------------------------------------- Iteration 4022( 7) --------------------------------------- +--------------------------------------- Iteration 4022( 8) --------------------------------------- +--------------------------------------- Iteration 4022( 9) 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Iteration 4024( 4) --------------------------------------- +--------------------------------------- Iteration 4024( 5) --------------------------------------- +--------------------------------------- Iteration 4024( 6) --------------------------------------- +--------------------------------------- Iteration 4024( 7) --------------------------------------- +--------------------------------------- Iteration 4024( 8) --------------------------------------- +--------------------------------------- Iteration 4024( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5004.27654 -4581.69490 -4754.01452 165.38361 177.13766 243.53416 + Hartree 2986.98103 3246.16008 3142.98906 80.63426 87.45436 64.19493 + E(xc) -1796.53577 -1797.05447 -1796.70401 -0.37692 0.00109 -0.11238 + Local 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Iteration 4025( 6) --------------------------------------- +--------------------------------------- Iteration 4025( 7) --------------------------------------- +--------------------------------------- Iteration 4025( 8) --------------------------------------- +--------------------------------------- Iteration 4025( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.88104 -4562.03493 -4743.49160 169.36057 187.70900 235.72026 + Hartree 2980.14650 3256.99308 3149.67754 78.78082 85.47693 63.68003 + E(xc) -1796.73634 -1797.26549 -1796.96065 -0.41641 -0.02548 -0.07754 + Local -3691.37011 -4414.38087 -4138.60558 -242.77527 -267.01713 -287.48087 + n-local -423.84928 -405.69098 -413.51337 9.27020 5.90763 12.48113 + augment 216.47344 213.86529 214.92411 -0.65086 -1.01660 -1.48065 + 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.78602971 eV + + energy without entropy= -554.78602971 energy(sigma->0) = -554.78602971 +--------------------------------------- Iteration 4026( 1) --------------------------------------- +--------------------------------------- Iteration 4026( 2) --------------------------------------- +--------------------------------------- Iteration 4026( 3) --------------------------------------- +--------------------------------------- Iteration 4026( 4) --------------------------------------- +--------------------------------------- Iteration 4026( 5) --------------------------------------- +--------------------------------------- Iteration 4026( 6) --------------------------------------- +--------------------------------------- Iteration 4026( 7) --------------------------------------- +--------------------------------------- Iteration 4026( 8) --------------------------------------- +--------------------------------------- Iteration 4026( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.92240 -4546.90920 -4731.12680 170.57818 198.47640 218.18587 + Hartree 2973.79298 3264.97110 3155.91291 75.64600 83.62155 60.55290 + E(xc) -1796.87781 -1797.40461 -1797.15879 -0.45019 -0.04253 -0.02393 + Local -3666.15048 -4436.91235 -4156.55804 -240.38948 -273.77002 -268.64439 + n-local -424.54094 -405.55687 -412.63209 9.73891 6.89589 11.11695 + augment 216.55983 213.81253 214.96410 -0.66340 -1.15104 -1.37309 + Kinetic 7208.88528 7168.62713 7187.20413 -3.51909 -21.56977 -20.45523 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4028( 3) --------------------------------------- +--------------------------------------- Iteration 4028( 4) --------------------------------------- +--------------------------------------- Iteration 4028( 5) --------------------------------------- +--------------------------------------- Iteration 4028( 6) --------------------------------------- +--------------------------------------- Iteration 4028( 7) --------------------------------------- +--------------------------------------- Iteration 4028( 8) --------------------------------------- +--------------------------------------- Iteration 4028( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5082.63281 -4529.55929 -4708.39235 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+--------------------------------------- Iteration 4029( 5) --------------------------------------- +--------------------------------------- Iteration 4029( 6) --------------------------------------- +--------------------------------------- Iteration 4029( 7) --------------------------------------- +--------------------------------------- Iteration 4029( 8) --------------------------------------- +--------------------------------------- Iteration 4029( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.13749 -4525.65595 -4701.30213 152.02174 223.63400 128.09770 + Hartree 2953.50929 3265.40678 3172.85946 57.95859 79.27882 41.14764 + E(xc) -1796.72785 -1797.29311 -1797.07875 -0.51706 -0.00587 0.22825 + Local -3593.03392 -4456.83209 -4202.03569 -204.29279 -289.42102 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Iteration 4030( 7) --------------------------------------- +--------------------------------------- Iteration 4030( 8) --------------------------------------- +--------------------------------------- Iteration 4030( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.10320 -4524.13869 -4697.60849 138.00767 229.36121 94.18058 + Hartree 2945.37912 3259.15031 3178.15300 50.24806 78.58144 33.71435 + E(xc) -1796.51603 -1797.12911 -1796.83603 -0.52240 0.01646 0.34527 + Local -3570.62706 -4451.20084 -4211.44989 -183.08042 -293.29975 -128.84708 + n-local -426.55441 -403.67044 -412.21103 9.56339 8.52179 1.90872 + augment 216.56125 213.47414 214.87744 -0.47606 -1.72342 -0.65656 + Kinetic 7209.80877 7164.76341 7186.34382 -0.78239 -31.14613 -12.95563 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.79979422 eV + + energy without entropy= -554.79979422 energy(sigma->0) = -554.79979422 +--------------------------------------- Iteration 4031( 1) --------------------------------------- +--------------------------------------- Iteration 4031( 2) --------------------------------------- +--------------------------------------- Iteration 4031( 3) --------------------------------------- +--------------------------------------- Iteration 4031( 4) --------------------------------------- +--------------------------------------- Iteration 4031( 5) --------------------------------------- +--------------------------------------- Iteration 4031( 6) --------------------------------------- +--------------------------------------- Iteration 4031( 7) --------------------------------------- +--------------------------------------- Iteration 4031( 8) --------------------------------------- +--------------------------------------- Iteration 4031( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5126.38312 -4525.44513 -4696.20746 120.72971 234.32465 63.52008 + Hartree 2936.93437 3251.34095 3183.59913 42.81396 78.38434 26.94066 + E(xc) -1796.29863 -1796.96606 -1796.56379 -0.51168 0.02789 0.46913 + Local -3551.15665 -4441.24029 -4219.09041 -159.21180 -297.06987 -94.21078 + n-local -426.62640 -402.57719 -413.04567 8.98329 8.86674 -0.68707 + augment 216.44489 213.36369 214.86558 -0.38148 -1.83945 -0.47140 + Kinetic 7208.39325 7164.11678 7185.66548 0.30151 -32.86891 -11.31671 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.08053 19.36556 15.99567 12.72351 -10.17461 -15.75608 + in kB 31.97427 34.24677 28.28732 22.50071 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--------------------------------------- +--------------------------------------- Iteration 4035( 8) --------------------------------------- +--------------------------------------- Iteration 4035( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.28548 -4585.73899 -4678.24360 43.46777 241.54074 28.87772 + Hartree 2907.46448 3215.87625 3203.05606 30.70691 79.08018 14.26704 + E(xc) -1795.73010 -1796.33845 -1795.76453 -0.26651 -0.00463 0.68986 + Local -3513.87646 -4348.19197 -4258.29462 -76.69452 -303.16151 -49.10602 + n-local -422.75096 -402.65942 -414.23235 3.19239 9.99666 -4.47051 + augment 215.60394 213.26764 214.74902 0.04862 -2.00993 -0.23696 + Kinetic 7198.96620 7166.24483 7184.53610 4.26521 -35.07462 -10.04698 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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--------------------------------------- +--------------------------------------- Iteration 4039( 8) --------------------------------------- +--------------------------------------- Iteration 4039( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5110.03148 -4685.82432 -4648.81626 43.03586 198.33856 116.81736 + Hartree 2897.67432 3195.26856 3187.58270 54.86442 60.65482 18.35210 + E(xc) -1795.39516 -1795.48704 -1795.47515 -0.03515 0.01705 0.36602 + Local -3518.34343 -4237.60420 -4267.88327 -103.84733 -244.53567 -131.32363 + n-local -419.31960 -411.02139 -410.36129 -0.11555 8.52731 3.35447 + augment 215.20787 213.87385 214.63315 0.13345 -1.81526 -0.77581 + Kinetic 7190.15757 7169.57717 7182.06620 4.16203 -32.15941 -15.06567 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4041( 3) --------------------------------------- +--------------------------------------- Iteration 4041( 4) --------------------------------------- +--------------------------------------- Iteration 4041( 5) --------------------------------------- +--------------------------------------- Iteration 4041( 6) --------------------------------------- +--------------------------------------- Iteration 4041( 7) --------------------------------------- +--------------------------------------- Iteration 4041( 8) --------------------------------------- +--------------------------------------- Iteration 4041( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.99026 -4698.66400 -4652.22943 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Iteration 4043( 7) --------------------------------------- +--------------------------------------- Iteration 4043( 8) --------------------------------------- +--------------------------------------- Iteration 4043( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5124.02827 -4689.72282 -4664.02187 157.06165 162.30454 154.44310 + Hartree 2911.32291 3176.36950 3165.67768 94.93464 44.83683 9.72386 + E(xc) -1794.88899 -1795.06428 -1795.11356 -0.15029 -0.02527 0.08858 + Local -3519.64264 -4211.84660 -4230.56838 -251.14944 -195.98767 -154.34274 + n-local -422.05079 -410.14397 -409.88438 4.54323 8.12254 9.08422 + augment 215.38906 213.83877 214.56163 -0.31406 -1.67205 -1.19382 + Kinetic 7189.75888 7166.56114 7179.87016 -1.12275 -28.98741 -18.35149 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.07722692 eV + + energy without entropy= -554.07722692 energy(sigma->0) = -554.07722692 +--------------------------------------- Iteration 4044( 1) --------------------------------------- +--------------------------------------- Iteration 4044( 2) --------------------------------------- +--------------------------------------- Iteration 4044( 3) --------------------------------------- +--------------------------------------- Iteration 4044( 4) --------------------------------------- +--------------------------------------- Iteration 4044( 5) --------------------------------------- +--------------------------------------- Iteration 4044( 6) --------------------------------------- +--------------------------------------- Iteration 4044( 7) --------------------------------------- +--------------------------------------- Iteration 4044( 8) --------------------------------------- +--------------------------------------- Iteration 4044( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 4045( 3) --------------------------------------- +--------------------------------------- Iteration 4045( 4) --------------------------------------- +--------------------------------------- Iteration 4045( 5) --------------------------------------- +--------------------------------------- Iteration 4045( 6) --------------------------------------- +--------------------------------------- Iteration 4045( 7) --------------------------------------- +--------------------------------------- Iteration 4045( 8) --------------------------------------- +--------------------------------------- Iteration 4045( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.79593 -4682.04859 -4673.20322 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--------------------------------------- +--------------------------------------- Iteration 4046( 5) --------------------------------------- +--------------------------------------- Iteration 4046( 6) --------------------------------------- +--------------------------------------- Iteration 4046( 7) --------------------------------------- +--------------------------------------- Iteration 4046( 8) --------------------------------------- +--------------------------------------- Iteration 4046( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.95012 -4684.40767 -4673.78553 243.77450 182.02278 106.18975 + Hartree 2920.61493 3129.49704 3187.83265 124.11528 58.08225 -5.35667 + E(xc) -1794.13291 -1794.59247 -1794.30361 -0.29962 -0.08238 0.20505 + Local -3516.58346 -4162.30960 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Iteration 4047( 6) --------------------------------------- +--------------------------------------- Iteration 4047( 7) --------------------------------------- +--------------------------------------- Iteration 4047( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.11557 -4692.43037 -4670.96332 262.63026 197.40094 81.23177 + Hartree 2924.26962 3110.13788 3199.96105 131.94808 66.61378 -10.75707 + E(xc) -1793.87326 -1794.41392 -1794.03581 -0.34129 -0.10104 0.28637 + Local -3521.71963 -4133.01832 -4264.66080 -387.53095 -253.59043 -65.64493 + n-local -425.68326 -405.43121 -414.94436 9.46978 9.39829 4.22654 + augment 215.39969 213.24971 214.73796 -0.58288 -1.64782 -0.91943 + Kinetic 7188.62956 7156.29001 7179.94181 -3.49576 -28.87093 -15.99501 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4049( 3) --------------------------------------- +--------------------------------------- Iteration 4049( 4) --------------------------------------- +--------------------------------------- Iteration 4049( 5) --------------------------------------- +--------------------------------------- Iteration 4049( 6) --------------------------------------- +--------------------------------------- Iteration 4049( 7) --------------------------------------- +--------------------------------------- Iteration 4049( 8) --------------------------------------- +--------------------------------------- Iteration 4049( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.23533 -4725.43267 -4657.03800 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4051( 7) --------------------------------------- +--------------------------------------- Iteration 4051( 8) --------------------------------------- +--------------------------------------- Iteration 4051( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.65952 -4775.56485 -4640.14148 283.56376 275.92215 2.45825 + Hartree 2953.91964 3056.04028 3227.90680 153.86136 104.38681 -24.38222 + E(xc) -1793.54322 -1794.03859 -1793.69526 -0.38503 -0.16234 0.52085 + Local -3607.31405 -3998.10897 -4322.86592 -432.13800 -366.20053 20.76038 + n-local -424.06462 -406.44295 -413.44302 9.46858 11.89560 -1.69982 + augment 215.04389 213.12245 214.40009 -0.42745 -1.88448 -0.47163 + Kinetic 7185.78812 7156.27050 7179.03446 -0.81718 -31.49268 -12.01702 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4055( 8) --------------------------------------- +--------------------------------------- Iteration 4055( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.51685 -4871.77496 -4635.79825 275.12779 301.67021 29.51181 + Hartree 3013.29383 3063.87698 3180.90791 157.56731 119.81339 -18.02902 + E(xc) -1793.90901 -1793.94562 -1794.13096 -0.48883 -0.06228 0.35496 + Local -3777.74574 -3921.91507 -4271.97590 -428.38179 -405.07439 -10.99596 + n-local -421.47239 -416.23013 -409.63696 10.24417 11.53143 0.92896 + augment 215.10554 214.17560 214.27566 -0.37665 -1.99457 -0.58739 + Kinetic 7183.39233 7165.24223 7174.19841 1.23740 -32.53917 -13.13032 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4057( 2) --------------------------------------- +--------------------------------------- Iteration 4057( 3) --------------------------------------- +--------------------------------------- Iteration 4057( 4) --------------------------------------- +--------------------------------------- Iteration 4057( 5) --------------------------------------- +--------------------------------------- Iteration 4057( 6) --------------------------------------- +--------------------------------------- Iteration 4057( 7) --------------------------------------- +--------------------------------------- Iteration 4057( 8) --------------------------------------- +--------------------------------------- Iteration 4057( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.98546 -4885.70356 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--------------------------------------- +--------------------------------------- Iteration 4058( 5) --------------------------------------- +--------------------------------------- Iteration 4058( 6) --------------------------------------- +--------------------------------------- Iteration 4058( 7) --------------------------------------- +--------------------------------------- Iteration 4058( 8) --------------------------------------- +--------------------------------------- Iteration 4058( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.78918 -4879.65196 -4674.36071 264.52454 276.79551 102.44147 + Hartree 3067.64312 3084.80445 3133.83231 147.89087 121.35909 -9.94560 + E(xc) -1795.02338 -1794.84382 -1795.17077 -0.51826 0.15684 0.02840 + Local -3911.41416 -3937.53144 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Iteration 4059( 6) --------------------------------------- +--------------------------------------- Iteration 4059( 7) --------------------------------------- +--------------------------------------- Iteration 4059( 8) --------------------------------------- +--------------------------------------- Iteration 4059( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.14810 -4865.10105 -4693.51340 258.45503 271.53630 125.83441 + Hartree 3082.07796 3090.86735 3124.50644 144.08335 122.24467 -8.40009 + E(xc) -1795.43712 -1795.24572 -1795.49438 -0.48060 0.18822 -0.06118 + Local -3943.83214 -3956.58135 -4156.49241 -397.81632 -381.27878 -108.23421 + n-local -418.31429 -417.75265 -409.68666 10.31315 6.74986 10.27180 + augment 215.55237 214.59391 214.69447 -0.48278 -1.64523 -1.26432 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.76220273 eV + + energy without entropy= -554.76220273 energy(sigma->0) = -554.76220273 +--------------------------------------- Iteration 4060( 1) --------------------------------------- +--------------------------------------- Iteration 4060( 2) --------------------------------------- +--------------------------------------- Iteration 4060( 3) --------------------------------------- +--------------------------------------- Iteration 4060( 4) --------------------------------------- +--------------------------------------- Iteration 4060( 5) --------------------------------------- +--------------------------------------- Iteration 4060( 6) --------------------------------------- +--------------------------------------- Iteration 4060( 7) --------------------------------------- +--------------------------------------- Iteration 4060( 8) --------------------------------------- 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Iteration 4061( 1) --------------------------------------- +--------------------------------------- Iteration 4061( 2) --------------------------------------- +--------------------------------------- Iteration 4061( 3) --------------------------------------- +--------------------------------------- Iteration 4061( 4) --------------------------------------- +--------------------------------------- Iteration 4061( 5) --------------------------------------- +--------------------------------------- Iteration 4061( 6) --------------------------------------- +--------------------------------------- Iteration 4061( 7) --------------------------------------- +--------------------------------------- Iteration 4061( 8) --------------------------------------- +--------------------------------------- Iteration 4061( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4062( 3) --------------------------------------- +--------------------------------------- Iteration 4062( 4) --------------------------------------- +--------------------------------------- Iteration 4062( 5) --------------------------------------- +--------------------------------------- Iteration 4062( 6) --------------------------------------- +--------------------------------------- Iteration 4062( 7) --------------------------------------- +--------------------------------------- Iteration 4062( 8) --------------------------------------- +--------------------------------------- Iteration 4062( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.60456 -4778.59856 -4746.57917 243.27767 285.46407 161.07537 + Hartree 3104.53672 3111.35543 3119.13418 137.69244 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--------------------------------------- +--------------------------------------- Iteration 4063( 6) --------------------------------------- +--------------------------------------- Iteration 4063( 7) --------------------------------------- +--------------------------------------- Iteration 4063( 8) --------------------------------------- +--------------------------------------- Iteration 4063( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4874.05845 -4739.99393 -4756.47344 244.10737 296.64066 157.47899 + Hartree 3106.10651 3121.33531 3122.47321 138.93544 136.85023 -17.46172 + E(xc) -1796.36561 -1796.52679 -1796.26128 -0.21912 0.01065 -0.18074 + Local -3967.55474 -4099.37275 -4098.38192 -379.89889 -419.33906 -126.07028 + n-local -420.62360 -409.26742 -414.66072 7.22671 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--------------------------------------- +--------------------------------------- Iteration 4064( 8) --------------------------------------- +--------------------------------------- Iteration 4064( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.64638 -4700.29207 -4761.47666 249.27572 307.03089 147.06829 + Hartree 3105.78922 3133.19889 3126.12898 142.26777 143.16574 -21.98827 + E(xc) -1796.39863 -1796.74061 -1796.38842 -0.17678 -0.04544 -0.14663 + Local -3950.22740 -4147.64491 -4097.71541 -388.33213 -435.74506 -111.31217 + n-local -422.83537 -406.56515 -414.58185 6.91950 9.52119 13.26768 + augment 216.54528 213.71341 215.23202 -0.49401 -1.56771 -1.59029 + Kinetic 7207.18844 7161.14235 7187.39970 -2.46855 -26.87565 -24.57290 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4066( 3) --------------------------------------- +--------------------------------------- Iteration 4066( 4) --------------------------------------- +--------------------------------------- Iteration 4066( 5) --------------------------------------- +--------------------------------------- Iteration 4066( 6) --------------------------------------- +--------------------------------------- Iteration 4066( 7) --------------------------------------- +--------------------------------------- Iteration 4066( 8) --------------------------------------- +--------------------------------------- Iteration 4066( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4940.65522 -4629.15119 -4760.81779 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Iteration 4068( 7) --------------------------------------- +--------------------------------------- Iteration 4068( 8) --------------------------------------- +--------------------------------------- Iteration 4068( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.25903 -4584.62501 -4754.62055 294.75360 314.67375 65.84780 + Hartree 3096.88409 3189.77015 3119.23380 167.17784 167.40789 -27.23348 + E(xc) -1795.86632 -1796.76972 -1796.40768 -0.14512 -0.05330 0.17756 + Local -3865.51871 -4314.63820 -4095.17752 -457.57482 -471.98087 -31.79752 + n-local -431.27677 -401.78719 -411.56046 7.94267 8.10099 5.89406 + augment 217.13469 213.14942 214.72000 -0.58488 -1.23619 -1.04171 + Kinetic 7215.15648 7155.97806 7183.30601 -4.83574 -21.04465 -19.72037 + Fock 0.00000 0.00000 0.00000 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Iteration 4071( 4) --------------------------------------- +--------------------------------------- Iteration 4071( 5) --------------------------------------- +--------------------------------------- Iteration 4071( 6) --------------------------------------- +--------------------------------------- Iteration 4071( 7) --------------------------------------- +--------------------------------------- Iteration 4071( 8) --------------------------------------- +--------------------------------------- Iteration 4071( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.72096 -4586.12362 -4742.15269 316.06681 303.77172 4.02508 + Hartree 3091.42252 3222.56890 3089.81233 170.14747 180.17634 -20.18485 + E(xc) -1795.54528 -1796.32287 -1796.30727 -0.14289 0.04366 0.45974 + Local 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Iteration 4072( 6) --------------------------------------- +--------------------------------------- Iteration 4072( 7) --------------------------------------- +--------------------------------------- Iteration 4072( 8) --------------------------------------- +--------------------------------------- Iteration 4072( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.86369 -4602.73420 -4737.07220 317.86071 303.66597 -7.65825 + Hartree 3089.67801 3226.61088 3081.34689 164.66399 183.41908 -18.54753 + E(xc) -1795.49364 -1796.17330 -1796.28415 -0.13732 0.07919 0.50200 + Local -3852.47107 -4344.00246 -4066.77300 -476.33956 -481.31613 21.79901 + n-local -429.89190 -406.24187 -404.37618 9.14040 5.08739 -2.04354 + augment 216.71098 213.27522 213.73238 -0.74631 -0.89543 -0.32647 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.77495490 eV + + energy without entropy= -554.77495490 energy(sigma->0) = -554.77495490 +--------------------------------------- Iteration 4073( 1) --------------------------------------- +--------------------------------------- Iteration 4073( 2) --------------------------------------- +--------------------------------------- Iteration 4073( 3) --------------------------------------- +--------------------------------------- Iteration 4073( 4) --------------------------------------- +--------------------------------------- Iteration 4073( 5) --------------------------------------- +--------------------------------------- Iteration 4073( 6) --------------------------------------- +--------------------------------------- Iteration 4073( 7) --------------------------------------- +--------------------------------------- Iteration 4073( 8) --------------------------------------- +--------------------------------------- Iteration 4073( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.02710 -4624.66264 -4732.53923 318.07912 306.72152 -12.30706 + Hartree 3087.41234 3226.14841 3075.93524 156.81922 185.96404 -17.38278 + E(xc) -1795.45479 -1796.02898 -1796.23316 -0.12913 0.10471 0.50966 + Local -3859.56941 -4324.90258 -4064.23399 -467.69664 -486.86726 24.02534 + n-local -428.38044 -407.66140 -403.15994 9.38859 4.64772 -2.42464 + augment 216.49340 213.35828 213.52477 -0.81138 -0.87432 -0.24756 + Kinetic 7213.03659 7162.05781 7173.84129 -8.62059 -15.76305 -9.53325 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 4076( 5) --------------------------------------- +--------------------------------------- Iteration 4076( 6) --------------------------------------- +--------------------------------------- Iteration 4076( 7) --------------------------------------- +--------------------------------------- Iteration 4076( 8) --------------------------------------- +--------------------------------------- Iteration 4076( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.04443 -4700.47337 -4729.35699 322.96483 331.17896 18.74486 + Hartree 3076.34415 3202.72997 3083.60150 133.75500 187.81940 -14.37599 + E(xc) -1795.37017 -1795.58262 -1795.77053 -0.09888 0.06301 0.35468 + Local -3889.50310 -4233.08458 -4075.03365 -445.04967 -509.72718 -8.33252 + n-local -422.18048 -411.38419 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--------------------------------------- +--------------------------------------- Iteration 4077( 8) --------------------------------------- +--------------------------------------- Iteration 4077( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4907.37192 -4720.99412 -4731.44719 330.40185 340.13286 40.40975 + Hartree 3072.45125 3192.08092 3092.87588 131.50585 186.76875 -13.80579 + E(xc) -1795.35389 -1795.45543 -1795.55509 -0.08286 0.02652 0.25133 + Local -3899.63545 -4203.26602 -4083.60922 -448.51780 -516.15972 -28.24575 + n-local -420.14553 -412.17298 -406.29824 10.63138 7.17839 2.23513 + augment 215.63138 213.74929 213.46414 -1.22352 -1.11582 -0.39478 + Kinetic 7204.32983 7166.61164 7171.47077 -16.89769 -19.02152 -9.11428 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4079( 3) --------------------------------------- +--------------------------------------- Iteration 4079( 4) --------------------------------------- +--------------------------------------- Iteration 4079( 5) --------------------------------------- +--------------------------------------- Iteration 4079( 6) --------------------------------------- +--------------------------------------- Iteration 4079( 7) --------------------------------------- +--------------------------------------- Iteration 4079( 8) --------------------------------------- +--------------------------------------- Iteration 4079( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.49356 -4743.38228 -4733.03116 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7) --------------------------------------- +--------------------------------------- Iteration 4081( 8) --------------------------------------- +--------------------------------------- Iteration 4081( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.46240 -4739.96877 -4723.25953 396.31337 351.58004 105.93047 + Hartree 3067.17302 3171.79228 3130.59754 168.54791 180.23978 -23.46890 + E(xc) -1795.30978 -1795.42974 -1795.20454 0.07165 -0.02274 -0.19719 + Local -3907.48383 -4163.69475 -4133.18886 -547.52392 -518.92821 -72.62383 + n-local -417.53003 -410.41368 -410.10005 10.52320 8.76339 10.63241 + augment 215.28545 213.72696 213.70130 -1.60065 -1.33889 -0.84653 + Kinetic 7199.93706 7167.89295 7173.46910 -24.61018 -22.69504 -12.15075 + Fock 0.00000 0.00000 0.00000 0.00000 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4083( 2) --------------------------------------- +--------------------------------------- Iteration 4083( 3) --------------------------------------- +--------------------------------------- Iteration 4083( 4) --------------------------------------- +--------------------------------------- Iteration 4083( 5) --------------------------------------- +--------------------------------------- Iteration 4083( 6) --------------------------------------- +--------------------------------------- Iteration 4083( 7) --------------------------------------- +--------------------------------------- Iteration 4083( 8) --------------------------------------- +--------------------------------------- Iteration 4083( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.86649 -4720.44756 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--------------------------------------- +--------------------------------------- Iteration 4084( 5) --------------------------------------- +--------------------------------------- Iteration 4084( 6) --------------------------------------- +--------------------------------------- Iteration 4084( 7) --------------------------------------- +--------------------------------------- Iteration 4084( 8) --------------------------------------- +--------------------------------------- Iteration 4084( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.73136 -4708.03099 -4699.01179 459.45251 342.42648 61.57972 + Hartree 3065.96214 3182.02621 3128.90741 224.12362 175.73481 -44.15251 + E(xc) -1794.81973 -1795.27763 -1795.17444 0.15247 -0.02025 -0.14460 + Local -3858.30188 -4203.12422 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Iteration 4085( 6) --------------------------------------- +--------------------------------------- Iteration 4085( 7) --------------------------------------- +--------------------------------------- Iteration 4085( 8) --------------------------------------- +--------------------------------------- Iteration 4085( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.90384 -4694.66343 -4695.36760 476.40897 337.69478 32.59800 + Hartree 3062.76914 3187.50646 3122.24320 240.49318 174.50233 -52.20108 + E(xc) -1794.64580 -1795.17504 -1795.17325 0.14858 -0.01258 -0.06653 + Local -3835.36148 -4221.24601 -4150.01499 -701.86222 -500.61444 26.46393 + n-local -425.18904 -409.24153 -406.49143 10.03638 8.71370 6.79790 + augment 215.62832 213.61770 213.56748 -1.57038 -1.38787 -0.64840 + 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--------------------------------------- +--------------------------------------- Iteration 4087( 2) --------------------------------------- +--------------------------------------- Iteration 4087( 3) --------------------------------------- +--------------------------------------- Iteration 4087( 4) --------------------------------------- +--------------------------------------- Iteration 4087( 5) --------------------------------------- +--------------------------------------- Iteration 4087( 6) --------------------------------------- +--------------------------------------- Iteration 4087( 7) --------------------------------------- +--------------------------------------- Iteration 4087( 8) --------------------------------------- +--------------------------------------- Iteration 4087( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4088( 3) --------------------------------------- +--------------------------------------- Iteration 4088( 4) --------------------------------------- +--------------------------------------- Iteration 4088( 5) --------------------------------------- +--------------------------------------- Iteration 4088( 6) --------------------------------------- +--------------------------------------- Iteration 4088( 7) --------------------------------------- +--------------------------------------- Iteration 4088( 8) --------------------------------------- +--------------------------------------- Iteration 4088( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.68533 -4649.15792 -4717.80731 496.82261 320.97234 -49.88745 + Hartree 3038.14596 3204.24004 3097.80235 266.22572 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.56571 -4609.61297 -4777.00238 464.83046 314.30280 -80.00990 + Hartree 3000.17678 3215.54196 3083.03485 261.01073 161.06752 -87.44218 + E(xc) -1794.59212 -1794.98629 -1794.98913 -0.06377 -0.01755 0.18209 + Local -3703.49036 -4330.53368 -4036.33021 -718.50570 -465.94600 165.42648 + n-local -422.95527 -406.61493 -408.16361 10.02940 8.62935 0.27810 + augment 215.22898 213.37413 213.77798 -0.89917 -1.51970 -0.15495 + Kinetic 7194.23123 7165.01890 7175.16172 -10.94668 -25.54239 -4.76773 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.80633 8.95993 12.26203 5.45526 -9.02597 -6.48808 + in kB 26.18405 15.84508 21.68462 9.64729 -15.96186 -11.47377 + external pressure = 21.24 kB 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4092( 2) --------------------------------------- +--------------------------------------- Iteration 4092( 3) --------------------------------------- +--------------------------------------- Iteration 4092( 4) --------------------------------------- +--------------------------------------- Iteration 4092( 5) --------------------------------------- +--------------------------------------- Iteration 4092( 6) --------------------------------------- +--------------------------------------- Iteration 4092( 7) --------------------------------------- +--------------------------------------- Iteration 4092( 8) --------------------------------------- +--------------------------------------- Iteration 4092( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.44229 -4604.79456 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--------------------------------------- +--------------------------------------- Iteration 4093( 5) --------------------------------------- +--------------------------------------- Iteration 4093( 6) --------------------------------------- +--------------------------------------- Iteration 4093( 7) --------------------------------------- +--------------------------------------- Iteration 4093( 8) --------------------------------------- +--------------------------------------- Iteration 4093( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.76407 -4604.97220 -4804.20324 430.43933 317.92518 -69.02669 + Hartree 2980.25874 3214.19270 3082.60331 256.22448 151.99183 -95.17400 + E(xc) -1794.29011 -1794.60814 -1794.47586 -0.06140 -0.07775 0.05229 + Local -3679.15464 -4333.58682 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Iteration 4094( 6) --------------------------------------- +--------------------------------------- Iteration 4094( 7) --------------------------------------- +--------------------------------------- Iteration 4094( 8) --------------------------------------- +--------------------------------------- Iteration 4094( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.06810 -4608.72653 -4807.19102 415.43665 319.04544 -60.00615 + Hartree 2973.30342 3210.87150 3086.29068 256.36410 146.52275 -98.48474 + E(xc) -1794.02282 -1794.35996 -1794.17233 -0.05491 -0.10743 -0.02406 + Local -3668.78531 -4326.33234 -4011.64509 -670.12413 -452.50317 159.67023 + n-local -421.77317 -406.98493 -412.15903 7.12358 10.74152 4.24949 + augment 215.01603 213.35412 213.93029 -0.38360 -1.77372 -0.37455 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.61475982 eV + + energy without entropy= -554.61475982 energy(sigma->0) = -554.61475982 +--------------------------------------- Iteration 4095( 1) --------------------------------------- +--------------------------------------- Iteration 4095( 2) --------------------------------------- +--------------------------------------- Iteration 4095( 3) --------------------------------------- +--------------------------------------- Iteration 4095( 4) --------------------------------------- +--------------------------------------- Iteration 4095( 5) --------------------------------------- +--------------------------------------- Iteration 4095( 6) --------------------------------------- +--------------------------------------- Iteration 4095( 7) --------------------------------------- +--------------------------------------- Iteration 4095( 8) --------------------------------------- +--------------------------------------- Iteration 4095( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.89150 -4614.17729 -4801.90575 403.73532 317.86084 -51.79543 + Hartree 2968.42533 3207.04064 3092.93092 258.35355 140.82320 -101.18271 + E(xc) -1793.77116 -1794.16833 -1793.93086 -0.05551 -0.12934 -0.08442 + Local -3658.60938 -4316.70000 -4023.14590 -661.63945 -444.28430 155.22118 + n-local -422.51357 -407.09905 -412.99253 6.32874 11.21606 5.50907 + augment 215.02876 213.35911 213.99728 -0.27050 -1.85897 -0.46260 + Kinetic 7188.19352 7161.26205 7173.18894 -1.05748 -31.77566 -6.96193 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 4096( 1) --------------------------------------- +--------------------------------------- Iteration 4096( 2) --------------------------------------- +--------------------------------------- Iteration 4096( 3) --------------------------------------- +--------------------------------------- Iteration 4096( 4) --------------------------------------- +--------------------------------------- Iteration 4096( 5) --------------------------------------- +--------------------------------------- Iteration 4096( 6) --------------------------------------- +--------------------------------------- Iteration 4096( 7) --------------------------------------- +--------------------------------------- Iteration 4096( 8) --------------------------------------- +--------------------------------------- Iteration 4096( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4097( 3) --------------------------------------- +--------------------------------------- Iteration 4097( 4) --------------------------------------- +--------------------------------------- Iteration 4097( 5) --------------------------------------- +--------------------------------------- Iteration 4097( 6) --------------------------------------- +--------------------------------------- Iteration 4097( 7) --------------------------------------- +--------------------------------------- Iteration 4097( 8) --------------------------------------- +--------------------------------------- Iteration 4097( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.43871 -4625.59667 -4771.05938 389.64210 304.57882 -42.70309 + Hartree 2964.51689 3201.43951 3111.92899 265.13302 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--------------------------------------- +--------------------------------------- Iteration 4099( 8) --------------------------------------- +--------------------------------------- Iteration 4099( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.30272 -4637.69010 -4731.06136 382.88284 277.39790 -41.63487 + Hartree 2966.64360 3201.43632 3126.98046 268.88001 125.31779 -102.98301 + E(xc) -1793.67141 -1794.38953 -1794.14198 -0.09680 0.00688 -0.07990 + Local -3630.60833 -4286.75835 -4123.27174 -652.28550 -388.18301 147.74079 + n-local -426.19402 -406.08723 -411.36989 5.26477 8.86309 6.22225 + augment 215.28875 213.39402 214.11587 -0.16241 -1.91023 -0.66949 + Kinetic 7189.49031 7162.38825 7173.18473 1.25857 -34.59551 -10.03054 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4101( 3) --------------------------------------- +--------------------------------------- Iteration 4101( 4) --------------------------------------- +--------------------------------------- Iteration 4101( 5) --------------------------------------- +--------------------------------------- Iteration 4101( 6) --------------------------------------- +--------------------------------------- Iteration 4101( 7) --------------------------------------- +--------------------------------------- Iteration 4101( 8) --------------------------------------- +--------------------------------------- Iteration 4101( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.80311 -4650.94021 -4704.67302 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Iteration 4103( 7) --------------------------------------- +--------------------------------------- Iteration 4103( 8) --------------------------------------- +--------------------------------------- Iteration 4103( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.31946 -4655.59396 -4703.04008 379.21919 240.14445 -21.77714 + Hartree 2972.76816 3224.94226 3117.12273 246.35978 129.78219 -81.79070 + E(xc) -1794.39612 -1794.78152 -1794.90305 -0.29928 0.19528 0.15900 + Local -3649.79527 -4296.83715 -4137.64385 -621.37988 -359.42556 106.58190 + n-local -425.84384 -411.18291 -408.92891 8.85648 4.70543 3.89977 + augment 215.74319 213.94290 214.27795 -0.55863 -1.71546 -0.83751 + Kinetic 7192.12961 7166.90279 7173.03735 -2.79561 -33.67924 -15.30828 + Fock 0.00000 0.00000 0.00000 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Iteration 4105( 2) --------------------------------------- +--------------------------------------- Iteration 4105( 3) --------------------------------------- +--------------------------------------- Iteration 4105( 4) --------------------------------------- +--------------------------------------- Iteration 4105( 5) --------------------------------------- +--------------------------------------- Iteration 4105( 6) --------------------------------------- +--------------------------------------- Iteration 4105( 7) --------------------------------------- +--------------------------------------- Iteration 4105( 8) --------------------------------------- +--------------------------------------- Iteration 4105( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.40995 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--------------------------------------- +--------------------------------------- Iteration 4106( 5) --------------------------------------- +--------------------------------------- Iteration 4106( 6) --------------------------------------- +--------------------------------------- Iteration 4106( 7) --------------------------------------- +--------------------------------------- Iteration 4106( 8) --------------------------------------- +--------------------------------------- Iteration 4106( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.82337 -4614.81046 -4742.24885 362.80638 259.92397 31.94949 + Hartree 2963.69318 3262.54108 3103.17100 209.63222 137.30619 -56.79754 + E(xc) -1795.20469 -1795.15818 -1795.30531 -0.51554 0.04413 0.26758 + Local -3658.21902 -4375.51393 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Iteration 4107( 6) --------------------------------------- +--------------------------------------- Iteration 4107( 7) --------------------------------------- +--------------------------------------- Iteration 4107( 8) --------------------------------------- +--------------------------------------- Iteration 4107( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.69827 -4587.17246 -4761.60473 350.92833 267.32920 54.56952 + Hartree 2958.15307 3274.74317 3101.31158 197.24252 137.01198 -49.05446 + E(xc) -1795.32827 -1795.25598 -1795.31061 -0.55343 -0.02146 0.26524 + Local -3650.86593 -4413.63927 -4068.13730 -538.76785 -391.97488 2.42309 + n-local -419.88413 -411.50485 -411.69062 13.21312 7.88596 5.20682 + augment 215.62444 213.85386 214.32064 -0.90011 -1.76644 -1.24888 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.34130902 eV + + energy without entropy= -554.34130902 energy(sigma->0) = -554.34130902 +--------------------------------------- Iteration 4108( 1) --------------------------------------- +--------------------------------------- Iteration 4108( 2) --------------------------------------- +--------------------------------------- Iteration 4108( 3) --------------------------------------- +--------------------------------------- Iteration 4108( 4) --------------------------------------- +--------------------------------------- Iteration 4108( 5) --------------------------------------- +--------------------------------------- Iteration 4108( 6) --------------------------------------- +--------------------------------------- Iteration 4108( 7) --------------------------------------- +--------------------------------------- Iteration 4108( 8) --------------------------------------- +--------------------------------------- Iteration 4108( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.33052 -4555.40664 -4780.99624 336.62912 271.55500 77.24554 + Hartree 2952.42959 3285.29080 3100.42483 186.17914 134.24187 -41.63805 + E(xc) -1795.32874 -1795.30064 -1795.23404 -0.57274 -0.08046 0.25433 + Local -3638.28582 -4453.57627 -4049.82503 -513.20328 -392.87232 -25.84003 + n-local -419.58946 -409.57907 -412.88387 13.35765 8.78682 6.33618 + augment 215.62505 213.68771 214.34371 -0.90145 -1.77715 -1.38631 + Kinetic 7197.86482 7167.19173 7175.23393 -5.75411 -31.51727 -24.88625 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 4109( 1) --------------------------------------- +--------------------------------------- Iteration 4109( 2) --------------------------------------- +--------------------------------------- Iteration 4109( 3) --------------------------------------- +--------------------------------------- Iteration 4109( 4) --------------------------------------- +--------------------------------------- Iteration 4109( 5) --------------------------------------- +--------------------------------------- Iteration 4109( 6) --------------------------------------- +--------------------------------------- Iteration 4109( 7) --------------------------------------- +--------------------------------------- Iteration 4109( 8) --------------------------------------- +--------------------------------------- Iteration 4109( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4110( 3) --------------------------------------- +--------------------------------------- Iteration 4110( 4) --------------------------------------- +--------------------------------------- Iteration 4110( 5) --------------------------------------- +--------------------------------------- Iteration 4110( 6) --------------------------------------- +--------------------------------------- Iteration 4110( 7) --------------------------------------- +--------------------------------------- Iteration 4110( 8) --------------------------------------- +--------------------------------------- Iteration 4110( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5075.51695 -4490.89733 -4811.63481 303.67205 267.88814 119.87785 + Hartree 2944.01047 3300.18760 3099.89441 170.25603 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--------------------------------------- +--------------------------------------- Iteration 4111( 6) --------------------------------------- +--------------------------------------- Iteration 4111( 7) --------------------------------------- +--------------------------------------- Iteration 4111( 8) --------------------------------------- +--------------------------------------- Iteration 4111( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.22197 -4463.34500 -4819.53172 285.58294 260.87701 138.42377 + Hartree 2942.64300 3305.03038 3099.79050 165.42012 113.61562 -17.46849 + E(xc) -1794.89255 -1795.29137 -1794.86488 -0.52613 -0.17686 0.20629 + Local -3589.06217 -4557.43245 -4014.34993 -443.96924 -360.71395 -107.09825 + n-local -423.44541 -403.39962 -415.58047 11.18807 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--------------------------------------- +--------------------------------------- Iteration 4112( 8) --------------------------------------- +--------------------------------------- Iteration 4112( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5107.53471 -4441.68277 -4821.74363 266.23932 251.80985 153.89499 + Hartree 2943.45831 3308.71141 3099.58309 161.62342 105.63201 -8.48624 + E(xc) -1794.78413 -1795.36160 -1794.86035 -0.47478 -0.16910 0.18689 + Local -3576.71589 -4580.83963 -4011.93593 -422.73763 -343.73013 -130.88934 + n-local -425.06450 -401.19362 -415.41406 9.66435 9.97413 9.44628 + augment 215.87246 212.91139 214.24751 -0.50560 -1.71173 -1.77639 + Kinetic 7201.83088 7159.78971 7175.46295 -0.71446 -29.49206 -29.74047 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4114( 3) --------------------------------------- +--------------------------------------- Iteration 4114( 4) --------------------------------------- +--------------------------------------- Iteration 4114( 5) --------------------------------------- +--------------------------------------- Iteration 4114( 6) --------------------------------------- +--------------------------------------- Iteration 4114( 7) --------------------------------------- +--------------------------------------- Iteration 4114( 8) --------------------------------------- +--------------------------------------- Iteration 4114( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5125.50678 -4420.75371 -4813.99699 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4118( 1) --------------------------------------- +--------------------------------------- Iteration 4118( 2) --------------------------------------- +--------------------------------------- Iteration 4118( 3) --------------------------------------- +--------------------------------------- Iteration 4118( 4) --------------------------------------- +--------------------------------------- Iteration 4118( 5) --------------------------------------- +--------------------------------------- Iteration 4118( 6) --------------------------------------- +--------------------------------------- Iteration 4118( 7) --------------------------------------- +--------------------------------------- Iteration 4118( 8) --------------------------------------- +--------------------------------------- Iteration 4118( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4120( 5) --------------------------------------- +--------------------------------------- Iteration 4120( 6) --------------------------------------- +--------------------------------------- Iteration 4120( 7) --------------------------------------- +--------------------------------------- Iteration 4120( 8) --------------------------------------- +--------------------------------------- Iteration 4120( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.30596 -4517.17814 -4787.20375 123.92894 256.52963 110.45504 + Hartree 2987.19006 3314.22602 3096.56238 84.72430 113.40376 15.05727 + E(xc) -1796.28338 -1796.64420 -1796.50553 -0.24857 0.15366 0.28583 + Local -3711.34148 -4521.23250 -4039.98771 -211.00379 -353.87895 -121.81657 + n-local -420.33165 -406.47898 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--------------------------------------- +--------------------------------------- Iteration 4121( 8) --------------------------------------- +--------------------------------------- Iteration 4121( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.26132 -4541.47597 -4779.00458 123.32871 268.35907 101.64923 + Hartree 2996.27468 3312.05575 3104.13856 79.41909 117.62096 10.31165 + E(xc) -1796.89235 -1797.06524 -1797.01718 -0.24719 0.15386 0.25686 + Local -3750.64013 -4497.19604 -4056.00044 -204.56568 -369.12391 -108.92498 + n-local -417.59687 -407.95331 -409.77962 4.13347 7.28310 4.07558 + augment 215.49561 213.84494 214.24415 0.05693 -1.91329 -0.90362 + Kinetic 7202.76505 7175.70145 7184.76093 5.80783 -35.22624 -17.04405 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.56389672 eV + + energy without entropy= -554.56389672 energy(sigma->0) = -554.56389672 +--------------------------------------- Iteration 4122( 1) --------------------------------------- +--------------------------------------- Iteration 4122( 2) --------------------------------------- +--------------------------------------- Iteration 4122( 3) --------------------------------------- +--------------------------------------- Iteration 4122( 4) --------------------------------------- +--------------------------------------- Iteration 4122( 5) --------------------------------------- +--------------------------------------- Iteration 4122( 6) --------------------------------------- +--------------------------------------- Iteration 4122( 7) --------------------------------------- +--------------------------------------- Iteration 4122( 8) --------------------------------------- +--------------------------------------- Iteration 4122( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.53090 -4562.99264 -4768.15259 129.43704 278.75253 96.16371 + Hartree 3005.65381 3308.86676 3113.14405 79.11179 119.37322 4.56124 + E(xc) -1797.45023 -1797.47361 -1797.50787 -0.24576 0.12939 0.19721 + Local -3785.67074 -4474.40203 -4075.87358 -209.75759 -380.36117 -97.47345 + n-local -415.53620 -409.13325 -409.17429 4.44328 8.08378 4.51864 + augment 215.47982 214.05355 214.34301 -0.01867 -1.96983 -0.85134 + Kinetic 7203.59022 7179.06382 7186.93702 4.76048 -35.94499 -15.56104 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 33.30860 14.75542 20.48856 7.73057 -11.93709 -8.44503 + in kB 58.90414 26.09402 36.23273 13.67103 -21.10998 -14.93450 + external pressure = 40.41 kB 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--------------------------------------- +--------------------------------------- Iteration 4123( 3) --------------------------------------- +--------------------------------------- Iteration 4123( 4) --------------------------------------- +--------------------------------------- Iteration 4123( 5) --------------------------------------- +--------------------------------------- Iteration 4123( 6) --------------------------------------- +--------------------------------------- Iteration 4123( 7) --------------------------------------- +--------------------------------------- Iteration 4123( 8) --------------------------------------- +--------------------------------------- Iteration 4123( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4930.69207 -4579.65094 -4755.04836 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7) --------------------------------------- +--------------------------------------- Iteration 4125( 8) --------------------------------------- +--------------------------------------- Iteration 4125( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.61277 -4591.99446 -4724.56197 180.95847 287.44871 81.52107 + Hartree 3031.57081 3296.09464 3137.92877 104.81448 108.59923 -14.27484 + E(xc) -1798.25557 -1798.27874 -1798.41992 -0.24036 -0.00278 0.01583 + Local -3836.17015 -4433.31493 -4142.61752 -285.06414 -376.57379 -62.28433 + n-local -416.84517 -411.18357 -408.70304 5.72640 10.63822 6.54078 + augment 215.91960 214.63417 214.79439 -0.21998 -2.09473 -0.75965 + Kinetic 7205.78318 7183.61700 7190.21916 2.02964 -36.89443 -12.43128 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4127( 3) --------------------------------------- +--------------------------------------- Iteration 4127( 4) --------------------------------------- +--------------------------------------- Iteration 4127( 5) --------------------------------------- +--------------------------------------- Iteration 4127( 6) --------------------------------------- +--------------------------------------- Iteration 4127( 7) --------------------------------------- +--------------------------------------- Iteration 4127( 8) --------------------------------------- +--------------------------------------- Iteration 4127( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.56640 -4577.81944 -4692.72969 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Iteration 4131( 1) --------------------------------------- +--------------------------------------- Iteration 4131( 2) --------------------------------------- +--------------------------------------- Iteration 4131( 3) --------------------------------------- +--------------------------------------- Iteration 4131( 4) --------------------------------------- +--------------------------------------- Iteration 4131( 5) --------------------------------------- +--------------------------------------- Iteration 4131( 6) --------------------------------------- +--------------------------------------- Iteration 4131( 7) --------------------------------------- +--------------------------------------- Iteration 4131( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.76556 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--------------------------------------- +--------------------------------------- Iteration 4132( 5) --------------------------------------- +--------------------------------------- Iteration 4132( 6) --------------------------------------- +--------------------------------------- Iteration 4132( 7) --------------------------------------- +--------------------------------------- Iteration 4132( 8) --------------------------------------- +--------------------------------------- Iteration 4132( 9) --------------------------------------- +--------------------------------------- Iteration 4132( 10) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.00813 -4567.88211 -4670.77287 232.18550 195.51086 -25.74463 + Hartree 3023.51678 3262.07892 3130.42719 122.33138 66.81848 -45.85533 + 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--------------------------------------- +--------------------------------------- Iteration 4134( 8) --------------------------------------- +--------------------------------------- Iteration 4134( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.37190 -4592.85866 -4710.03013 213.75042 180.71840 -50.10278 + Hartree 3000.38356 3247.51536 3109.64685 106.35056 71.87783 -47.94400 + E(xc) -1795.84710 -1796.46197 -1796.60227 -0.28649 0.15276 0.09940 + Local -3688.80490 -4377.17075 -4127.50073 -316.09779 -242.22000 92.35523 + n-local -425.99925 -406.91474 -405.02741 7.15953 5.54511 0.73598 + augment 215.77141 213.70214 214.08378 -0.22453 -1.85504 0.08259 + Kinetic 7199.02735 7171.06433 7183.15466 1.44975 -36.58216 0.02972 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5041.56950 -4603.43936 -4737.08417 208.07312 182.77057 -58.80748 + Hartree 2989.11770 3241.97130 3099.92961 101.59007 77.15185 -46.95303 + E(xc) -1795.29918 -1795.74675 -1795.86312 -0.30908 0.20833 0.13648 + Local -3683.89751 -4361.61659 -4092.72560 -305.51137 -250.07064 98.67284 + n-local -423.65934 -407.65830 -406.38222 7.46066 4.80253 -0.23970 + augment 215.41612 213.48721 213.95454 -0.24506 -1.84442 0.16189 + Kinetic 7195.63439 7167.85757 7181.31915 1.17635 -36.97620 0.95615 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 12.51550 11.62790 19.92100 12.23469 -23.95797 -6.07285 + in kB 22.13286 20.56321 35.22903 21.63627 -42.36815 -10.73945 + external pressure = 25.98 kB 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4136( 2) --------------------------------------- +--------------------------------------- Iteration 4136( 3) --------------------------------------- +--------------------------------------- Iteration 4136( 4) --------------------------------------- +--------------------------------------- Iteration 4136( 5) --------------------------------------- +--------------------------------------- Iteration 4136( 6) --------------------------------------- +--------------------------------------- Iteration 4136( 7) --------------------------------------- +--------------------------------------- Iteration 4136( 8) --------------------------------------- +--------------------------------------- Iteration 4136( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.65975 -4610.31842 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Iteration 4138( 7) --------------------------------------- +--------------------------------------- Iteration 4138( 8) --------------------------------------- +--------------------------------------- Iteration 4138( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.08885 -4610.31183 -4823.26156 218.98459 229.01861 -58.98837 + Hartree 2967.29643 3233.66119 3076.43311 109.65812 95.12544 -38.49906 + E(xc) -1794.00223 -1794.05290 -1794.02703 -0.38181 0.17358 0.17916 + Local -3686.63900 -4346.05811 -3989.40129 -323.56470 -310.93040 88.61448 + n-local -417.49932 -408.35465 -411.47983 8.70522 6.60353 -1.67291 + augment 214.55782 212.83054 213.81375 -0.41585 -2.03941 0.28438 + Kinetic 7187.60704 7158.12990 7178.92672 -0.93081 -39.51870 2.44840 + Fock 0.00000 0.00000 0.00000 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Iteration 4141( 4) --------------------------------------- +--------------------------------------- Iteration 4141( 5) --------------------------------------- +--------------------------------------- Iteration 4141( 6) --------------------------------------- +--------------------------------------- Iteration 4141( 7) --------------------------------------- +--------------------------------------- Iteration 4141( 8) --------------------------------------- +--------------------------------------- Iteration 4141( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.80953 -4576.34791 -4881.33956 259.38601 293.00755 -24.33714 + Hartree 2969.51723 3237.96821 3057.28021 138.26410 107.24708 -32.43182 + E(xc) -1793.15012 -1793.09702 -1792.96458 -0.43527 -0.01940 0.02593 + Local 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Iteration 4142( 6) --------------------------------------- +--------------------------------------- Iteration 4142( 7) --------------------------------------- +--------------------------------------- Iteration 4142( 8) --------------------------------------- +--------------------------------------- Iteration 4142( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.72099 -4557.60912 -4887.62409 271.85033 306.57796 -12.99116 + Hartree 2974.13970 3243.20488 3052.44346 145.44842 110.20962 -32.98567 + E(xc) -1793.05013 -1793.04184 -1792.89012 -0.45272 -0.05468 -0.02008 + Local -3686.39743 -4404.07965 -3902.70887 -409.82106 -396.14219 43.17390 + n-local -419.27478 -407.44102 -416.39886 10.77184 12.33773 2.53188 + augment 214.74677 212.50444 214.22870 -0.76196 -2.46015 0.05385 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.67972618 eV + + energy without entropy= -554.67972618 energy(sigma->0) = -554.67972618 +--------------------------------------- Iteration 4143( 1) --------------------------------------- +--------------------------------------- Iteration 4143( 2) --------------------------------------- +--------------------------------------- Iteration 4143( 3) --------------------------------------- +--------------------------------------- Iteration 4143( 4) --------------------------------------- +--------------------------------------- Iteration 4143( 5) --------------------------------------- +--------------------------------------- Iteration 4143( 6) --------------------------------------- +--------------------------------------- Iteration 4143( 7) --------------------------------------- +--------------------------------------- Iteration 4143( 8) --------------------------------------- +--------------------------------------- Iteration 4143( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.78046 -4536.73255 -4886.13781 280.22806 314.37875 -4.69625 + Hartree 2979.32139 3250.30601 3049.01285 148.87758 112.97504 -35.02463 + E(xc) -1793.06856 -1793.15056 -1792.98614 -0.47065 -0.06957 -0.04734 + Local -3678.63487 -4430.69070 -3899.50280 -420.76541 -406.35268 38.50722 + n-local -421.38896 -406.50973 -416.60938 11.24830 12.62543 3.32160 + augment 215.01435 212.52325 214.33507 -0.84958 -2.49412 -0.02455 + Kinetic 7187.49772 7145.53649 7178.42127 -6.43950 -43.62631 -0.33083 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 4144( 1) --------------------------------------- +--------------------------------------- Iteration 4144( 2) --------------------------------------- +--------------------------------------- Iteration 4144( 3) --------------------------------------- +--------------------------------------- Iteration 4144( 4) --------------------------------------- +--------------------------------------- Iteration 4144( 5) --------------------------------------- +--------------------------------------- Iteration 4144( 6) --------------------------------------- +--------------------------------------- Iteration 4144( 7) --------------------------------------- +--------------------------------------- Iteration 4144( 8) --------------------------------------- +--------------------------------------- Iteration 4144( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4145( 3) --------------------------------------- +--------------------------------------- Iteration 4145( 4) --------------------------------------- +--------------------------------------- Iteration 4145( 5) --------------------------------------- +--------------------------------------- Iteration 4145( 6) --------------------------------------- +--------------------------------------- Iteration 4145( 7) --------------------------------------- +--------------------------------------- Iteration 4145( 8) --------------------------------------- +--------------------------------------- Iteration 4145( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.14230 -4496.42467 -4862.94772 277.91074 315.39763 0.52647 + Hartree 2987.78757 3267.63692 3047.51115 142.70529 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.97227 -4471.69877 -4803.75389 231.01487 293.77665 -15.01178 + Hartree 2990.62499 3289.94316 3062.43953 115.81003 123.16767 -59.42135 + E(xc) -1794.40276 -1794.88226 -1794.84081 -0.35485 -0.06454 0.01235 + Local -3622.10641 -4534.24818 -3985.50255 -339.87804 -399.49718 75.58060 + n-local -430.53020 -405.15619 -412.56409 9.07811 10.95923 3.98664 + augment 216.52267 213.22481 214.73191 -0.76896 -2.27942 -0.33285 + Kinetic 7201.72098 7150.32696 7179.75349 -6.85736 -39.99261 -5.32795 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 6.62981 4.28234 17.03640 8.04381 -13.93020 -0.51435 + in kB 11.72440 7.57305 30.12778 14.22496 -24.63467 -0.90960 + external pressure = 16.48 kB 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4149( 2) --------------------------------------- +--------------------------------------- Iteration 4149( 3) --------------------------------------- +--------------------------------------- Iteration 4149( 4) --------------------------------------- +--------------------------------------- Iteration 4149( 5) --------------------------------------- +--------------------------------------- Iteration 4149( 6) --------------------------------------- +--------------------------------------- Iteration 4149( 7) --------------------------------------- +--------------------------------------- Iteration 4149( 8) --------------------------------------- +--------------------------------------- Iteration 4149( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.67610 -4476.16589 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Iteration 4151( 7) --------------------------------------- +--------------------------------------- Iteration 4151( 8) --------------------------------------- +--------------------------------------- Iteration 4151( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5084.98284 -4496.56259 -4756.06824 190.80786 249.77486 -36.73883 + Hartree 2992.17133 3302.48526 3089.43007 102.91068 116.24914 -71.29271 + E(xc) -1795.63459 -1795.72494 -1795.91325 -0.27149 -0.03781 0.09460 + Local -3646.87882 -4527.64825 -4058.46739 -291.31433 -352.85221 107.80515 + n-local -426.87879 -409.12608 -410.36829 6.53814 8.62898 3.07805 + augment 216.56708 213.71119 214.83053 -0.41936 -1.95631 -0.45301 + Kinetic 7205.67210 7157.52604 7182.81936 -2.84771 -35.57490 -7.72566 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.62603722 eV + + energy without entropy= -554.62603722 energy(sigma->0) = -554.62603722 +--------------------------------------- Iteration 4152( 1) --------------------------------------- +--------------------------------------- Iteration 4152( 2) --------------------------------------- +--------------------------------------- Iteration 4152( 3) --------------------------------------- +--------------------------------------- Iteration 4152( 4) --------------------------------------- +--------------------------------------- Iteration 4152( 5) --------------------------------------- +--------------------------------------- Iteration 4152( 6) --------------------------------------- +--------------------------------------- Iteration 4152( 7) --------------------------------------- +--------------------------------------- Iteration 4152( 8) --------------------------------------- +--------------------------------------- Iteration 4152( 9) --------------------------------------- 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4153( 2) --------------------------------------- +--------------------------------------- Iteration 4153( 3) --------------------------------------- +--------------------------------------- Iteration 4153( 4) --------------------------------------- +--------------------------------------- Iteration 4153( 5) --------------------------------------- +--------------------------------------- Iteration 4153( 6) --------------------------------------- +--------------------------------------- Iteration 4153( 7) --------------------------------------- +--------------------------------------- Iteration 4153( 8) --------------------------------------- +--------------------------------------- Iteration 4153( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5049.51867 -4516.03725 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5005.93299 -4516.72666 -4751.04801 202.36681 168.93377 31.70690 + Hartree 3018.34681 3317.70422 3107.29814 123.70806 69.78596 -32.76174 + E(xc) -1796.62169 -1796.35896 -1796.54378 -0.44466 -0.20706 0.10415 + Local -3744.69429 -4526.32471 -4085.85301 -327.07230 -229.91433 2.91499 + n-local -420.25239 -411.17351 -410.99730 7.78962 8.49918 4.60912 + augment 215.96121 213.99223 215.00465 -0.14069 -1.56009 -0.64821 + Kinetic 7201.09443 7166.31486 7189.18244 3.62598 -27.84589 -11.19723 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.67391 4.20027 23.81596 9.83282 -12.30845 -5.27202 + in kB 43.63423 7.42791 42.11701 17.38871 -21.76671 -9.32324 + external pressure = 31.06 kB 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--------------------------------------- +--------------------------------------- Iteration 4157( 3) --------------------------------------- +--------------------------------------- Iteration 4157( 4) --------------------------------------- +--------------------------------------- Iteration 4157( 5) --------------------------------------- +--------------------------------------- Iteration 4157( 6) --------------------------------------- +--------------------------------------- Iteration 4157( 7) --------------------------------------- +--------------------------------------- Iteration 4157( 8) --------------------------------------- +--------------------------------------- Iteration 4157( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4993.80196 -4511.35517 -4761.36897 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0.171698 -0.341815 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.19256153 eV + + energy without entropy= -554.19256153 energy(sigma->0) = -554.19256153 +--------------------------------------- Iteration 4159( 1) --------------------------------------- +--------------------------------------- Iteration 4159( 2) --------------------------------------- +--------------------------------------- Iteration 4159( 3) --------------------------------------- +--------------------------------------- Iteration 4159( 4) --------------------------------------- +--------------------------------------- Iteration 4159( 5) --------------------------------------- +--------------------------------------- Iteration 4159( 6) --------------------------------------- +--------------------------------------- Iteration 4159( 7) --------------------------------------- +--------------------------------------- Iteration 4159( 8) --------------------------------------- +--------------------------------------- Iteration 4159( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.15282 -4502.06804 -4790.23567 183.03887 137.25098 108.53086 + Hartree 3046.85822 3313.58131 3093.64464 109.67993 38.25543 4.65711 + E(xc) -1796.66481 -1796.60719 -1796.53915 -0.47769 -0.39237 0.03517 + Local -3808.01010 -4533.50122 -4036.57682 -293.53920 -165.01679 -108.43811 + n-local -419.77225 -408.47982 -413.51357 7.91915 10.73413 7.36029 + augment 215.72477 213.93043 215.30642 -0.08187 -1.55456 -0.75288 + Kinetic 7198.02333 7166.68836 7193.24581 5.11345 -25.80172 -12.18519 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4161( 3) --------------------------------------- +--------------------------------------- Iteration 4161( 4) --------------------------------------- +--------------------------------------- Iteration 4161( 5) --------------------------------------- +--------------------------------------- Iteration 4161( 6) --------------------------------------- +--------------------------------------- Iteration 4161( 7) --------------------------------------- +--------------------------------------- Iteration 4161( 8) --------------------------------------- +--------------------------------------- Iteration 4161( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4951.24445 -4498.65385 -4821.46331 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Iteration 4163( 7) --------------------------------------- +--------------------------------------- Iteration 4163( 8) --------------------------------------- +--------------------------------------- Iteration 4163( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.81016 -4492.32627 -4847.01549 83.86504 73.65518 142.55805 + Hartree 3068.23147 3295.98632 3068.83081 38.90169 19.07775 19.42151 + E(xc) -1796.08059 -1796.29666 -1796.11327 -0.39226 -0.18265 0.03397 + Local -3855.44891 -4521.82700 -3956.54263 -123.00740 -86.02983 -156.83072 + n-local -422.07791 -406.83685 -416.00737 5.34015 5.99384 8.40418 + augment 215.88389 213.71393 215.57890 0.04011 -1.22944 -0.86500 + Kinetic 7197.31152 7160.21648 7194.06171 6.13134 -23.55064 -13.26933 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4165( 3) --------------------------------------- +--------------------------------------- Iteration 4165( 4) --------------------------------------- +--------------------------------------- Iteration 4165( 5) --------------------------------------- +--------------------------------------- Iteration 4165( 6) --------------------------------------- +--------------------------------------- Iteration 4165( 7) --------------------------------------- +--------------------------------------- Iteration 4165( 8) --------------------------------------- +--------------------------------------- Iteration 4165( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4954.89458 -4474.96481 -4868.71614 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+--------------------------------------- Iteration 4166( 5) --------------------------------------- +--------------------------------------- Iteration 4166( 6) --------------------------------------- +--------------------------------------- Iteration 4166( 7) --------------------------------------- +--------------------------------------- Iteration 4166( 8) --------------------------------------- +--------------------------------------- Iteration 4166( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.00737 -4464.32965 -4879.40061 5.81388 53.22584 126.14377 + Hartree 3058.53744 3301.94490 3053.37991 8.95946 20.13682 21.43377 + E(xc) -1795.52413 -1796.00352 -1795.71381 -0.20459 -0.07316 0.23108 + Local -3831.99381 -4552.51740 -3909.31369 -19.44918 -68.38895 -146.41642 + 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7) --------------------------------------- +--------------------------------------- Iteration 4167( 8) --------------------------------------- +--------------------------------------- Iteration 4167( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.44043 -4455.08775 -4889.68307 -8.80941 57.03367 121.81004 + Hartree 3053.41741 3308.40857 3045.53061 11.78889 21.41978 23.88511 + E(xc) -1795.29842 -1795.82387 -1795.50803 -0.12346 -0.08507 0.28679 + Local -3820.92958 -4567.71869 -3891.30958 -10.20258 -73.25552 -145.51106 + n-local -425.18329 -403.35251 -416.23020 -1.04099 3.78960 4.71227 + augment 216.02448 213.11465 215.33192 0.43731 -1.01813 -0.80022 + Kinetic 7198.33831 7153.79637 7191.63146 10.10266 -21.31115 -14.41058 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4169( 2) --------------------------------------- +--------------------------------------- Iteration 4169( 3) --------------------------------------- +--------------------------------------- Iteration 4169( 4) --------------------------------------- +--------------------------------------- Iteration 4169( 5) --------------------------------------- +--------------------------------------- Iteration 4169( 6) --------------------------------------- +--------------------------------------- Iteration 4169( 7) --------------------------------------- +--------------------------------------- Iteration 4169( 8) --------------------------------------- +--------------------------------------- Iteration 4169( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4972.95325 -4447.68037 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--------------------------------------- +--------------------------------------- Iteration 4170( 5) --------------------------------------- +--------------------------------------- Iteration 4170( 6) --------------------------------------- +--------------------------------------- Iteration 4170( 7) --------------------------------------- +--------------------------------------- Iteration 4170( 8) --------------------------------------- +--------------------------------------- Iteration 4170( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.30249 -4450.45404 -4907.74352 11.95939 96.35517 121.58885 + Hartree 3051.66868 3332.30845 3013.92818 48.13485 26.17733 36.10573 + E(xc) -1794.70421 -1795.10594 -1795.02824 -0.08981 -0.23801 0.37549 + Local -3818.55244 -4599.28759 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Iteration 4171( 6) --------------------------------------- +--------------------------------------- Iteration 4171( 7) --------------------------------------- +--------------------------------------- Iteration 4171( 8) --------------------------------------- +--------------------------------------- Iteration 4171( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.14012 -4456.02917 -4908.64020 38.08200 115.43131 123.36178 + Hartree 3058.31389 3338.12398 3003.78287 62.70350 29.06380 39.87775 + E(xc) -1794.61909 -1794.94416 -1795.04194 -0.17668 -0.29755 0.39429 + Local -3832.49603 -4601.42711 -3826.30748 -111.07012 -135.10179 -162.83384 + n-local -424.89272 -406.19654 -411.60581 -0.71388 8.18170 2.73159 + augment 215.71596 212.80240 214.55234 0.53240 -1.21647 -0.84390 + 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Iteration 4173( 1) --------------------------------------- +--------------------------------------- Iteration 4173( 2) --------------------------------------- +--------------------------------------- Iteration 4173( 3) --------------------------------------- +--------------------------------------- Iteration 4173( 4) --------------------------------------- +--------------------------------------- Iteration 4173( 5) --------------------------------------- +--------------------------------------- Iteration 4173( 6) --------------------------------------- +--------------------------------------- Iteration 4173( 7) --------------------------------------- +--------------------------------------- Iteration 4173( 8) --------------------------------------- +--------------------------------------- Iteration 4173( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4175( 5) --------------------------------------- +--------------------------------------- Iteration 4175( 6) --------------------------------------- +--------------------------------------- Iteration 4175( 7) --------------------------------------- +--------------------------------------- Iteration 4175( 8) --------------------------------------- +--------------------------------------- Iteration 4175( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4922.78992 -4469.26120 -4926.20367 133.41120 179.72933 127.62305 + Hartree 3095.19558 3327.58283 2989.94529 89.28519 51.43999 36.92119 + E(xc) -1794.37645 -1794.75781 -1795.04353 -0.53540 -0.34134 0.31450 + Local -3910.28110 -4578.13748 -3794.35022 -226.24783 -218.95622 -160.22375 + n-local -424.54791 -405.52206 -409.49256 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TOTEN = -554.68377905 eV + + energy without entropy= -554.68377905 energy(sigma->0) = -554.68377905 +--------------------------------------- Iteration 4177( 1) --------------------------------------- +--------------------------------------- Iteration 4177( 2) --------------------------------------- +--------------------------------------- Iteration 4177( 3) --------------------------------------- +--------------------------------------- Iteration 4177( 4) --------------------------------------- +--------------------------------------- Iteration 4177( 5) --------------------------------------- +--------------------------------------- Iteration 4177( 6) --------------------------------------- +--------------------------------------- Iteration 4177( 7) --------------------------------------- +--------------------------------------- Iteration 4177( 8) --------------------------------------- +--------------------------------------- Iteration 4177( 9) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 4178( 3) --------------------------------------- +--------------------------------------- Iteration 4178( 4) --------------------------------------- +--------------------------------------- Iteration 4178( 5) --------------------------------------- +--------------------------------------- Iteration 4178( 6) --------------------------------------- +--------------------------------------- Iteration 4178( 7) --------------------------------------- +--------------------------------------- Iteration 4178( 8) --------------------------------------- +--------------------------------------- Iteration 4178( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.49949 -4439.28997 -4953.37672 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+--------------------------------------- Iteration 4179( 5) --------------------------------------- +--------------------------------------- Iteration 4179( 6) --------------------------------------- +--------------------------------------- Iteration 4179( 7) --------------------------------------- +--------------------------------------- Iteration 4179( 8) --------------------------------------- +--------------------------------------- Iteration 4179( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.88304 -4419.70980 -4959.89674 157.74148 191.18998 111.27975 + Hartree 3111.34309 3331.39536 3006.32847 89.74712 76.16727 6.83019 + E(xc) -1795.25198 -1795.74853 -1795.78558 -0.45151 -0.06634 0.08474 + Local -3954.03686 -4626.52263 -3782.42856 -249.09417 -256.17129 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4180( 7) --------------------------------------- +--------------------------------------- Iteration 4180( 8) --------------------------------------- +--------------------------------------- Iteration 4180( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4890.90669 -4396.37126 -4964.42755 167.08094 191.08481 102.36401 + Hartree 3111.46966 3345.74760 3011.31197 97.59850 80.75117 -2.48547 + E(xc) -1795.82325 -1796.27766 -1796.27067 -0.39505 0.00746 0.02843 + Local -3957.44571 -4663.51282 -3783.99046 -266.03158 -261.02408 -93.50875 + n-local -422.51093 -400.73629 -414.40831 5.45759 6.88925 7.73144 + augment 215.65901 212.27861 214.94052 0.10366 -1.58408 -0.85740 + Kinetic 7205.24865 7150.51976 7197.61843 6.28205 -28.67992 -13.18639 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4182( 3) --------------------------------------- +--------------------------------------- Iteration 4182( 4) --------------------------------------- +--------------------------------------- Iteration 4182( 5) --------------------------------------- +--------------------------------------- Iteration 4182( 6) --------------------------------------- +--------------------------------------- Iteration 4182( 7) --------------------------------------- +--------------------------------------- Iteration 4182( 8) --------------------------------------- +--------------------------------------- Iteration 4182( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.06335 -4345.32399 -4964.89139 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7) --------------------------------------- +--------------------------------------- Iteration 4184( 8) --------------------------------------- +--------------------------------------- Iteration 4184( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.57414 -4304.76835 -4948.51429 256.66385 217.38081 60.37488 + Hartree 3103.54386 3418.86908 3032.52925 171.79581 94.82185 -25.07341 + E(xc) -1797.85907 -1798.26024 -1798.07247 -0.23292 0.06508 -0.04913 + Local -3936.62923 -4826.28961 -3823.61691 -428.06706 -300.50754 -31.68824 + n-local -421.97112 -399.36599 -416.78294 4.89011 6.87064 7.34068 + augment 216.43283 212.84097 215.89085 -0.17132 -1.58861 -0.64736 + Kinetic 7214.42757 7157.30090 7206.04330 1.42170 -28.73293 -9.63357 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4188( 7) --------------------------------------- +--------------------------------------- Iteration 4188( 8) --------------------------------------- +--------------------------------------- Iteration 4188( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.75147 -4323.93695 -4865.05784 374.32321 281.61098 22.69776 + Hartree 3115.53417 3429.29369 3059.34083 231.58996 110.23329 -6.57503 + E(xc) -1798.49012 -1798.88687 -1798.87870 -0.42777 -0.19399 0.22001 + Local -3938.80908 -4818.11182 -3930.66949 -600.08077 -375.98929 -20.07122 + n-local -424.28566 -402.04315 -413.75767 10.49088 12.25602 1.02900 + augment 216.91576 213.36585 216.04962 -0.66481 -1.79399 -0.26948 + Kinetic 7217.95359 7161.29091 7206.87667 -3.34545 -27.92286 -6.64471 + Fock 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.87832803 eV + + energy without entropy= -554.87832803 energy(sigma->0) = -554.87832803 +--------------------------------------- Iteration 4189( 1) --------------------------------------- +--------------------------------------- Iteration 4189( 2) --------------------------------------- +--------------------------------------- Iteration 4189( 3) --------------------------------------- +--------------------------------------- Iteration 4189( 4) --------------------------------------- +--------------------------------------- Iteration 4189( 5) --------------------------------------- +--------------------------------------- Iteration 4189( 6) --------------------------------------- +--------------------------------------- Iteration 4189( 7) --------------------------------------- +--------------------------------------- Iteration 4189( 8) --------------------------------------- +--------------------------------------- Iteration 4189( 9) --------------------------------------- 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4190( 2) --------------------------------------- +--------------------------------------- Iteration 4190( 3) --------------------------------------- +--------------------------------------- Iteration 4190( 4) --------------------------------------- +--------------------------------------- Iteration 4190( 5) --------------------------------------- +--------------------------------------- Iteration 4190( 6) --------------------------------------- +--------------------------------------- Iteration 4190( 7) --------------------------------------- +--------------------------------------- Iteration 4190( 8) --------------------------------------- +--------------------------------------- Iteration 4190( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4902.26532 -4381.88764 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--------------------------------------- +--------------------------------------- Iteration 4191( 5) --------------------------------------- +--------------------------------------- Iteration 4191( 6) --------------------------------------- +--------------------------------------- Iteration 4191( 7) --------------------------------------- +--------------------------------------- Iteration 4191( 8) --------------------------------------- +--------------------------------------- Iteration 4191( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.54246 -4415.48420 -4803.49314 372.33453 309.78451 14.26122 + Hartree 3134.26182 3379.49014 3082.14903 206.38516 126.40245 6.53484 + E(xc) -1798.15614 -1798.44938 -1798.62392 -0.60597 -0.19898 0.34556 + Local -3980.24679 -4678.73491 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----------------------------------------------------------------------------------- + total drift: 0.065330 0.072760 -0.099383 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.56482843 eV + + energy without entropy= -554.56482843 energy(sigma->0) = -554.56482843 +--------------------------------------- Iteration 4192( 1) --------------------------------------- +--------------------------------------- Iteration 4192( 2) --------------------------------------- +--------------------------------------- Iteration 4192( 3) --------------------------------------- +--------------------------------------- Iteration 4192( 4) --------------------------------------- +--------------------------------------- Iteration 4192( 5) --------------------------------------- +--------------------------------------- Iteration 4192( 6) --------------------------------------- +--------------------------------------- Iteration 4192( 7) --------------------------------------- +--------------------------------------- Iteration 4192( 8) --------------------------------------- +--------------------------------------- Iteration 4192( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.87193 -4448.94071 -4791.44750 345.07917 311.05199 23.01818 + Hartree 3135.75971 3358.86777 3089.10176 188.24954 129.51720 9.58351 + E(xc) -1797.89193 -1798.15327 -1798.33052 -0.58821 -0.18268 0.34385 + Local -3990.22893 -4625.61557 -4030.07829 -525.67394 -426.25547 -38.56555 + n-local -422.72078 -406.26506 -409.88036 12.96242 12.17894 -1.43128 + augment 216.57951 213.50817 215.30402 -0.72405 -1.77892 -0.21445 + Kinetic 7215.08412 7163.11301 7200.58242 -3.36057 -27.46700 -6.91283 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 28.48259 13.28715 32.02434 15.94437 -2.93594 -14.17856 + in kB 50.36965 23.49749 56.63302 28.19660 -5.19203 -25.07389 + external pressure = 43.50 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.882380 0.239960 1.282710 + 4.55838 4.81926 3.01918 0.392728 2.100237 3.548520 + 4.90278 8.45348 7.01477 -1.391477 0.537086 -2.467371 + -0.30756 1.71503 2.90398 0.129773 0.000233 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7.56483 3.89379 -0.245362 -0.376938 0.007751 + 2.18793 5.72450 1.69525 0.571094 0.818268 2.334494 + 1.08078 0.96185 6.47243 0.398206 1.466771 -0.779268 + 8.41505 0.22104 6.12449 0.875772 -0.579226 0.751370 + 3.57709 5.28885 10.55357 -0.214810 -0.983195 -0.532022 + 7.25169 4.01865 8.35700 -0.146520 -1.451350 0.668399 + 5.37713 1.53464 3.31096 0.179803 1.204331 -2.039897 + 2.75563 8.50734 10.36614 0.221898 0.803651 0.876290 + 5.99490 0.80442 5.52804 -0.705834 0.133005 0.450250 + 1.85223 3.28559 10.74616 0.589609 0.759358 0.646124 + 4.85972 5.08164 8.46511 0.630734 2.646334 -6.445276 + 0.67566 8.02363 8.81500 1.689140 0.327366 -0.661656 + 1.46475 3.36870 5.56270 -0.450247 0.198144 0.448649 + 4.23936 1.41899 0.88344 -0.464878 -1.791882 0.120497 + ----------------------------------------------------------------------------------- + total drift: -0.109450 -0.160516 -0.147508 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.40791501 eV + + energy without entropy= -554.40791501 energy(sigma->0) = -554.40791501 +--------------------------------------- Iteration 4193( 1) --------------------------------------- +--------------------------------------- Iteration 4193( 2) --------------------------------------- +--------------------------------------- Iteration 4193( 3) --------------------------------------- +--------------------------------------- Iteration 4193( 4) --------------------------------------- +--------------------------------------- Iteration 4193( 5) --------------------------------------- +--------------------------------------- Iteration 4193( 6) --------------------------------------- +--------------------------------------- Iteration 4193( 7) --------------------------------------- +--------------------------------------- Iteration 4193( 8) --------------------------------------- +--------------------------------------- Iteration 4193( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4877.19745 -4480.43321 -4785.05400 308.63184 307.99074 39.04593 + Hartree 3133.55887 3339.21631 3094.41545 169.01020 130.05204 12.55542 + E(xc) -1797.54635 -1797.78433 -1797.92583 -0.53070 -0.17169 0.31578 + Local -3995.02524 -4575.63315 -4041.45368 -471.76316 -424.19745 -56.51956 + n-local -422.04801 -407.07846 -410.16809 11.36565 12.01405 -0.63653 + augment 216.39655 213.52344 215.11176 -0.58906 -1.76444 -0.30707 + Kinetic 7212.94070 7163.42921 7197.69242 -2.16614 -27.46105 -8.20626 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.85189 12.01263 29.39084 13.95863 -3.53781 -13.75228 + in kB 49.25430 21.24357 51.97584 24.68496 -6.25639 -24.32003 + external pressure = 40.82 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -2.023590 0.224008 1.565548 + 4.56738 4.80848 3.02025 -0.067077 2.606414 4.062764 + 4.90261 8.46070 7.01631 -1.268888 0.333398 -2.726312 + -0.29287 1.71590 2.91349 -0.416521 -0.247150 -0.791696 + 2.66349 2.39104 9.60147 -0.519278 0.774987 -0.346818 + -3.42422 8.06207 9.50381 -1.493250 -0.135435 0.421776 + 7.39509 0.37660 4.86799 1.917411 -1.051796 0.192147 + 2.94503 3.99539 5.44399 2.280240 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+--------------------------------------- Iteration 4194( 1) --------------------------------------- +--------------------------------------- Iteration 4194( 2) --------------------------------------- +--------------------------------------- Iteration 4194( 3) --------------------------------------- +--------------------------------------- Iteration 4194( 4) --------------------------------------- +--------------------------------------- Iteration 4194( 5) --------------------------------------- +--------------------------------------- Iteration 4194( 6) --------------------------------------- +--------------------------------------- Iteration 4194( 7) --------------------------------------- +--------------------------------------- Iteration 4194( 8) --------------------------------------- +--------------------------------------- Iteration 4194( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 4195( 3) --------------------------------------- +--------------------------------------- Iteration 4195( 4) --------------------------------------- +--------------------------------------- Iteration 4195( 5) --------------------------------------- +--------------------------------------- Iteration 4195( 6) --------------------------------------- +--------------------------------------- Iteration 4195( 7) --------------------------------------- +--------------------------------------- Iteration 4195( 8) --------------------------------------- +--------------------------------------- Iteration 4195( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4865.83250 -4531.83185 -4788.06452 228.53099 289.93927 88.46353 + Hartree 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4196( 5) --------------------------------------- +--------------------------------------- Iteration 4196( 6) --------------------------------------- +--------------------------------------- Iteration 4196( 7) --------------------------------------- +--------------------------------------- Iteration 4196( 8) --------------------------------------- +--------------------------------------- Iteration 4196( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4861.26765 -4550.39706 -4795.00254 195.25689 277.13549 116.64105 + Hartree 3113.81656 3298.95138 3094.28032 128.02557 117.45228 19.25074 + E(xc) -1796.39770 -1796.67816 -1796.59678 -0.22598 -0.07892 0.05276 + Local -3987.59046 -4469.64324 -4031.43430 -324.68389 -382.41642 -133.45114 + n-local -420.12279 -408.59630 -412.47628 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--------------------------------------- +--------------------------------------- Iteration 4199( 3) --------------------------------------- +--------------------------------------- Iteration 4199( 4) --------------------------------------- +--------------------------------------- Iteration 4199( 5) --------------------------------------- +--------------------------------------- Iteration 4199( 6) --------------------------------------- +--------------------------------------- Iteration 4199( 7) --------------------------------------- +--------------------------------------- Iteration 4199( 8) --------------------------------------- +--------------------------------------- Iteration 4199( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4846.53290 -4585.89569 -4813.50299 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0.061548 -0.024741 -0.344486 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.62190589 eV + + energy without entropy= -554.62190589 energy(sigma->0) = -554.62190589 +--------------------------------------- Iteration 4201( 1) --------------------------------------- +--------------------------------------- Iteration 4201( 2) --------------------------------------- +--------------------------------------- Iteration 4201( 3) --------------------------------------- +--------------------------------------- Iteration 4201( 4) --------------------------------------- +--------------------------------------- Iteration 4201( 5) --------------------------------------- +--------------------------------------- Iteration 4201( 6) --------------------------------------- +--------------------------------------- Iteration 4201( 7) --------------------------------------- +--------------------------------------- Iteration 4201( 8) --------------------------------------- +--------------------------------------- Iteration 4201( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4840.24701 -4607.99350 -4805.58543 200.04263 256.72940 154.34349 + Hartree 3100.16138 3278.27133 3086.48835 151.09828 93.84618 0.97580 + E(xc) -1795.92240 -1796.41606 -1796.19194 -0.00965 0.01508 -0.20835 + Local -3989.04617 -4396.71479 -4013.61770 -352.94020 -336.26608 -144.36374 + n-local -418.59934 -408.54641 -411.85470 1.56006 9.83687 12.06019 + augment 215.14290 214.00438 214.37246 -0.00239 -1.87116 -1.27226 + Kinetic 7194.26575 7175.46424 7183.05646 1.77651 -33.63609 -19.23501 + Fock 0.00000 0.00000 0.00000 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Iteration 4204( 4) --------------------------------------- +--------------------------------------- Iteration 4204( 5) --------------------------------------- +--------------------------------------- Iteration 4204( 6) --------------------------------------- +--------------------------------------- Iteration 4204( 7) --------------------------------------- +--------------------------------------- Iteration 4204( 8) --------------------------------------- +--------------------------------------- Iteration 4204( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4848.59736 -4651.66162 -4756.58877 293.40055 288.28855 53.80906 + Hartree 3100.96037 3249.76012 3111.84575 175.19604 106.42782 -40.79254 + E(xc) -1796.01856 -1796.57153 -1796.56129 -0.23278 0.00968 0.00485 + Local 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Iteration 4205( 6) --------------------------------------- +--------------------------------------- Iteration 4205( 7) --------------------------------------- +--------------------------------------- Iteration 4205( 8) --------------------------------------- +--------------------------------------- Iteration 4205( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4854.06820 -4665.03905 -4735.86114 320.36665 299.58602 9.73971 + Hartree 3099.67541 3239.74885 3124.36248 179.22979 114.13242 -58.94917 + E(xc) -1796.17606 -1796.72873 -1796.78932 -0.31543 0.01163 0.08398 + Local -3977.70218 -4300.95763 -4118.33554 -490.77143 -396.46274 52.77066 + n-local -421.87721 -411.72057 -408.41363 10.33973 11.09741 5.34095 + augment 215.58603 214.54580 214.41806 -0.81815 -2.10948 -0.89112 + 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+--------------------------------------- Iteration 4206( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4859.30133 -4675.05277 -4716.60077 340.83922 309.72776 -33.92545 + Hartree 3096.79213 3232.70420 3137.36946 181.60081 122.34380 -77.70002 + E(xc) -1796.41416 -1796.94424 -1797.05183 -0.37583 0.00439 0.15665 + Local -3970.55698 -4283.40826 -4150.02546 -511.78440 -414.45858 112.69802 + n-local -421.96534 -411.96562 -407.63984 12.05959 11.13031 3.53057 + augment 215.71796 214.63332 214.44251 -0.97758 -2.12870 -0.76484 + Kinetic 7197.71459 7179.30076 7182.95244 -8.55260 -37.34206 -13.75958 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 18.75968 16.04019 20.21931 12.80922 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Iteration 4207( 1) --------------------------------------- +--------------------------------------- Iteration 4207( 2) --------------------------------------- +--------------------------------------- Iteration 4207( 3) --------------------------------------- +--------------------------------------- Iteration 4207( 4) --------------------------------------- +--------------------------------------- Iteration 4207( 5) --------------------------------------- +--------------------------------------- Iteration 4207( 6) --------------------------------------- +--------------------------------------- Iteration 4207( 7) --------------------------------------- +--------------------------------------- Iteration 4207( 8) --------------------------------------- +--------------------------------------- Iteration 4207( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4210( 7) --------------------------------------- +--------------------------------------- Iteration 4210( 8) --------------------------------------- +--------------------------------------- Iteration 4210( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4891.67670 -4658.77556 -4688.81343 353.59028 316.90462 -146.48797 + Hartree 3060.38172 3256.93061 3161.21330 185.06120 146.23597 -139.78315 + E(xc) -1797.01732 -1797.28194 -1797.37076 -0.31541 -0.01200 0.25473 + Local -3901.04525 -4325.00261 -4200.95047 -528.40024 -446.54753 282.17268 + n-local -420.36601 -414.04198 -409.05359 11.81293 10.30155 0.19429 + augment 216.01028 214.90070 214.72130 -1.12025 -2.00989 -0.46063 + Kinetic 7200.86054 7180.85278 7183.39284 -11.58062 -35.45260 -9.90468 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4212( 2) --------------------------------------- +--------------------------------------- Iteration 4212( 3) --------------------------------------- +--------------------------------------- Iteration 4212( 4) --------------------------------------- +--------------------------------------- Iteration 4212( 5) --------------------------------------- +--------------------------------------- Iteration 4212( 6) --------------------------------------- +--------------------------------------- Iteration 4212( 7) --------------------------------------- +--------------------------------------- Iteration 4212( 8) --------------------------------------- +--------------------------------------- Iteration 4212( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4214( 5) --------------------------------------- +--------------------------------------- Iteration 4214( 6) --------------------------------------- +--------------------------------------- Iteration 4214( 7) --------------------------------------- +--------------------------------------- Iteration 4214( 8) --------------------------------------- +--------------------------------------- Iteration 4214( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.61352 -4570.53376 -4730.69007 321.56779 266.03389 -115.94306 + Hartree 3015.47140 3322.57624 3118.16168 185.92707 137.67360 -149.53708 + E(xc) -1796.59522 -1796.91910 -1796.86493 -0.09046 0.12137 0.06542 + Local -3785.64767 -4481.09161 -4114.09984 -501.25469 -391.71219 266.92045 + n-local -421.24461 -411.85317 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--------------------------------------- +--------------------------------------- Iteration 4215( 8) --------------------------------------- +--------------------------------------- Iteration 4215( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.20703 -4556.10197 -4745.57749 315.75985 257.29590 -89.81939 + Hartree 3009.85837 3326.46432 3104.03354 185.13811 133.19069 -141.43413 + E(xc) -1796.31903 -1796.72498 -1796.62149 -0.04322 0.13341 0.00528 + Local -3764.80477 -4499.00985 -4085.11227 -495.42183 -378.66939 235.06098 + n-local -421.70189 -410.50851 -409.62470 6.90022 5.95553 5.77642 + augment 215.74213 214.42986 214.39166 -0.88023 -1.61718 -0.82975 + Kinetic 7197.58041 7179.37966 7180.48750 -9.85678 -31.99854 -13.55881 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4990.26922 -4550.43429 -4760.21980 312.48844 254.25084 -59.83691 + Hartree 3006.35309 3321.79749 3090.91929 183.73861 130.21036 -129.95959 + E(xc) -1795.90905 -1796.39204 -1796.25201 -0.01502 0.14152 -0.05172 + Local -3748.64015 -4499.41031 -4057.69266 -491.20177 -372.43870 196.04142 + n-local -422.53335 -409.37369 -409.56625 6.44003 5.96501 7.25199 + augment 215.65987 214.26382 214.28460 -0.83784 -1.64058 -0.96362 + Kinetic 7196.05491 7177.27568 7179.25488 -9.47328 -32.33891 -15.25643 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 17.48891 14.49948 17.50086 1.13918 -15.85048 -2.77485 + in kB 30.92803 25.64141 30.94917 2.01457 -28.03057 -4.90714 + external pressure = 29.17 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--------------------------------------- +--------------------------------------- Iteration 4217( 3) --------------------------------------- +--------------------------------------- Iteration 4217( 4) --------------------------------------- +--------------------------------------- Iteration 4217( 5) --------------------------------------- +--------------------------------------- Iteration 4217( 6) --------------------------------------- +--------------------------------------- Iteration 4217( 7) --------------------------------------- +--------------------------------------- Iteration 4217( 8) --------------------------------------- +--------------------------------------- Iteration 4217( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.54241 -4553.42665 -4773.15655 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+--------------------------------------- Iteration 4219( 7) --------------------------------------- +--------------------------------------- Iteration 4219( 8) --------------------------------------- +--------------------------------------- Iteration 4219( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.35863 -4576.74091 -4789.44673 317.18791 280.34680 26.65731 + Hartree 3007.52468 3273.88156 3064.15345 175.29657 135.62740 -86.38931 + E(xc) -1794.39478 -1795.02765 -1794.92680 -0.09209 0.15492 -0.13197 + Local -3729.46511 -4422.86195 -4002.85217 -486.43980 -401.81058 71.10553 + n-local -425.69313 -408.98175 -409.38053 7.62674 7.01068 10.42459 + augment 215.50716 213.80291 214.04235 -0.81019 -1.88248 -1.30835 + Kinetic 7190.91282 7168.08318 7174.71435 -8.33241 -35.53779 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1) --------------------------------------- +--------------------------------------- Iteration 4221( 2) --------------------------------------- +--------------------------------------- Iteration 4221( 3) --------------------------------------- +--------------------------------------- Iteration 4221( 4) --------------------------------------- +--------------------------------------- Iteration 4221( 5) --------------------------------------- +--------------------------------------- Iteration 4221( 6) --------------------------------------- +--------------------------------------- Iteration 4221( 7) --------------------------------------- +--------------------------------------- Iteration 4221( 8) --------------------------------------- +--------------------------------------- Iteration 4221( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4222( 3) --------------------------------------- +--------------------------------------- Iteration 4222( 4) --------------------------------------- +--------------------------------------- Iteration 4222( 5) --------------------------------------- +--------------------------------------- Iteration 4222( 6) --------------------------------------- +--------------------------------------- Iteration 4222( 7) --------------------------------------- +--------------------------------------- Iteration 4222( 8) --------------------------------------- +--------------------------------------- Iteration 4222( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.04026 -4616.32311 -4800.41333 317.10205 329.79763 76.69580 + Hartree 3016.21280 3234.54048 3049.13005 161.04404 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.34786601 eV + + energy without entropy= -554.34786601 energy(sigma->0) = -554.34786601 +--------------------------------------- Iteration 4224( 1) --------------------------------------- +--------------------------------------- Iteration 4224( 2) --------------------------------------- +--------------------------------------- Iteration 4224( 3) --------------------------------------- +--------------------------------------- Iteration 4224( 4) --------------------------------------- +--------------------------------------- Iteration 4224( 5) --------------------------------------- +--------------------------------------- Iteration 4224( 6) --------------------------------------- +--------------------------------------- Iteration 4224( 7) --------------------------------------- +--------------------------------------- Iteration 4224( 8) --------------------------------------- +--------------------------------------- Iteration 4224( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.57741 -4622.31900 -4821.65383 300.98666 351.13966 91.72442 + Hartree 3017.62432 3234.61334 3030.79083 151.99645 153.24889 -40.77354 + E(xc) -1793.35068 -1793.69086 -1793.92484 -0.26230 0.07151 -0.06998 + Local -3751.09181 -4336.32775 -3938.02938 -447.21949 -485.79006 -39.81370 + n-local -424.39458 -410.57204 -407.39784 9.83954 11.05219 10.60665 + augment 215.15831 213.24848 213.77273 -0.68599 -2.26702 -1.52855 + Kinetic 7188.22642 7158.49269 7172.26545 -5.07328 -40.04244 -23.51968 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 7.36738 0.21766 12.59593 9.58159 -12.58726 -3.37437 + in kB 13.02874 0.38493 22.27510 16.94443 -22.25977 -5.96736 + external pressure = 11.90 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.332896 -0.988459 0.285928 + 4.49567 4.69774 3.15544 1.370932 2.345165 -0.496011 + 4.93519 8.45266 6.92635 -1.493382 -0.338200 1.484057 + -0.30434 1.80267 2.80007 0.733337 -0.324941 2.011101 + 2.61808 2.46180 9.71539 -0.094818 1.195378 -0.404600 + -3.48617 8.04695 9.58894 0.125670 -1.825534 -0.563795 + 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Iteration 4226( 2) --------------------------------------- +--------------------------------------- Iteration 4226( 3) --------------------------------------- +--------------------------------------- Iteration 4226( 4) --------------------------------------- +--------------------------------------- Iteration 4226( 5) --------------------------------------- +--------------------------------------- Iteration 4226( 6) --------------------------------------- +--------------------------------------- Iteration 4226( 7) --------------------------------------- +--------------------------------------- Iteration 4226( 8) --------------------------------------- +--------------------------------------- Iteration 4226( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.20913 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--------------------------------------- +--------------------------------------- Iteration 4227( 5) --------------------------------------- +--------------------------------------- Iteration 4227( 6) --------------------------------------- +--------------------------------------- Iteration 4227( 7) --------------------------------------- +--------------------------------------- Iteration 4227( 8) --------------------------------------- +--------------------------------------- Iteration 4227( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.78339 -4586.19312 -4884.93293 269.85378 348.71814 94.74983 + Hartree 3020.58693 3262.23314 2992.35490 142.42035 140.20424 -32.31218 + E(xc) -1793.23356 -1793.39754 -1793.59397 -0.21931 -0.00388 -0.06982 + Local -3770.58134 -4399.57832 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Iteration 4228( 6) --------------------------------------- +--------------------------------------- Iteration 4228( 7) --------------------------------------- +--------------------------------------- Iteration 4228( 8) --------------------------------------- +--------------------------------------- Iteration 4228( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.58149 -4566.30361 -4909.94855 260.99039 339.10562 90.25519 + Hartree 3023.87322 3271.71801 2981.66776 138.72149 133.20628 -29.91322 + E(xc) -1793.37393 -1793.54102 -1793.61803 -0.21965 -0.02084 -0.05669 + Local -3780.82014 -4428.14177 -3802.26378 -397.27275 -452.67335 -51.75377 + n-local -422.78838 -410.54727 -412.10642 7.93222 12.75808 9.68368 + augment 215.26312 213.32518 214.22335 -0.38575 -2.37998 -1.33252 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.04159403 eV + + energy without entropy= -555.04159403 energy(sigma->0) = -555.04159403 +--------------------------------------- Iteration 4229( 1) --------------------------------------- +--------------------------------------- Iteration 4229( 2) --------------------------------------- +--------------------------------------- Iteration 4229( 3) --------------------------------------- +--------------------------------------- Iteration 4229( 4) --------------------------------------- +--------------------------------------- Iteration 4229( 5) --------------------------------------- +--------------------------------------- Iteration 4229( 6) --------------------------------------- +--------------------------------------- Iteration 4229( 7) --------------------------------------- +--------------------------------------- Iteration 4229( 8) --------------------------------------- +--------------------------------------- Iteration 4229( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.26565 -4547.12067 -4933.19955 252.20697 326.55893 82.90820 + Hartree 3028.16143 3277.97394 2973.95367 133.73557 126.22874 -27.50880 + E(xc) -1793.58051 -1793.78649 -1793.69546 -0.22651 -0.02707 -0.02675 + Local -3792.09925 -4452.41918 -3772.68211 -383.50442 -433.48557 -48.20690 + n-local -422.16059 -409.05213 -413.90261 7.78662 12.58993 8.81232 + augment 215.24350 213.29271 214.37362 -0.35576 -2.36153 -1.21335 + Kinetic 7187.37656 7155.90722 7174.89826 -1.92313 -40.37852 -19.75426 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.44830 1.56821 6.51863 7.71934 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4230( 1) --------------------------------------- +--------------------------------------- Iteration 4230( 2) --------------------------------------- +--------------------------------------- Iteration 4230( 3) --------------------------------------- +--------------------------------------- Iteration 4230( 4) --------------------------------------- +--------------------------------------- Iteration 4230( 5) --------------------------------------- +--------------------------------------- Iteration 4230( 6) --------------------------------------- +--------------------------------------- Iteration 4230( 7) --------------------------------------- +--------------------------------------- Iteration 4230( 8) --------------------------------------- +--------------------------------------- Iteration 4230( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4231( 3) --------------------------------------- +--------------------------------------- Iteration 4231( 4) --------------------------------------- +--------------------------------------- Iteration 4231( 5) --------------------------------------- +--------------------------------------- Iteration 4231( 6) --------------------------------------- +--------------------------------------- Iteration 4231( 7) --------------------------------------- +--------------------------------------- Iteration 4231( 8) --------------------------------------- +--------------------------------------- Iteration 4231( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.49192 -4526.58577 -4961.79532 231.01493 299.36427 61.32574 + Hartree 3036.88509 3275.19091 2969.54096 119.03972 115.86025 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--------------------------------------- +--------------------------------------- Iteration 4233( 8) --------------------------------------- +--------------------------------------- Iteration 4233( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.85242 -4546.82625 -4950.52013 203.06612 280.79300 37.46877 + Hartree 3039.90003 3252.34291 2978.94411 101.02496 114.59951 -22.63951 + E(xc) -1793.93240 -1794.41051 -1793.84710 -0.24092 0.03323 0.22866 + Local -3812.98751 -4424.80672 -3763.55777 -301.15535 -379.83608 -14.43824 + n-local -421.40194 -404.00326 -417.23681 7.37155 9.71885 2.98993 + augment 215.01137 213.21690 214.58708 -0.37494 -2.11132 -0.68238 + Kinetic 7186.90739 7159.38166 7176.78393 -2.63402 -37.65366 -14.17365 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4235( 3) --------------------------------------- +--------------------------------------- Iteration 4235( 4) --------------------------------------- +--------------------------------------- Iteration 4235( 5) --------------------------------------- +--------------------------------------- Iteration 4235( 6) --------------------------------------- +--------------------------------------- Iteration 4235( 7) --------------------------------------- +--------------------------------------- Iteration 4235( 8) --------------------------------------- +--------------------------------------- Iteration 4235( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4975.46383 -4596.83950 -4902.72325 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7) --------------------------------------- +--------------------------------------- Iteration 4237( 8) --------------------------------------- +--------------------------------------- Iteration 4237( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4993.52696 -4642.95641 -4850.52719 152.24904 286.95381 30.15283 + Hartree 3021.23867 3211.39600 3009.31277 78.98955 131.72938 -24.60963 + E(xc) -1793.57563 -1793.98669 -1793.96393 -0.19624 0.00471 0.31524 + Local -3763.11642 -4294.79455 -3885.85830 -230.40733 -405.48788 -4.47098 + n-local -422.40918 -408.38679 -408.48994 5.84413 9.46032 1.76331 + augment 214.73948 213.32565 213.80824 -0.40379 -1.96268 -0.55825 + Kinetic 7185.30511 7162.82284 7172.86346 -3.19555 -34.40323 -13.02509 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4239( 2) --------------------------------------- +--------------------------------------- Iteration 4239( 3) --------------------------------------- +--------------------------------------- Iteration 4239( 4) --------------------------------------- +--------------------------------------- Iteration 4239( 5) --------------------------------------- +--------------------------------------- Iteration 4239( 6) --------------------------------------- +--------------------------------------- Iteration 4239( 7) --------------------------------------- +--------------------------------------- Iteration 4239( 8) --------------------------------------- +--------------------------------------- Iteration 4239( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.01288 -4662.59491 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--------------------------------------- +--------------------------------------- Iteration 4240( 5) --------------------------------------- +--------------------------------------- Iteration 4240( 6) --------------------------------------- +--------------------------------------- Iteration 4240( 7) --------------------------------------- +--------------------------------------- Iteration 4240( 8) --------------------------------------- +--------------------------------------- Iteration 4240( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.24158 -4661.70121 -4841.09377 148.04057 305.87802 64.89755 + Hartree 2999.32531 3224.17634 3004.33294 81.37133 140.38528 -20.58055 + E(xc) -1793.51647 -1793.76466 -1793.89928 -0.22816 -0.06680 0.26684 + Local -3736.17057 -4290.94088 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Iteration 4241( 6) --------------------------------------- +--------------------------------------- Iteration 4241( 7) --------------------------------------- +--------------------------------------- Iteration 4241( 8) --------------------------------------- +--------------------------------------- Iteration 4241( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.06544 -4655.18047 -4857.33798 154.78990 310.93747 76.24034 + Hartree 2995.91422 3234.27614 2996.80715 85.62816 141.64857 -18.65934 + E(xc) -1793.55988 -1793.73839 -1793.86069 -0.25334 -0.06517 0.25615 + Local -3741.06437 -4307.39888 -3866.68048 -239.27121 -437.64177 -51.21385 + n-local -420.59599 -412.24412 -408.75984 6.73337 11.01416 4.11880 + augment 214.81500 213.53033 213.76107 -0.46413 -2.11962 -0.70232 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.85924502 eV + + energy without entropy= -554.85924502 energy(sigma->0) = -554.85924502 +--------------------------------------- Iteration 4242( 1) --------------------------------------- +--------------------------------------- Iteration 4242( 2) --------------------------------------- +--------------------------------------- Iteration 4242( 3) --------------------------------------- +--------------------------------------- Iteration 4242( 4) --------------------------------------- +--------------------------------------- Iteration 4242( 5) --------------------------------------- +--------------------------------------- Iteration 4242( 6) --------------------------------------- +--------------------------------------- Iteration 4242( 7) --------------------------------------- +--------------------------------------- Iteration 4242( 8) --------------------------------------- +--------------------------------------- Iteration 4242( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4974.51977 -4644.96555 -4877.95372 165.04330 315.21647 84.88312 + Hartree 2996.01217 3244.76064 2988.83751 91.61472 142.23107 -16.58891 + E(xc) -1793.68467 -1793.79361 -1793.89614 -0.27723 -0.05659 0.25039 + Local -3753.93949 -4327.65416 -3839.06183 -254.94723 -441.93346 -61.14608 + n-local -419.34157 -412.44367 -409.86577 7.24317 11.09357 4.37505 + augment 214.85797 213.54978 213.84873 -0.48781 -2.18159 -0.70378 + Kinetic 7185.72506 7163.04753 7171.39485 -3.80338 -37.24417 -15.40786 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.88250 -0.72624 10.07644 4.38555 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1) --------------------------------------- +--------------------------------------- Iteration 4243( 2) --------------------------------------- +--------------------------------------- Iteration 4243( 3) --------------------------------------- +--------------------------------------- Iteration 4243( 4) --------------------------------------- +--------------------------------------- Iteration 4243( 5) --------------------------------------- +--------------------------------------- Iteration 4243( 6) --------------------------------------- +--------------------------------------- Iteration 4243( 7) --------------------------------------- +--------------------------------------- Iteration 4243( 8) --------------------------------------- +--------------------------------------- Iteration 4243( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4244( 3) --------------------------------------- +--------------------------------------- Iteration 4244( 4) --------------------------------------- +--------------------------------------- Iteration 4244( 5) --------------------------------------- +--------------------------------------- Iteration 4244( 6) --------------------------------------- +--------------------------------------- Iteration 4244( 7) --------------------------------------- +--------------------------------------- Iteration 4244( 8) --------------------------------------- +--------------------------------------- Iteration 4244( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.74207 -4623.05711 -4918.31115 192.72235 322.19806 90.82267 + Hartree 3004.30704 3258.52718 2977.83000 106.87706 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--------------------------------------- +--------------------------------------- Iteration 4245( 6) --------------------------------------- +--------------------------------------- Iteration 4245( 7) --------------------------------------- +--------------------------------------- Iteration 4245( 8) --------------------------------------- +--------------------------------------- Iteration 4245( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.94089 -4615.29861 -4932.14345 208.29472 325.30646 87.74680 + Hartree 3010.19709 3258.57425 2977.23656 114.66404 141.18677 -8.47969 + E(xc) -1794.20803 -1794.16791 -1794.15665 -0.33021 -0.04397 0.27912 + Local -3810.03605 -4368.63090 -3775.56923 -319.40817 -448.23032 -72.49150 + n-local -416.87808 -412.15342 -413.28549 8.50382 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--------------------------------------- +--------------------------------------- Iteration 4246( 8) --------------------------------------- +--------------------------------------- Iteration 4246( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.36437 -4610.57038 -4938.27440 223.68973 328.72175 81.33896 + Hartree 3016.24738 3253.53324 2981.10011 121.45639 141.47202 -5.21065 + E(xc) -1794.34081 -1794.30584 -1794.22995 -0.35046 -0.03800 0.30757 + Local -3823.25885 -4367.13030 -3773.82791 -340.80880 -450.98671 -70.39473 + n-local -416.89837 -411.75617 -414.50878 8.96873 11.83514 2.90270 + augment 215.21776 213.58909 214.24782 -0.61300 -2.44457 -0.51310 + Kinetic 7191.70284 7161.10784 7173.86665 -4.78248 -42.07111 -12.37321 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.67316880 eV + + energy without entropy= -554.67316880 energy(sigma->0) = -554.67316880 +--------------------------------------- Iteration 4247( 1) --------------------------------------- +--------------------------------------- Iteration 4247( 2) --------------------------------------- +--------------------------------------- Iteration 4247( 3) --------------------------------------- +--------------------------------------- Iteration 4247( 4) --------------------------------------- +--------------------------------------- Iteration 4247( 5) --------------------------------------- +--------------------------------------- Iteration 4247( 6) --------------------------------------- +--------------------------------------- Iteration 4247( 7) --------------------------------------- +--------------------------------------- Iteration 4247( 8) --------------------------------------- +--------------------------------------- Iteration 4247( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4924.70038 -4608.52908 -4935.02345 237.77123 333.01934 72.69926 + Hartree 3022.52464 3244.22776 2989.57694 126.44337 143.28874 -2.01137 + E(xc) -1794.48820 -1794.51221 -1794.36043 -0.37712 -0.02282 0.34365 + Local -3831.39640 -4358.43379 -3785.77778 -358.95367 -456.40411 -66.28788 + n-local -417.45110 -411.02570 -415.36655 9.65586 11.69382 2.02138 + augment 215.38345 213.60144 214.32794 -0.66015 -2.47470 -0.44550 + Kinetic 7193.71066 7160.67219 7174.23625 -5.09660 -42.89641 -11.31348 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.35548 2.77342 4.38572 8.78292 -13.79613 -4.99395 + in kB 35.99737 4.90461 7.75587 15.53204 -24.39757 -8.83149 + external pressure = 16.22 kB 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-0.076162 0.043239 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.56769116 eV + + energy without entropy= -554.56769116 energy(sigma->0) = -554.56769116 +--------------------------------------- Iteration 4250( 1) --------------------------------------- +--------------------------------------- Iteration 4250( 2) --------------------------------------- +--------------------------------------- Iteration 4250( 3) --------------------------------------- +--------------------------------------- Iteration 4250( 4) --------------------------------------- +--------------------------------------- Iteration 4250( 5) --------------------------------------- +--------------------------------------- Iteration 4250( 6) --------------------------------------- +--------------------------------------- Iteration 4250( 7) --------------------------------------- +--------------------------------------- Iteration 4250( 8) --------------------------------------- +--------------------------------------- Iteration 4250( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4950.47399 -4615.31165 -4871.41392 262.00802 355.23203 48.93614 + Hartree 3043.07661 3207.46925 3032.91170 127.25507 160.01794 5.88996 + E(xc) -1795.20147 -1795.69747 -1795.32002 -0.49609 0.05362 0.45929 + Local -3832.58884 -4310.33468 -3890.34718 -381.02216 -494.91418 -54.28844 + n-local -421.88899 -405.95054 -413.04604 11.89687 10.63423 -0.61875 + augment 215.90497 213.55015 214.25588 -0.82260 -2.44138 -0.32345 + Kinetic 7201.49311 7163.82537 7176.41465 -5.54420 -43.57171 -10.00164 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4252( 3) --------------------------------------- +--------------------------------------- Iteration 4252( 4) --------------------------------------- +--------------------------------------- Iteration 4252( 5) --------------------------------------- +--------------------------------------- Iteration 4252( 6) --------------------------------------- +--------------------------------------- Iteration 4252( 7) --------------------------------------- +--------------------------------------- Iteration 4252( 8) --------------------------------------- +--------------------------------------- Iteration 4252( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.04963 -4637.29265 -4807.46700 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+--------------------------------------- Iteration 4253( 5) --------------------------------------- +--------------------------------------- Iteration 4253( 6) --------------------------------------- +--------------------------------------- Iteration 4253( 7) --------------------------------------- +--------------------------------------- Iteration 4253( 8) --------------------------------------- +--------------------------------------- Iteration 4253( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.28433 -4654.69738 -4776.78443 239.85944 387.76502 61.23583 + Hartree 3053.65571 3190.06792 3062.96419 112.82598 180.37888 15.47912 + E(xc) -1795.65087 -1796.39781 -1796.05112 -0.51247 -0.00167 0.46315 + Local -3816.38161 -4256.21991 -4009.16938 -345.55721 -547.29374 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Iteration 4254( 7) --------------------------------------- +--------------------------------------- Iteration 4254( 8) --------------------------------------- +--------------------------------------- Iteration 4254( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4982.69225 -4674.55669 -4748.96890 221.41313 394.70340 75.76471 + Hartree 3054.75536 3192.68119 3064.68539 107.23456 183.73190 20.44818 + E(xc) -1795.73276 -1796.42555 -1796.18607 -0.46608 -0.04290 0.44049 + Local -3814.38692 -4242.18584 -4036.40805 -323.35102 -557.53680 -94.48962 + n-local -427.05516 -409.24933 -407.48084 10.32387 12.22456 0.52128 + augment 216.43407 214.34402 213.96860 -0.67742 -2.42429 -0.59106 + Kinetic 7204.45078 7174.33997 7171.71361 -2.79290 -40.96632 -14.32278 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.02930899 eV + + energy without entropy= -555.02930899 energy(sigma->0) = -555.02930899 +--------------------------------------- Iteration 4255( 1) --------------------------------------- +--------------------------------------- Iteration 4255( 2) --------------------------------------- +--------------------------------------- Iteration 4255( 3) --------------------------------------- +--------------------------------------- Iteration 4255( 4) --------------------------------------- +--------------------------------------- Iteration 4255( 5) --------------------------------------- +--------------------------------------- Iteration 4255( 6) --------------------------------------- +--------------------------------------- Iteration 4255( 7) --------------------------------------- +--------------------------------------- Iteration 4255( 8) --------------------------------------- +--------------------------------------- Iteration 4255( 9) 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+--------------------------------------- Iteration 4258( 6) --------------------------------------- +--------------------------------------- Iteration 4258( 7) --------------------------------------- +--------------------------------------- Iteration 4258( 8) --------------------------------------- +--------------------------------------- Iteration 4258( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.61231 -4740.47141 -4693.55769 135.69676 368.39269 171.07380 + Hartree 3068.36208 3228.25168 3050.85922 87.57478 169.41637 53.10403 + E(xc) -1796.56789 -1796.82140 -1797.07374 -0.20989 -0.14644 0.28081 + Local -3869.11670 -4225.48438 -4071.54150 -226.69145 -519.23680 -216.48064 + n-local -422.23672 -416.34463 -400.07594 4.56241 12.61348 5.61656 + augment 215.94015 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--------------------------------------- +--------------------------------------- Iteration 4259( 8) --------------------------------------- +--------------------------------------- Iteration 4259( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4912.94711 -4748.80117 -4700.73114 119.62789 349.76030 199.01969 + Hartree 3072.36092 3234.36091 3047.29711 82.46400 160.82941 63.87493 + E(xc) -1796.67327 -1796.80530 -1797.06705 -0.16615 -0.15695 0.23485 + Local -3892.26839 -4224.89217 -4061.63773 -206.98463 -492.95370 -253.52064 + n-local -420.30899 -417.30371 -400.43536 3.74740 12.12756 7.03210 + augment 215.75404 215.20571 213.48111 -0.06824 -2.07566 -1.20992 + Kinetic 7199.71810 7191.46322 7169.38279 4.60089 -34.02842 -22.14024 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 4261( 3) --------------------------------------- +--------------------------------------- Iteration 4261( 4) --------------------------------------- +--------------------------------------- Iteration 4261( 5) --------------------------------------- +--------------------------------------- Iteration 4261( 6) --------------------------------------- +--------------------------------------- Iteration 4261( 7) --------------------------------------- +--------------------------------------- Iteration 4261( 8) --------------------------------------- +--------------------------------------- Iteration 4261( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4875.03050 -4749.64524 -4739.04450 98.99732 304.68834 248.67877 + Hartree 3076.40403 3236.94996 3042.61339 69.69906 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--------------------------------------- +--------------------------------------- Iteration 4263( 8) --------------------------------------- +--------------------------------------- Iteration 4263( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.08735 -4719.58485 -4793.73524 91.56856 258.84626 278.97808 + Hartree 3076.18144 3234.87773 3039.48778 53.40916 133.18330 101.43653 + E(xc) -1795.89119 -1795.84202 -1795.68519 -0.19838 -0.05275 0.18302 + Local -3941.94395 -4250.55792 -3971.60892 -149.45879 -380.83262 -367.56428 + n-local -417.19601 -417.35354 -411.04588 4.25566 7.30892 9.93287 + augment 215.35275 215.13490 214.28034 0.02823 -1.46495 -1.51192 + Kinetic 7189.57395 7185.52657 7171.62863 5.30346 -25.55097 -26.39903 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4265( 3) --------------------------------------- +--------------------------------------- Iteration 4265( 4) --------------------------------------- +--------------------------------------- Iteration 4265( 5) --------------------------------------- +--------------------------------------- Iteration 4265( 6) --------------------------------------- +--------------------------------------- Iteration 4265( 7) --------------------------------------- +--------------------------------------- Iteration 4265( 8) --------------------------------------- +--------------------------------------- Iteration 4265( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4876.70673 -4653.40364 -4849.05458 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4267( 7) --------------------------------------- +--------------------------------------- Iteration 4267( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.06374 -4564.53347 -4897.23620 89.23120 208.44592 281.61848 + Hartree 3062.30491 3266.05728 3016.46213 21.62301 135.11393 112.60520 + E(xc) -1794.88380 -1795.42867 -1794.63637 -0.32124 0.18658 0.37041 + Local -3869.21490 -4422.88016 -3854.13199 -111.02862 -339.12034 -384.73283 + n-local -420.24770 -405.98664 -416.68605 7.28226 1.73426 7.37613 + augment 215.23464 213.99163 214.38299 -0.21308 -0.99682 -1.43002 + Kinetic 7189.35122 7174.21072 7173.48233 1.82423 -19.86082 -26.55558 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 4271( 8) --------------------------------------- +--------------------------------------- Iteration 4271( 9) --------------------------------------- +--------------------------------------- Iteration 4271( 10) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.66715 -4430.51133 -4921.13900 78.39098 239.96438 275.02775 + Hartree 3026.04624 3344.06362 2968.28643 4.52481 140.25027 110.35931 + E(xc) -1793.22634 -1794.21706 -1793.50034 -0.33544 0.06706 0.49620 + Local -3718.33124 -4630.81146 -3778.42048 -81.57182 -372.47948 -377.78957 + n-local -429.47538 -403.07103 -414.26118 7.88930 4.40806 5.61183 + augment 215.63446 213.35920 213.76167 -0.35002 -1.28404 -1.34211 + Kinetic 7191.96728 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.07385225 eV + + energy without entropy= -555.07385225 energy(sigma->0) = -555.07385225 +--------------------------------------- Iteration 4272( 1) --------------------------------------- +--------------------------------------- Iteration 4272( 2) --------------------------------------- +--------------------------------------- Iteration 4272( 3) --------------------------------------- +--------------------------------------- Iteration 4272( 4) --------------------------------------- +--------------------------------------- Iteration 4272( 5) --------------------------------------- +--------------------------------------- Iteration 4272( 6) --------------------------------------- +--------------------------------------- Iteration 4272( 7) --------------------------------------- +--------------------------------------- Iteration 4272( 8) --------------------------------------- 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energy without entropy= -554.91231813 energy(sigma->0) = -554.91231813 +--------------------------------------- Iteration 4273( 1) --------------------------------------- +--------------------------------------- Iteration 4273( 2) --------------------------------------- +--------------------------------------- Iteration 4273( 3) --------------------------------------- +--------------------------------------- Iteration 4273( 4) --------------------------------------- +--------------------------------------- Iteration 4273( 5) --------------------------------------- +--------------------------------------- Iteration 4273( 6) --------------------------------------- +--------------------------------------- Iteration 4273( 7) --------------------------------------- +--------------------------------------- Iteration 4273( 8) --------------------------------------- +--------------------------------------- Iteration 4273( 9) --------------------------------------- + FORCE on cell =-STRESS in 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Iteration 4276( 7) --------------------------------------- +--------------------------------------- Iteration 4276( 8) --------------------------------------- +--------------------------------------- Iteration 4276( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5127.97821 -4437.48584 -4795.96160 67.03792 343.35534 255.46429 + Hartree 2987.35944 3393.21011 2988.93380 8.48055 148.91684 100.91045 + E(xc) -1793.31076 -1793.91401 -1794.15707 -0.22227 -0.22338 0.48448 + Local -3604.72529 -4681.71032 -3910.97972 -74.85124 -473.55765 -348.74679 + n-local -430.42889 -407.58464 -400.93551 6.03134 12.76631 4.72728 + augment 215.73355 212.87185 212.55968 -0.35023 -2.15836 -1.21553 + Kinetic 7202.25115 7159.96800 7160.32019 -2.92661 -35.73227 -24.08149 + Fock 0.00000 0.00000 0.00000 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Iteration 4279( 4) --------------------------------------- +--------------------------------------- Iteration 4279( 5) --------------------------------------- +--------------------------------------- Iteration 4279( 6) --------------------------------------- +--------------------------------------- Iteration 4279( 7) --------------------------------------- +--------------------------------------- Iteration 4279( 8) --------------------------------------- +--------------------------------------- Iteration 4279( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5141.57788 -4419.65418 -4756.90257 95.27043 412.51633 230.76312 + Hartree 2973.94514 3403.19099 3029.05074 23.68292 172.27100 92.24678 + E(xc) -1794.33589 -1794.81368 -1795.23878 -0.18886 -0.26479 0.46701 + Local 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Iteration 4280( 6) --------------------------------------- +--------------------------------------- Iteration 4280( 7) --------------------------------------- +--------------------------------------- Iteration 4280( 8) --------------------------------------- +--------------------------------------- Iteration 4280( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5138.37950 -4395.98852 -4762.09837 113.53994 431.15023 223.31163 + Hartree 2974.80433 3410.71890 3040.00530 31.92061 183.56686 87.42438 + E(xc) -1794.89507 -1795.40783 -1795.74140 -0.18496 -0.23615 0.43446 + Local -3583.85846 -4737.63161 -3997.69425 -142.08984 -589.42632 -303.15912 + n-local -429.54314 -406.26136 -400.99793 6.80561 15.49114 4.37352 + augment 216.15826 212.86828 213.12573 -0.52049 -2.54276 -1.14789 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72578474 eV + + energy without entropy= -554.72578474 energy(sigma->0) = -554.72578474 +--------------------------------------- Iteration 4281( 1) --------------------------------------- +--------------------------------------- Iteration 4281( 2) --------------------------------------- +--------------------------------------- Iteration 4281( 3) --------------------------------------- +--------------------------------------- Iteration 4281( 4) --------------------------------------- +--------------------------------------- Iteration 4281( 5) --------------------------------------- +--------------------------------------- Iteration 4281( 6) --------------------------------------- +--------------------------------------- Iteration 4281( 7) --------------------------------------- +--------------------------------------- Iteration 4281( 8) --------------------------------------- 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1) --------------------------------------- +--------------------------------------- Iteration 4282( 2) --------------------------------------- +--------------------------------------- Iteration 4282( 3) --------------------------------------- +--------------------------------------- Iteration 4282( 4) --------------------------------------- +--------------------------------------- Iteration 4282( 5) --------------------------------------- +--------------------------------------- Iteration 4282( 6) --------------------------------------- +--------------------------------------- Iteration 4282( 7) --------------------------------------- +--------------------------------------- Iteration 4282( 8) --------------------------------------- +--------------------------------------- Iteration 4282( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4283( 3) --------------------------------------- +--------------------------------------- Iteration 4283( 4) --------------------------------------- +--------------------------------------- Iteration 4283( 5) --------------------------------------- +--------------------------------------- Iteration 4283( 6) --------------------------------------- +--------------------------------------- Iteration 4283( 7) --------------------------------------- +--------------------------------------- Iteration 4283( 8) --------------------------------------- +--------------------------------------- Iteration 4283( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.09928 -4302.75487 -4817.50541 191.90347 458.94931 198.72038 + Hartree 2990.51105 3444.73528 3058.96303 69.99415 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--------------------------------------- +--------------------------------------- Iteration 4284( 6) --------------------------------------- +--------------------------------------- Iteration 4284( 7) --------------------------------------- +--------------------------------------- Iteration 4284( 8) --------------------------------------- +--------------------------------------- Iteration 4284( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.70136 -4280.22882 -4836.19111 221.73493 459.08518 187.36910 + Hartree 2998.57474 3455.74352 3062.31010 86.31822 232.86632 47.11187 + E(xc) -1797.76866 -1798.38391 -1798.01038 -0.19840 0.12741 0.21441 + Local -3662.98439 -4889.17591 -3958.92421 -299.28669 -671.10002 -223.13584 + n-local -424.42629 -398.15746 -410.50950 9.56063 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--------------------------------------- +--------------------------------------- Iteration 4285( 8) --------------------------------------- +--------------------------------------- Iteration 4285( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.79335 -4269.99581 -4848.18548 250.48020 457.17151 173.46998 + Hartree 3006.77457 3463.35478 3066.04606 103.38267 243.40114 32.09834 + E(xc) -1798.43414 -1798.99608 -1798.56111 -0.19762 0.23580 0.14479 + Local -3693.48230 -4906.62683 -3952.45749 -344.33020 -682.16984 -193.14463 + n-local -422.65817 -397.61032 -411.81473 10.00652 8.36854 7.81610 + augment 216.63371 213.10458 214.83817 -0.93630 -2.14243 -1.31409 + Kinetic 7222.95682 7167.28852 7194.80454 -10.36936 -39.19887 -22.10391 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 4289( 7) --------------------------------------- +--------------------------------------- Iteration 4289( 8) --------------------------------------- +--------------------------------------- Iteration 4289( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.37593 -4377.44551 -4798.35681 331.88481 466.92622 75.97182 + Hartree 3030.59141 3426.87191 3106.32659 160.28550 273.62688 -27.21442 + E(xc) -1799.61194 -1799.65244 -1799.48897 -0.19673 0.37598 -0.00975 + Local -3801.50651 -4769.89484 -4041.97458 -482.73766 -727.96934 -37.26632 + n-local -416.95560 -404.10245 -411.31281 10.44542 5.95224 8.10747 + augment 216.53356 213.85310 215.21718 -0.94559 -1.87607 -1.26036 + Kinetic 7222.25447 7174.98267 7199.31847 -10.60246 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1) --------------------------------------- +--------------------------------------- Iteration 4291( 2) --------------------------------------- +--------------------------------------- Iteration 4291( 3) --------------------------------------- +--------------------------------------- Iteration 4291( 4) --------------------------------------- +--------------------------------------- Iteration 4291( 5) --------------------------------------- +--------------------------------------- Iteration 4291( 6) --------------------------------------- +--------------------------------------- Iteration 4291( 7) --------------------------------------- +--------------------------------------- Iteration 4291( 8) --------------------------------------- +--------------------------------------- Iteration 4291( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4294( 7) --------------------------------------- +--------------------------------------- Iteration 4294( 8) --------------------------------------- +--------------------------------------- Iteration 4294( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4968.31265 -4637.98861 -4628.07143 297.59216 513.92051 -64.38644 + Hartree 3036.97394 3257.86667 3177.62322 153.38041 281.18251 -62.23300 + E(xc) -1797.99180 -1797.91370 -1798.22295 -0.23351 0.21218 0.16469 + Local -3803.92793 -4347.64262 -4275.84787 -445.59005 -779.35287 125.99750 + n-local -418.02285 -410.26393 -403.08316 8.85439 9.73564 0.98314 + augment 215.79383 213.74052 214.05825 -0.50704 -2.02592 -0.65330 + Kinetic 7213.87581 7173.97971 7190.48644 -4.27665 -36.65760 -13.94198 + Fock 0.00000 0.00000 0.00000 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4296( 2) --------------------------------------- +--------------------------------------- Iteration 4296( 3) --------------------------------------- +--------------------------------------- Iteration 4296( 4) --------------------------------------- +--------------------------------------- Iteration 4296( 5) --------------------------------------- +--------------------------------------- Iteration 4296( 6) --------------------------------------- +--------------------------------------- Iteration 4296( 7) --------------------------------------- +--------------------------------------- Iteration 4296( 8) --------------------------------------- +--------------------------------------- Iteration 4296( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5013.69169 -4685.39890 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--------------------------------------- +--------------------------------------- Iteration 4297( 5) --------------------------------------- +--------------------------------------- Iteration 4297( 6) --------------------------------------- +--------------------------------------- Iteration 4297( 7) --------------------------------------- +--------------------------------------- Iteration 4297( 8) --------------------------------------- +--------------------------------------- Iteration 4297( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.26114 -4689.88004 -4605.30083 203.54452 509.78757 -40.21261 + Hartree 3014.08146 3182.09532 3185.17722 114.29805 263.69345 -45.72346 + E(xc) -1796.18464 -1796.54070 -1796.61784 -0.07685 0.17451 0.08410 + Local -3714.95978 -4216.12994 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Iteration 4298( 6) --------------------------------------- +--------------------------------------- Iteration 4298( 7) --------------------------------------- +--------------------------------------- Iteration 4298( 8) --------------------------------------- +--------------------------------------- Iteration 4298( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.10214 -4683.53338 -4617.93899 171.48217 503.12826 -10.81357 + Hartree 3001.91963 3171.76861 3180.75025 101.20131 255.74176 -34.26119 + E(xc) -1795.75172 -1796.25246 -1796.17109 -0.00031 0.16227 0.02450 + Local -3680.51627 -4210.20489 -4290.87570 -274.43989 -740.76532 44.70390 + n-local -423.81016 -404.89062 -404.76795 2.74055 11.16866 3.51048 + augment 215.53146 212.92621 213.71548 0.01767 -2.18051 -0.68671 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.46838675 eV + + energy without entropy= -554.46838675 energy(sigma->0) = -554.46838675 +--------------------------------------- Iteration 4299( 1) --------------------------------------- +--------------------------------------- Iteration 4299( 2) --------------------------------------- +--------------------------------------- Iteration 4299( 3) --------------------------------------- +--------------------------------------- Iteration 4299( 4) --------------------------------------- +--------------------------------------- Iteration 4299( 5) --------------------------------------- +--------------------------------------- Iteration 4299( 6) --------------------------------------- +--------------------------------------- Iteration 4299( 7) --------------------------------------- +--------------------------------------- Iteration 4299( 8) 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+--------------------------------------- Iteration 4300( 1) --------------------------------------- +--------------------------------------- Iteration 4300( 2) --------------------------------------- +--------------------------------------- Iteration 4300( 3) --------------------------------------- +--------------------------------------- Iteration 4300( 4) --------------------------------------- +--------------------------------------- Iteration 4300( 5) --------------------------------------- +--------------------------------------- Iteration 4300( 6) --------------------------------------- +--------------------------------------- Iteration 4300( 7) --------------------------------------- +--------------------------------------- Iteration 4300( 8) --------------------------------------- +--------------------------------------- Iteration 4300( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 4302( 5) --------------------------------------- +--------------------------------------- Iteration 4302( 6) --------------------------------------- +--------------------------------------- Iteration 4302( 7) --------------------------------------- +--------------------------------------- Iteration 4302( 8) --------------------------------------- +--------------------------------------- Iteration 4302( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.74796 -4619.10814 -4709.16435 112.13096 465.66458 135.53460 + Hartree 2949.53897 3186.59991 3148.57412 65.63574 225.69643 16.74245 + E(xc) -1794.94809 -1795.61105 -1795.20347 0.17518 0.12168 -0.21827 + Local -3578.08259 -4285.14572 -4172.76820 -180.46258 -673.88637 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Iteration 4303( 7) --------------------------------------- +--------------------------------------- Iteration 4303( 8) --------------------------------------- +--------------------------------------- Iteration 4303( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.03415 -4608.73188 -4726.53583 124.10073 456.47846 161.27672 + Hartree 2938.40618 3193.48476 3145.04553 62.99309 219.81839 26.94936 + E(xc) -1794.91486 -1795.49358 -1795.10452 0.13521 0.10340 -0.23121 + Local -3564.44723 -4302.27098 -4153.01765 -187.72223 -659.20476 -179.16209 + n-local -423.86361 -402.09533 -411.79143 1.61967 11.56387 11.43539 + augment 215.48530 212.75145 214.24532 -0.25516 -2.09163 -1.21374 + Kinetic 7198.93749 7156.08776 7184.11954 -4.54157 -35.95605 -18.17802 + Fock 0.00000 0.00000 0.00000 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4306( 4) --------------------------------------- +--------------------------------------- Iteration 4306( 5) --------------------------------------- +--------------------------------------- Iteration 4306( 6) --------------------------------------- +--------------------------------------- Iteration 4306( 7) --------------------------------------- +--------------------------------------- Iteration 4306( 8) --------------------------------------- +--------------------------------------- Iteration 4306( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5108.85543 -4613.25036 -4725.95281 216.68254 425.95163 177.63352 + Hartree 2914.67962 3194.49408 3163.76130 74.30767 203.21233 45.20352 + E(xc) -1795.20524 -1795.47730 -1795.31140 -0.17976 0.01638 -0.07793 + Local -3539.98888 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Iteration 4307( 6) --------------------------------------- +--------------------------------------- Iteration 4307( 7) --------------------------------------- +--------------------------------------- Iteration 4307( 8) --------------------------------------- +--------------------------------------- Iteration 4307( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.35910 -4625.50392 -4707.99543 255.55516 411.69709 162.34326 + Hartree 2910.62393 3188.22919 3177.40110 84.06842 196.95974 46.14999 + E(xc) -1795.40860 -1795.62067 -1795.57272 -0.30179 -0.01320 0.02411 + Local -3535.18978 -4281.17713 -4205.77352 -326.63079 -593.63546 -201.43996 + n-local -421.41325 -406.31650 -411.54765 12.83549 11.51237 7.59279 + augment 215.51647 213.16490 214.54943 -1.30253 -1.79994 -1.06537 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.84159745 eV + + energy without entropy= -554.84159745 energy(sigma->0) = -554.84159745 +--------------------------------------- Iteration 4308( 1) --------------------------------------- +--------------------------------------- Iteration 4308( 2) --------------------------------------- +--------------------------------------- Iteration 4308( 3) --------------------------------------- +--------------------------------------- Iteration 4308( 4) --------------------------------------- +--------------------------------------- Iteration 4308( 5) --------------------------------------- +--------------------------------------- Iteration 4308( 6) --------------------------------------- +--------------------------------------- Iteration 4308( 7) --------------------------------------- +--------------------------------------- Iteration 4308( 8) --------------------------------------- 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Iteration 4309( 1) --------------------------------------- +--------------------------------------- Iteration 4309( 2) --------------------------------------- +--------------------------------------- Iteration 4309( 3) --------------------------------------- +--------------------------------------- Iteration 4309( 4) --------------------------------------- +--------------------------------------- Iteration 4309( 5) --------------------------------------- +--------------------------------------- Iteration 4309( 6) --------------------------------------- +--------------------------------------- Iteration 4309( 7) --------------------------------------- +--------------------------------------- Iteration 4309( 8) --------------------------------------- +--------------------------------------- Iteration 4309( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4312( 7) --------------------------------------- +--------------------------------------- Iteration 4312( 8) --------------------------------------- +--------------------------------------- Iteration 4312( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.69564 -4703.89652 -4617.42681 363.24243 310.52348 18.24862 + Hartree 2912.54249 3159.29056 3216.39182 147.12852 167.48615 2.52462 + E(xc) -1795.56368 -1795.86159 -1796.24300 -0.46700 0.00904 0.40114 + Local -3541.46459 -4181.53990 -4328.65352 -493.76265 -469.86525 -24.05484 + n-local -423.47766 -409.55477 -404.94184 16.35689 7.22999 -1.42084 + augment 215.58477 213.60235 213.95979 -1.60928 -1.26292 -0.25447 + Kinetic 7198.82383 7167.21609 7181.98760 -20.15443 -21.98363 -7.35338 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.15497751 eV + + energy without entropy= -555.15497751 energy(sigma->0) = -555.15497751 +--------------------------------------- Iteration 4313( 1) --------------------------------------- +--------------------------------------- Iteration 4313( 2) --------------------------------------- +--------------------------------------- Iteration 4313( 3) --------------------------------------- +--------------------------------------- Iteration 4313( 4) --------------------------------------- +--------------------------------------- Iteration 4313( 5) --------------------------------------- +--------------------------------------- Iteration 4313( 6) --------------------------------------- +--------------------------------------- Iteration 4313( 7) --------------------------------------- +--------------------------------------- Iteration 4313( 8) --------------------------------------- +--------------------------------------- Iteration 4313( 9) 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Iteration 4315( 4) --------------------------------------- +--------------------------------------- Iteration 4315( 5) --------------------------------------- +--------------------------------------- Iteration 4315( 6) --------------------------------------- +--------------------------------------- Iteration 4315( 7) --------------------------------------- +--------------------------------------- Iteration 4315( 8) --------------------------------------- +--------------------------------------- Iteration 4315( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.18776 -4704.44164 -4636.91944 342.91787 278.64186 -38.05045 + Hartree 2926.36106 3177.96755 3201.18667 173.22186 164.80092 -45.86144 + E(xc) -1795.29340 -1795.66096 -1795.88143 -0.28199 0.06492 0.27569 + Local 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Iteration 4316( 6) --------------------------------------- +--------------------------------------- Iteration 4316( 7) --------------------------------------- +--------------------------------------- Iteration 4316( 8) --------------------------------------- +--------------------------------------- Iteration 4316( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.10245 -4696.78072 -4646.88031 331.05983 280.82900 -46.76950 + Hartree 2932.76696 3188.30108 3196.92700 178.93550 166.27330 -60.65956 + E(xc) -1795.36185 -1795.72960 -1795.90819 -0.22436 0.06339 0.18941 + Local -3606.54289 -4224.09780 -4277.37711 -500.64172 -440.65530 103.86133 + n-local -420.89469 -408.58019 -405.48910 9.87474 5.25832 0.73089 + augment 215.13668 213.54956 213.37564 -1.10408 -1.15499 -0.01495 + 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.50453057 eV + + energy without entropy= -554.50453057 energy(sigma->0) = -554.50453057 +--------------------------------------- Iteration 4317( 1) --------------------------------------- +--------------------------------------- Iteration 4317( 2) --------------------------------------- +--------------------------------------- Iteration 4317( 3) --------------------------------------- +--------------------------------------- Iteration 4317( 4) --------------------------------------- +--------------------------------------- Iteration 4317( 5) --------------------------------------- +--------------------------------------- Iteration 4317( 6) --------------------------------------- +--------------------------------------- Iteration 4317( 7) --------------------------------------- +--------------------------------------- Iteration 4317( 8) --------------------------------------- +--------------------------------------- Iteration 4317( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.91737 -4688.73371 -4654.76981 319.75580 289.20460 -51.02115 + Hartree 2939.07851 3197.38046 3194.70322 183.08891 168.10786 -73.39922 + E(xc) -1795.42078 -1795.78284 -1795.94152 -0.18124 0.05120 0.09089 + Local -3624.91029 -4241.91124 -4266.65096 -495.16830 -449.70368 122.04577 + n-local -420.08717 -407.95286 -405.48355 8.61433 5.86868 2.34319 + augment 215.05026 213.50651 213.24194 -0.98472 -1.23210 -0.02568 + Kinetic 7197.35165 7175.99019 7174.35767 -12.20293 -22.24283 0.05862 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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Iteration 4319( 3) --------------------------------------- +--------------------------------------- Iteration 4319( 4) --------------------------------------- +--------------------------------------- Iteration 4319( 5) --------------------------------------- +--------------------------------------- Iteration 4319( 6) --------------------------------------- +--------------------------------------- Iteration 4319( 7) --------------------------------------- +--------------------------------------- Iteration 4319( 8) --------------------------------------- +--------------------------------------- Iteration 4319( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.97836 -4678.15227 -4661.78133 302.81663 319.79768 -51.18452 + Hartree 2950.80120 3205.79966 3196.36653 185.38683 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+--------------------------------------- Iteration 4320( 6) --------------------------------------- +--------------------------------------- Iteration 4320( 7) --------------------------------------- +--------------------------------------- Iteration 4320( 8) --------------------------------------- +--------------------------------------- Iteration 4320( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.78704 -4675.81259 -4660.66830 297.80380 337.81582 -50.18235 + Hartree 2957.23583 3204.74885 3199.57632 183.06776 170.66043 -96.08389 + E(xc) -1795.30154 -1795.59667 -1795.80481 -0.20602 -0.07077 -0.13032 + Local -3665.18174 -4261.26916 -4264.67332 -475.48845 -493.75822 147.64869 + n-local -420.80608 -409.01119 -406.36598 7.62083 9.82331 5.83554 + augment 215.19838 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--------------------------------------- +--------------------------------------- Iteration 4321( 8) --------------------------------------- +--------------------------------------- Iteration 4321( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.56873 -4673.66286 -4656.82445 294.72678 353.69940 -50.46739 + Hartree 2964.98768 3201.49802 3203.60009 178.74659 169.20090 -99.32493 + E(xc) -1795.29798 -1795.57718 -1795.83720 -0.26725 -0.13472 -0.14592 + Local -3676.40293 -4258.94238 -4272.46596 -467.81538 -505.28741 151.80544 + n-local -421.35118 -409.27949 -406.42934 8.37623 11.49603 6.15071 + augment 215.29604 213.68659 213.34225 -0.80558 -1.86027 -0.17513 + Kinetic 7197.19306 7174.85538 7173.07389 -8.24614 -30.21665 -1.00728 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4323( 3) --------------------------------------- +--------------------------------------- Iteration 4323( 4) --------------------------------------- +--------------------------------------- Iteration 4323( 5) --------------------------------------- +--------------------------------------- Iteration 4323( 6) --------------------------------------- +--------------------------------------- Iteration 4323( 7) --------------------------------------- +--------------------------------------- Iteration 4323( 8) --------------------------------------- +--------------------------------------- Iteration 4323( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.87646 -4663.53167 -4646.54234 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7) --------------------------------------- +--------------------------------------- Iteration 4325( 8) --------------------------------------- +--------------------------------------- Iteration 4325( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5024.65223 -4642.97845 -4647.44036 287.14952 342.73175 -73.21463 + Hartree 3004.59263 3189.20924 3209.39606 156.39292 149.29310 -103.36421 + E(xc) -1795.84867 -1796.28813 -1796.79621 -0.52463 -0.20582 0.06036 + Local -3718.89678 -4269.65351 -4288.65629 -435.82055 -470.97775 177.17155 + n-local -424.60183 -406.70690 -403.75233 11.95435 13.08646 3.23843 + augment 215.57092 213.36907 213.66622 -0.84374 -2.08130 -0.25390 + Kinetic 7200.76837 7170.96399 7183.33547 -6.15430 -33.95349 -5.04972 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4328( 5) --------------------------------------- +--------------------------------------- Iteration 4328( 6) --------------------------------------- +--------------------------------------- Iteration 4328( 7) --------------------------------------- +--------------------------------------- Iteration 4328( 8) --------------------------------------- +--------------------------------------- Iteration 4328( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.91321 -4605.46894 -4685.98604 271.06739 256.70512 -83.95962 + Hartree 3025.34517 3190.63399 3197.48042 149.26942 126.84261 -100.59739 + E(xc) -1796.05177 -1796.66161 -1796.98781 -0.51625 0.07697 0.22123 + Local -3751.01173 -4303.11956 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Iteration 4329( 6) --------------------------------------- +--------------------------------------- Iteration 4329( 7) --------------------------------------- +--------------------------------------- Iteration 4329( 8) --------------------------------------- +--------------------------------------- Iteration 4329( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.69430 -4597.25564 -4702.84597 261.57229 230.42608 -79.78089 + Hartree 3030.10457 3192.35087 3194.82886 148.47992 120.79694 -98.87463 + E(xc) -1796.16003 -1796.79018 -1797.00994 -0.47935 0.16918 0.22913 + Local -3766.57590 -4312.25284 -4226.66022 -404.03455 -341.14269 176.97279 + n-local -425.02056 -402.96602 -408.69946 10.27195 5.02055 1.31004 + augment 215.60536 213.14259 214.60739 -0.56988 -1.64028 -0.34536 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72775572 eV + + energy without entropy= -554.72775572 energy(sigma->0) = -554.72775572 +--------------------------------------- Iteration 4330( 1) --------------------------------------- +--------------------------------------- Iteration 4330( 2) --------------------------------------- +--------------------------------------- Iteration 4330( 3) --------------------------------------- +--------------------------------------- Iteration 4330( 4) --------------------------------------- +--------------------------------------- Iteration 4330( 5) --------------------------------------- +--------------------------------------- Iteration 4330( 6) --------------------------------------- +--------------------------------------- Iteration 4330( 7) --------------------------------------- +--------------------------------------- Iteration 4330( 8) --------------------------------------- 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--------------------------------------- +--------------------------------------- Iteration 4331( 2) --------------------------------------- +--------------------------------------- Iteration 4331( 3) --------------------------------------- +--------------------------------------- Iteration 4331( 4) --------------------------------------- +--------------------------------------- Iteration 4331( 5) --------------------------------------- +--------------------------------------- Iteration 4331( 6) --------------------------------------- +--------------------------------------- Iteration 4331( 7) --------------------------------------- +--------------------------------------- Iteration 4331( 8) --------------------------------------- +--------------------------------------- Iteration 4331( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 4332( 4) --------------------------------------- +--------------------------------------- Iteration 4332( 5) --------------------------------------- +--------------------------------------- Iteration 4332( 6) --------------------------------------- +--------------------------------------- Iteration 4332( 7) --------------------------------------- +--------------------------------------- Iteration 4332( 8) --------------------------------------- +--------------------------------------- Iteration 4332( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.23592 -4612.68819 -4738.87697 216.47144 209.16932 -48.45888 + Hartree 3038.04009 3183.70450 3204.44535 146.93896 114.05311 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+--------------------------------------- Iteration 4333( 6) --------------------------------------- +--------------------------------------- Iteration 4333( 7) --------------------------------------- +--------------------------------------- Iteration 4333( 8) --------------------------------------- +--------------------------------------- Iteration 4333( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.68729 -4634.12605 -4741.51106 197.42277 222.58259 -36.07769 + Hartree 3038.81632 3173.46621 3213.59805 146.75071 115.76875 -90.00496 + E(xc) -1796.85291 -1797.27240 -1796.95750 -0.21273 0.16630 0.06605 + Local -3847.65435 -4258.97586 -4214.78105 -344.95860 -328.66059 126.03235 + n-local -418.39126 -403.24635 -416.69604 3.92443 5.22686 4.98725 + augment 215.19456 213.45716 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--------------------------------------- +--------------------------------------- Iteration 4334( 8) --------------------------------------- +--------------------------------------- Iteration 4334( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.83634 -4661.93148 -4737.08481 179.45799 242.36977 -24.69972 + Hartree 3039.51055 3160.70115 3224.05867 147.13359 118.91197 -86.44671 + E(xc) -1797.02987 -1797.33987 -1796.92762 -0.13193 0.09677 0.02784 + Local -3867.33805 -4220.06776 -4230.81193 -329.69952 -349.63634 111.58073 + n-local -416.48039 -404.34089 -418.08318 1.96198 6.76157 5.76431 + augment 215.07075 213.60105 215.58029 0.11709 -1.74402 -0.60755 + Kinetic 7192.30942 7171.03915 7201.08353 4.80107 -31.84746 -10.01666 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4336( 3) --------------------------------------- +--------------------------------------- Iteration 4336( 4) --------------------------------------- +--------------------------------------- Iteration 4336( 5) --------------------------------------- +--------------------------------------- Iteration 4336( 6) --------------------------------------- +--------------------------------------- Iteration 4336( 7) --------------------------------------- +--------------------------------------- Iteration 4336( 8) --------------------------------------- +--------------------------------------- Iteration 4336( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4866.62037 -4725.50313 -4707.07311 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0.105145 0.120072 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.62536199 eV + + energy without entropy= -554.62536199 energy(sigma->0) = -554.62536199 +--------------------------------------- Iteration 4338( 1) --------------------------------------- +--------------------------------------- Iteration 4338( 2) --------------------------------------- +--------------------------------------- Iteration 4338( 3) --------------------------------------- +--------------------------------------- Iteration 4338( 4) --------------------------------------- +--------------------------------------- Iteration 4338( 5) --------------------------------------- +--------------------------------------- Iteration 4338( 6) --------------------------------------- +--------------------------------------- Iteration 4338( 7) --------------------------------------- +--------------------------------------- Iteration 4338( 8) --------------------------------------- +--------------------------------------- Iteration 4338( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4863.62920 -4779.22545 -4661.33280 163.85459 322.89745 9.98355 + Hartree 3051.02446 3115.81499 3245.81180 155.38487 135.41399 -57.65161 + E(xc) -1797.44941 -1797.47461 -1797.26714 -0.10566 -0.10336 0.09808 + Local -3908.91812 -4065.16238 -4322.42216 -325.74114 -439.94196 47.53394 + n-local -413.52741 -409.00860 -414.23257 0.21781 11.67038 5.02755 + augment 214.79156 214.06703 215.46045 0.34359 -1.95206 -0.61936 + Kinetic 7191.18689 7176.61326 7200.81862 8.76139 -33.19208 -10.72518 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4340( 3) --------------------------------------- +--------------------------------------- Iteration 4340( 4) --------------------------------------- +--------------------------------------- Iteration 4340( 5) --------------------------------------- +--------------------------------------- Iteration 4340( 6) --------------------------------------- +--------------------------------------- Iteration 4340( 7) --------------------------------------- +--------------------------------------- Iteration 4340( 8) --------------------------------------- +--------------------------------------- Iteration 4340( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4882.90705 -4800.62032 -4625.39165 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+--------------------------------------- Iteration 4341( 5) --------------------------------------- +--------------------------------------- Iteration 4341( 6) --------------------------------------- +--------------------------------------- Iteration 4341( 7) --------------------------------------- +--------------------------------------- Iteration 4341( 8) --------------------------------------- +--------------------------------------- Iteration 4341( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.69815 -4794.02875 -4620.54122 211.71715 342.28721 42.03280 + Hartree 3063.37995 3122.23891 3217.83746 167.81411 146.41523 -27.75057 + E(xc) -1797.35166 -1797.40261 -1797.55756 -0.31026 -0.05301 0.19208 + Local -3893.67942 -4058.25192 -4326.40809 -383.26051 -470.52211 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Iteration 4342( 7) --------------------------------------- +--------------------------------------- Iteration 4342( 8) --------------------------------------- +--------------------------------------- Iteration 4342( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.81355 -4774.85102 -4628.42712 228.46573 341.89617 55.67179 + Hartree 3063.69992 3133.69154 3201.54777 172.48461 149.77548 -19.46357 + E(xc) -1797.19097 -1797.29121 -1797.46064 -0.36412 -0.02461 0.19326 + Local -3880.18993 -4087.61399 -4300.95598 -403.84444 -474.13287 -34.23286 + n-local -418.45933 -411.21518 -408.36745 5.39134 10.46297 4.40732 + augment 215.37061 214.21725 215.09849 0.19216 -1.79126 -0.75821 + Kinetic 7197.78860 7174.60592 7195.23324 10.36092 -31.45561 -12.50324 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4346( 6) --------------------------------------- +--------------------------------------- Iteration 4346( 7) --------------------------------------- +--------------------------------------- Iteration 4346( 8) --------------------------------------- +--------------------------------------- Iteration 4346( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.62843 -4617.02623 -4764.08844 256.47552 322.95330 102.40051 + Hartree 3047.39179 3204.04461 3122.38527 190.72004 162.81115 -4.36315 + E(xc) -1796.30666 -1796.68391 -1796.35016 -0.28502 0.12467 0.14971 + Local -3820.01902 -4304.57702 -4091.15117 -451.35725 -472.28401 -91.12591 + n-local -422.32641 -405.58822 -414.71265 4.91433 7.34440 6.16202 + augment 216.00695 213.60050 215.23734 0.27874 -1.56783 -0.94421 + Kinetic 7203.08177 7162.57725 7190.21547 12.53684 -28.93683 -15.05131 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.97281 13.11980 18.30847 13.28320 -9.55516 -2.77234 + in kB 37.08908 23.20154 32.37736 23.49050 -16.89769 -4.90272 + external pressure = 30.89 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.613448 -1.343708 1.131596 + 4.50934 4.81574 3.10739 1.282545 -0.751910 -0.170124 + 4.93954 8.29361 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--------------------------------------- +--------------------------------------- Iteration 4347( 8) --------------------------------------- +--------------------------------------- Iteration 4347( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4970.46308 -4579.28520 -4804.59964 255.17082 317.89712 108.17909 + Hartree 3042.18997 3220.34799 3102.45264 194.14268 165.83846 -5.00594 + E(xc) -1796.07569 -1796.48272 -1796.05059 -0.20883 0.18673 0.11731 + Local -3808.72389 -4356.31471 -4032.46074 -454.59724 -471.72020 -95.23514 + n-local -422.45934 -404.02950 -416.06904 3.72165 6.14585 6.79906 + augment 216.03213 213.33371 215.20047 0.33968 -1.50832 -0.97835 + Kinetic 7204.00072 7159.08891 7189.61091 12.89750 -28.69116 -15.42887 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4349( 3) --------------------------------------- +--------------------------------------- Iteration 4349( 4) --------------------------------------- +--------------------------------------- Iteration 4349( 5) --------------------------------------- +--------------------------------------- Iteration 4349( 6) --------------------------------------- +--------------------------------------- Iteration 4349( 7) --------------------------------------- +--------------------------------------- Iteration 4349( 8) --------------------------------------- +--------------------------------------- Iteration 4349( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4984.01367 -4531.19398 -4866.43186 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Iteration 4351( 7) --------------------------------------- +--------------------------------------- Iteration 4351( 8) --------------------------------------- +--------------------------------------- Iteration 4351( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.72165 -4521.07945 -4892.22515 265.80358 338.34379 81.31557 + Hartree 3023.05938 3243.90953 3041.68689 196.64685 169.47542 -14.44804 + E(xc) -1794.49324 -1794.94715 -1794.51637 -0.12874 0.15458 0.05536 + Local -3758.76939 -4435.01374 -3886.63664 -466.88339 -494.85302 -59.99675 + n-local -423.63147 -401.07992 -416.00296 3.18985 7.26780 6.48533 + augment 215.69666 212.24847 214.62607 0.38228 -1.68962 -0.80853 + Kinetic 7202.46698 7145.41873 7184.76904 11.78055 -31.55548 -12.44763 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4353( 3) --------------------------------------- +--------------------------------------- Iteration 4353( 4) --------------------------------------- +--------------------------------------- Iteration 4353( 5) --------------------------------------- +--------------------------------------- Iteration 4353( 6) --------------------------------------- +--------------------------------------- Iteration 4353( 7) --------------------------------------- +--------------------------------------- Iteration 4353( 8) --------------------------------------- +--------------------------------------- Iteration 4353( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.31820 -4537.76653 -4887.39600 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+--------------------------------------- Iteration 4354( 5) --------------------------------------- +--------------------------------------- Iteration 4354( 6) --------------------------------------- +--------------------------------------- Iteration 4354( 7) --------------------------------------- +--------------------------------------- Iteration 4354( 8) --------------------------------------- +--------------------------------------- Iteration 4354( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.76353 -4551.55757 -4878.84263 304.63820 374.94017 -0.89357 + Hartree 3019.00713 3228.43149 3020.39235 196.07708 164.48099 -26.94389 + E(xc) -1793.04780 -1793.66782 -1793.34999 -0.31257 -0.03059 0.21780 + Local -3727.99638 -4390.51512 -3876.05107 -500.12163 -521.24462 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Iteration 4355( 7) --------------------------------------- +--------------------------------------- Iteration 4355( 8) --------------------------------------- +--------------------------------------- Iteration 4355( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.25036 -4566.76025 -4868.73635 319.67235 381.35966 -33.22531 + Hartree 3019.71975 3222.99269 3017.47020 198.43997 162.53381 -32.57928 + E(xc) -1792.75123 -1793.39181 -1793.09804 -0.37312 -0.05209 0.28632 + Local -3725.25950 -4370.92650 -3882.35965 -516.18215 -524.65561 60.40352 + n-local -426.43632 -400.77417 -410.96112 8.01154 12.56781 -1.24428 + augment 215.06201 211.49487 213.62656 0.12640 -2.22602 -0.02865 + Kinetic 7196.07521 7140.04064 7177.13680 8.33631 -38.35682 -2.82263 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4357( 3) --------------------------------------- +--------------------------------------- Iteration 4357( 4) --------------------------------------- +--------------------------------------- Iteration 4357( 5) --------------------------------------- +--------------------------------------- Iteration 4357( 6) --------------------------------------- +--------------------------------------- Iteration 4357( 7) --------------------------------------- +--------------------------------------- Iteration 4357( 8) --------------------------------------- +--------------------------------------- Iteration 4357( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5031.02065 -4592.69140 -4848.50131 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drift: -0.105515 -0.031372 -0.064058 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.05913588 eV + + energy without entropy= -554.05913588 energy(sigma->0) = -554.05913588 +--------------------------------------- Iteration 4359( 1) --------------------------------------- +--------------------------------------- Iteration 4359( 2) --------------------------------------- +--------------------------------------- Iteration 4359( 3) --------------------------------------- +--------------------------------------- Iteration 4359( 4) --------------------------------------- +--------------------------------------- Iteration 4359( 5) --------------------------------------- +--------------------------------------- Iteration 4359( 6) --------------------------------------- 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4361( 1) --------------------------------------- +--------------------------------------- Iteration 4361( 2) --------------------------------------- +--------------------------------------- Iteration 4361( 3) --------------------------------------- +--------------------------------------- Iteration 4361( 4) --------------------------------------- +--------------------------------------- Iteration 4361( 5) --------------------------------------- +--------------------------------------- Iteration 4361( 6) --------------------------------------- +--------------------------------------- Iteration 4361( 7) --------------------------------------- +--------------------------------------- Iteration 4361( 8) --------------------------------------- +--------------------------------------- Iteration 4361( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4364( 7) --------------------------------------- +--------------------------------------- Iteration 4364( 8) --------------------------------------- +--------------------------------------- Iteration 4364( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.28132 -4538.74452 -4720.55516 388.31606 361.64234 -63.23907 + Hartree 2971.34500 3265.99353 3168.28453 274.01287 169.22638 -109.10343 + E(xc) -1796.65893 -1796.79871 -1796.24937 -0.06735 0.11306 0.02282 + Local -3652.70788 -4443.43635 -4185.23447 -663.56974 -511.46798 174.32377 + n-local -420.71423 -403.82381 -415.09804 4.14255 9.99070 4.63285 + augment 216.13712 213.16283 214.96917 -0.01843 -2.32732 -0.62623 + Kinetic 7209.93904 7159.73455 7187.64706 4.58676 -41.69599 -11.86850 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 4365( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5080.34911 -4528.78648 -4675.71001 391.79332 354.78498 -34.99125 + Hartree 2961.89560 3275.53536 3193.57057 278.78110 167.03745 -112.37344 + E(xc) -1797.29427 -1797.44682 -1796.97000 -0.03490 0.10997 -0.08795 + Local -3617.72375 -4463.25675 -4252.94446 -671.81670 -502.58434 153.96902 + n-local -421.94356 -404.60467 -413.81196 3.82342 9.86527 7.64042 + augment 216.50159 213.52698 215.03040 -0.01860 -2.29405 -0.95469 + Kinetic 7213.86619 7164.06585 7188.04930 4.37615 -41.23214 -16.15477 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 31.72549 15.80628 13.98665 6.90381 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Iteration 4366( 1) --------------------------------------- +--------------------------------------- Iteration 4366( 2) --------------------------------------- +--------------------------------------- Iteration 4366( 3) --------------------------------------- +--------------------------------------- Iteration 4366( 4) --------------------------------------- +--------------------------------------- Iteration 4366( 5) --------------------------------------- +--------------------------------------- Iteration 4366( 6) --------------------------------------- +--------------------------------------- Iteration 4366( 7) --------------------------------------- +--------------------------------------- Iteration 4366( 8) --------------------------------------- +--------------------------------------- Iteration 4366( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4368( 5) --------------------------------------- +--------------------------------------- Iteration 4368( 6) --------------------------------------- +--------------------------------------- Iteration 4368( 7) --------------------------------------- +--------------------------------------- Iteration 4368( 8) --------------------------------------- +--------------------------------------- Iteration 4368( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5176.87814 -4536.39465 -4524.08555 384.49690 319.59313 65.55740 + Hartree 2942.19622 3285.42873 3244.89320 267.68499 154.46733 -94.30261 + E(xc) -1798.34770 -1798.70081 -1798.64411 -0.03939 0.16650 -0.38934 + Local -3509.74353 -4468.78876 -4443.18765 -651.86226 -458.29588 47.12667 + n-local -429.20470 -407.32823 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--------------------------------------- +--------------------------------------- Iteration 4371( 3) --------------------------------------- +--------------------------------------- Iteration 4371( 4) --------------------------------------- +--------------------------------------- Iteration 4371( 5) --------------------------------------- +--------------------------------------- Iteration 4371( 6) --------------------------------------- +--------------------------------------- Iteration 4371( 7) --------------------------------------- +--------------------------------------- Iteration 4371( 8) --------------------------------------- +--------------------------------------- Iteration 4371( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5220.18959 -4598.96412 -4434.00669 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+--------------------------------------- Iteration 4373( 7) --------------------------------------- +--------------------------------------- Iteration 4373( 8) --------------------------------------- +--------------------------------------- Iteration 4373( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5195.57991 -4643.38311 -4443.30563 312.80752 255.62005 144.25005 + Hartree 2931.33840 3244.02965 3252.92502 201.89038 129.58220 -22.91010 + E(xc) -1797.94633 -1798.16251 -1798.43415 -0.09066 0.15291 -0.21844 + Local -3480.30100 -4330.73451 -4521.92435 -512.28364 -376.89744 -106.99927 + n-local -429.60501 -413.29394 -400.12708 5.59968 6.23871 14.37761 + augment 217.35449 215.35271 213.98599 -0.39920 -1.55237 -1.95937 + Kinetic 7218.72058 7187.37716 7171.78714 -1.77183 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1) --------------------------------------- +--------------------------------------- Iteration 4375( 2) --------------------------------------- +--------------------------------------- Iteration 4375( 3) --------------------------------------- +--------------------------------------- Iteration 4375( 4) --------------------------------------- +--------------------------------------- Iteration 4375( 5) --------------------------------------- +--------------------------------------- Iteration 4375( 6) --------------------------------------- +--------------------------------------- Iteration 4375( 7) --------------------------------------- +--------------------------------------- Iteration 4375( 8) --------------------------------------- +--------------------------------------- Iteration 4375( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4376( 3) --------------------------------------- +--------------------------------------- Iteration 4376( 4) --------------------------------------- +--------------------------------------- Iteration 4376( 5) --------------------------------------- +--------------------------------------- Iteration 4376( 6) --------------------------------------- +--------------------------------------- Iteration 4376( 7) --------------------------------------- +--------------------------------------- Iteration 4376( 8) --------------------------------------- +--------------------------------------- Iteration 4376( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5120.40570 -4674.66853 -4539.47938 274.58563 252.38031 111.51624 + Hartree 2921.21342 3222.67145 3240.28500 174.20991 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.61842158 eV + + energy without entropy= -554.61842158 energy(sigma->0) = -554.61842158 +--------------------------------------- Iteration 4378( 1) --------------------------------------- +--------------------------------------- Iteration 4378( 2) --------------------------------------- +--------------------------------------- Iteration 4378( 3) --------------------------------------- +--------------------------------------- Iteration 4378( 4) --------------------------------------- +--------------------------------------- Iteration 4378( 5) --------------------------------------- +--------------------------------------- Iteration 4378( 6) --------------------------------------- +--------------------------------------- Iteration 4378( 7) --------------------------------------- +--------------------------------------- Iteration 4378( 8) --------------------------------------- +--------------------------------------- Iteration 4378( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5076.60476 -4676.43227 -4620.29514 254.60288 277.54740 77.71423 + Hartree 2914.71312 3214.30544 3222.89618 159.00376 132.94716 -23.24615 + E(xc) -1796.13970 -1795.93078 -1795.69634 -0.11951 0.08688 0.05396 + Local -3567.75243 -4268.69670 -4329.18196 -408.97160 -400.14792 -51.16943 + n-local -418.92468 -413.43057 -412.48239 5.90768 7.89566 7.92609 + augment 215.88146 214.72425 214.21561 -0.56345 -1.67289 -1.21505 + Kinetic 7199.87668 7178.25987 7170.63484 -5.20555 -30.96678 -18.67352 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 27.82250 9.57205 6.86361 4.65422 -14.31049 -8.60987 + in kB 49.20232 16.92756 12.13786 8.23070 -25.30720 -15.22601 + external pressure = 26.09 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 1.963472 -2.765535 1.153766 + 4.70490 4.79258 3.17700 -1.043144 -3.059806 2.343284 + 4.96829 8.26027 6.93950 -0.748503 -2.583895 0.026213 + -0.30479 1.68598 2.89315 0.757676 -0.007749 -2.000648 + 2.58834 2.36652 9.59921 -0.670158 -0.909994 -0.435365 + -3.57464 7.91807 9.53062 2.396842 -0.085502 0.709831 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--------------------------------------- +--------------------------------------- Iteration 4380( 3) --------------------------------------- +--------------------------------------- Iteration 4380( 4) --------------------------------------- +--------------------------------------- Iteration 4380( 5) --------------------------------------- +--------------------------------------- Iteration 4380( 6) --------------------------------------- +--------------------------------------- Iteration 4380( 7) --------------------------------------- +--------------------------------------- Iteration 4380( 8) --------------------------------------- +--------------------------------------- Iteration 4380( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.84069 -4674.74174 -4686.68273 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.63284 -4667.37877 -4747.68436 234.51308 343.26530 50.27219 + Hartree 2931.75013 3194.83258 3134.83480 119.47433 128.45806 -23.90062 + E(xc) -1794.32358 -1794.26375 -1794.31002 -0.17529 -0.09839 0.13958 + Local -3608.83399 -4254.35777 -4117.42524 -345.11192 -450.23500 -26.47943 + n-local -421.12905 -412.58581 -412.47099 7.58817 13.70212 4.88543 + augment 215.53627 213.83887 214.21015 -0.71796 -2.38642 -0.70155 + Kinetic 7192.88710 7161.70516 7171.73154 -8.26488 -39.97644 -11.77553 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.02686 -1.43667 5.65869 7.30552 -7.27077 -7.55992 + in kB 33.64780 -2.54066 10.00703 12.91935 -12.85789 -13.36924 + external pressure = 13.70 kB 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--------------------------------------- +--------------------------------------- Iteration 4384( 3) --------------------------------------- +--------------------------------------- Iteration 4384( 4) --------------------------------------- +--------------------------------------- Iteration 4384( 5) --------------------------------------- +--------------------------------------- Iteration 4384( 6) --------------------------------------- +--------------------------------------- Iteration 4384( 7) --------------------------------------- +--------------------------------------- Iteration 4384( 8) --------------------------------------- +--------------------------------------- Iteration 4384( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.87412 -4661.14481 -4759.99862 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1) --------------------------------------- +--------------------------------------- Iteration 4388( 2) --------------------------------------- +--------------------------------------- Iteration 4388( 3) --------------------------------------- +--------------------------------------- Iteration 4388( 4) --------------------------------------- +--------------------------------------- Iteration 4388( 5) --------------------------------------- +--------------------------------------- Iteration 4388( 6) --------------------------------------- +--------------------------------------- Iteration 4388( 7) --------------------------------------- +--------------------------------------- Iteration 4388( 8) --------------------------------------- +--------------------------------------- Iteration 4388( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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--------------------------------------- +--------------------------------------- Iteration 4390( 6) --------------------------------------- +--------------------------------------- Iteration 4390( 7) --------------------------------------- +--------------------------------------- Iteration 4390( 8) --------------------------------------- +--------------------------------------- Iteration 4390( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5075.18696 -4626.14697 -4780.15731 258.06779 309.62526 158.27230 + Hartree 2958.16007 3209.25968 3075.47432 118.82660 120.61401 13.43960 + E(xc) -1793.57005 -1793.88909 -1794.08745 -0.36140 -0.04509 -0.12598 + Local -3620.86860 -4305.86283 -4023.63543 -367.36681 -411.69343 -161.87300 + n-local -424.12458 -408.22612 -406.73210 10.69881 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--------------------------------------- +--------------------------------------- Iteration 4391( 8) --------------------------------------- +--------------------------------------- Iteration 4391( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.08476 -4624.52384 -4778.51881 254.56330 294.37723 158.48307 + Hartree 2959.35966 3223.25361 3076.86055 124.39259 117.97480 8.84602 + E(xc) -1793.82853 -1794.03102 -1794.25691 -0.32915 -0.03895 -0.16875 + Local -3634.99127 -4323.44354 -4026.02373 -370.92821 -395.76710 -156.06365 + n-local -422.35550 -408.83790 -406.41130 9.84237 10.88682 11.21070 + augment 215.11412 212.93171 213.23034 -0.75161 -2.07402 -1.04786 + Kinetic 7194.71123 7159.04104 7170.51716 -6.27548 -35.68686 -13.39627 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4393( 3) --------------------------------------- +--------------------------------------- Iteration 4393( 4) --------------------------------------- +--------------------------------------- Iteration 4393( 5) --------------------------------------- +--------------------------------------- Iteration 4393( 6) --------------------------------------- +--------------------------------------- Iteration 4393( 7) --------------------------------------- +--------------------------------------- Iteration 4393( 8) --------------------------------------- +--------------------------------------- Iteration 4393( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.78625 -4618.71873 -4779.01942 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7) --------------------------------------- +--------------------------------------- Iteration 4395( 8) --------------------------------------- +--------------------------------------- Iteration 4395( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.15351 -4600.75754 -4788.48712 251.49895 211.16062 64.65257 + Hartree 2990.71136 3287.02144 3071.17079 157.37124 94.07366 -22.62488 + E(xc) -1795.42595 -1795.27048 -1795.54240 -0.13484 0.07138 0.03290 + Local -3742.78605 -4416.99112 -4009.19452 -406.47893 -297.46672 -36.63514 + n-local -416.83463 -411.96931 -407.62385 5.56126 6.23416 5.88152 + augment 215.09617 213.42533 213.67059 -0.49697 -1.46341 -0.60719 + Kinetic 7197.85298 7167.84908 7176.70251 -4.59030 -27.86182 -8.67763 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4397( 3) --------------------------------------- +--------------------------------------- Iteration 4397( 4) --------------------------------------- +--------------------------------------- Iteration 4397( 5) --------------------------------------- +--------------------------------------- Iteration 4397( 6) --------------------------------------- +--------------------------------------- Iteration 4397( 7) --------------------------------------- +--------------------------------------- Iteration 4397( 8) --------------------------------------- +--------------------------------------- Iteration 4397( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.40551 -4560.87069 -4811.23437 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Iteration 4399( 7) --------------------------------------- +--------------------------------------- Iteration 4399( 8) --------------------------------------- +--------------------------------------- Iteration 4399( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4911.73212 -4494.13804 -4854.45884 290.22776 173.24480 -86.28568 + Hartree 3070.27910 3350.50817 3029.16462 194.96892 66.83074 -49.99165 + E(xc) -1797.39589 -1797.41041 -1797.58719 -0.08199 0.07837 0.53713 + Local -3892.37494 -4581.95034 -3904.28387 -483.03800 -231.95562 124.15741 + n-local -417.75764 -408.62222 -409.20828 5.03956 6.20889 -5.88217 + augment 215.63212 213.61126 214.67979 -0.47690 -1.52531 0.31738 + Kinetic 7205.75477 7170.84050 7192.69409 -4.38894 -28.68073 -0.32010 + Fock 0.00000 0.00000 0.00000 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4401( 2) --------------------------------------- +--------------------------------------- Iteration 4401( 3) --------------------------------------- +--------------------------------------- Iteration 4401( 4) --------------------------------------- +--------------------------------------- Iteration 4401( 5) --------------------------------------- +--------------------------------------- Iteration 4401( 6) --------------------------------------- +--------------------------------------- Iteration 4401( 7) --------------------------------------- +--------------------------------------- Iteration 4401( 8) --------------------------------------- +--------------------------------------- Iteration 4401( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.71558 -4407.89998 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--------------------------------------- +--------------------------------------- Iteration 4402( 5) --------------------------------------- +--------------------------------------- Iteration 4402( 6) --------------------------------------- +--------------------------------------- Iteration 4402( 7) --------------------------------------- +--------------------------------------- Iteration 4402( 8) --------------------------------------- +--------------------------------------- Iteration 4402( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.43220 -4363.97079 -4948.26354 318.25763 208.07109 -99.68199 + Hartree 3109.12085 3396.61340 2997.51092 211.22199 65.36367 -57.79574 + E(xc) -1798.07009 -1798.47978 -1798.15663 -0.10689 -0.01316 0.52011 + Local -3950.41524 -4747.02581 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Iteration 4403( 6) --------------------------------------- +--------------------------------------- Iteration 4403( 7) --------------------------------------- +--------------------------------------- Iteration 4403( 8) --------------------------------------- +--------------------------------------- Iteration 4403( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4894.36928 -4324.40075 -4975.81265 321.45414 229.29730 -80.60136 + Hartree 3111.29073 3409.74650 2993.69170 212.34222 69.03076 -56.22282 + E(xc) -1798.13311 -1798.67412 -1798.15974 -0.12421 -0.05424 0.47373 + Local -3951.46680 -4796.14111 -3760.41715 -530.33092 -281.74981 125.59012 + n-local -420.27080 -399.17055 -417.49261 6.02294 10.94432 -4.19846 + augment 216.00632 213.22949 215.85811 -0.51550 -2.08726 0.22063 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.70364067 eV + + energy without entropy= -554.70364067 energy(sigma->0) = -554.70364067 +--------------------------------------- Iteration 4404( 1) --------------------------------------- +--------------------------------------- Iteration 4404( 2) --------------------------------------- +--------------------------------------- Iteration 4404( 3) --------------------------------------- +--------------------------------------- Iteration 4404( 4) --------------------------------------- +--------------------------------------- Iteration 4404( 5) --------------------------------------- +--------------------------------------- Iteration 4404( 6) --------------------------------------- +--------------------------------------- Iteration 4404( 7) --------------------------------------- +--------------------------------------- Iteration 4404( 8) --------------------------------------- +--------------------------------------- Iteration 4404( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.46060 -4292.84822 -4996.07547 319.64356 253.31880 -52.98504 + Hartree 3108.58433 3421.55063 2993.39633 210.66186 74.00210 -52.45007 + E(xc) -1798.15604 -1798.79059 -1798.13075 -0.14481 -0.10011 0.42748 + Local -3945.23177 -4836.85697 -3742.65529 -526.85101 -308.31442 97.09691 + n-local -420.49038 -397.45047 -419.12808 6.24128 12.24636 -2.52531 + augment 216.00991 213.12214 216.06324 -0.51215 -2.25196 0.03446 + Kinetic 7207.42848 7164.14276 7209.84005 -4.38824 -38.28354 -4.60447 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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--------------------------------------- +--------------------------------------- Iteration 4410( 3) --------------------------------------- +--------------------------------------- Iteration 4410( 4) --------------------------------------- +--------------------------------------- Iteration 4410( 5) --------------------------------------- +--------------------------------------- Iteration 4410( 6) --------------------------------------- +--------------------------------------- Iteration 4410( 7) --------------------------------------- +--------------------------------------- Iteration 4410( 8) --------------------------------------- +--------------------------------------- Iteration 4410( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4938.39895 -4338.16468 -4949.27807 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Iteration 4412( 7) --------------------------------------- +--------------------------------------- Iteration 4412( 8) --------------------------------------- +--------------------------------------- Iteration 4412( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.09175 -4409.91924 -4903.80490 118.85346 329.67493 267.27604 + Hartree 3025.39180 3420.88517 3006.05540 116.21567 108.52510 41.92465 + E(xc) -1796.13254 -1796.42051 -1796.18163 -0.09370 -0.15629 0.08314 + Local -3799.58869 -4735.18548 -3834.43549 -243.48406 -412.86868 -287.40340 + n-local -417.82373 -407.34635 -413.42294 0.46347 14.94637 13.37297 + augment 214.97582 213.49200 214.95137 0.26859 -2.69838 -2.06706 + Kinetic 7191.66038 7167.54550 7194.80240 7.46600 -45.02965 -33.66632 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 4414( 2) --------------------------------------- +--------------------------------------- Iteration 4414( 3) --------------------------------------- +--------------------------------------- Iteration 4414( 4) --------------------------------------- +--------------------------------------- Iteration 4414( 5) --------------------------------------- +--------------------------------------- Iteration 4414( 6) --------------------------------------- +--------------------------------------- Iteration 4414( 7) --------------------------------------- +--------------------------------------- Iteration 4414( 8) --------------------------------------- +--------------------------------------- Iteration 4414( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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Iteration 4415( 4) --------------------------------------- +--------------------------------------- Iteration 4415( 5) --------------------------------------- +--------------------------------------- Iteration 4415( 6) --------------------------------------- +--------------------------------------- Iteration 4415( 7) --------------------------------------- +--------------------------------------- Iteration 4415( 8) --------------------------------------- +--------------------------------------- Iteration 4415( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4969.91227 -4517.91530 -4850.72939 63.99830 262.11385 335.09342 + Hartree 3001.28717 3358.09947 3028.44835 76.04453 118.48499 90.48476 + E(xc) -1794.92787 -1795.38683 -1795.03355 -0.13670 0.13371 0.07857 + Local 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Iteration 4416( 6) --------------------------------------- +--------------------------------------- Iteration 4416( 7) --------------------------------------- +--------------------------------------- Iteration 4416( 8) --------------------------------------- +--------------------------------------- Iteration 4416( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.05619 -4547.58918 -4843.03949 64.11206 239.25335 338.69121 + Hartree 2996.19163 3334.41704 3039.66765 67.54666 122.71054 101.03656 + E(xc) -1794.59362 -1795.14698 -1794.66786 -0.19052 0.22540 0.10181 + Local -3759.62752 -4516.31795 -3926.15251 -139.68492 -349.02024 -417.65045 + n-local -416.60950 -407.38674 -412.64436 0.95755 4.68530 14.30454 + augment 214.03001 213.36673 214.17486 0.44205 -1.73705 -2.25731 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.42500929 eV + + energy without entropy= -554.42500929 energy(sigma->0) = -554.42500929 +--------------------------------------- Iteration 4417( 1) --------------------------------------- +--------------------------------------- Iteration 4417( 2) --------------------------------------- +--------------------------------------- Iteration 4417( 3) --------------------------------------- +--------------------------------------- Iteration 4417( 4) --------------------------------------- +--------------------------------------- Iteration 4417( 5) --------------------------------------- +--------------------------------------- Iteration 4417( 6) --------------------------------------- +--------------------------------------- Iteration 4417( 7) --------------------------------------- +--------------------------------------- Iteration 4417( 8) --------------------------------------- +--------------------------------------- Iteration 4417( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.10872 -4572.39640 -4840.65639 72.64686 221.86348 331.60813 + Hartree 2993.43203 3313.09362 3050.70064 62.45671 127.91276 107.31627 + E(xc) -1794.32435 -1794.96015 -1794.35613 -0.25302 0.29517 0.13649 + Local -3764.45863 -4470.00928 -3941.30959 -141.34427 -339.77471 -419.21358 + n-local -416.40455 -407.06692 -414.01521 2.25786 2.64133 13.25108 + augment 213.90272 213.38826 214.16869 0.36609 -1.50794 -2.11373 + Kinetic 7177.92920 7171.97806 7182.49545 10.77472 -30.84490 -32.03769 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 9.74051 10.79999 13.80027 6.90496 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Iteration 4418( 1) --------------------------------------- +--------------------------------------- Iteration 4418( 2) --------------------------------------- +--------------------------------------- Iteration 4418( 3) --------------------------------------- +--------------------------------------- Iteration 4418( 4) --------------------------------------- +--------------------------------------- Iteration 4418( 5) --------------------------------------- +--------------------------------------- Iteration 4418( 6) --------------------------------------- +--------------------------------------- Iteration 4418( 7) --------------------------------------- +--------------------------------------- Iteration 4418( 8) --------------------------------------- +--------------------------------------- Iteration 4418( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4421( 7) --------------------------------------- +--------------------------------------- Iteration 4421( 8) --------------------------------------- +--------------------------------------- Iteration 4421( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4893.54906 -4621.35334 -4853.99783 150.08572 248.27796 216.78197 + Hartree 3007.13234 3277.46315 3076.31653 70.90839 161.02367 88.86906 + E(xc) -1793.78602 -1794.54937 -1793.84701 -0.44656 0.24555 0.32437 + Local -3835.14593 -4385.51364 -3959.76760 -220.27556 -402.29231 -300.17001 + n-local -417.16619 -409.11477 -417.56498 7.75292 2.41049 6.02118 + augment 213.95206 213.89936 214.45733 -0.11026 -1.20034 -1.09460 + Kinetic 7170.68660 7174.32800 7180.03415 5.21209 -24.57556 -18.80188 + Fock 0.00000 0.00000 0.00000 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= -555.18974103 eV + + energy without entropy= -555.18974103 energy(sigma->0) = -555.18974103 +--------------------------------------- Iteration 4422( 1) --------------------------------------- +--------------------------------------- Iteration 4422( 2) --------------------------------------- +--------------------------------------- Iteration 4422( 3) --------------------------------------- +--------------------------------------- Iteration 4422( 4) --------------------------------------- +--------------------------------------- Iteration 4422( 5) --------------------------------------- +--------------------------------------- Iteration 4422( 6) --------------------------------------- +--------------------------------------- Iteration 4422( 7) --------------------------------------- +--------------------------------------- Iteration 4422( 8) --------------------------------------- +--------------------------------------- Iteration 4422( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4879.79362 -4622.26046 -4854.31448 171.19209 277.32041 175.94639 + Hartree 3015.46358 3280.69065 3077.89592 77.42080 171.08924 76.00353 + E(xc) -1793.77557 -1794.55759 -1793.93031 -0.47107 0.16368 0.36648 + Local -3856.36046 -4387.92618 -3961.46271 -246.75582 -439.96057 -249.94926 + n-local -417.78262 -409.99077 -417.40235 8.90118 4.26197 4.04367 + augment 214.04376 214.06751 214.53205 -0.22566 -1.28370 -0.83337 + Kinetic 7170.05411 7175.28865 7179.85381 3.73351 -24.96669 -15.48710 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.62199 12.08461 1.94474 13.79503 -13.37566 -9.90966 + in kB 15.24744 21.37086 3.43915 24.39564 -23.65400 -17.52460 + external pressure = 13.35 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--------------------------------------- +--------------------------------------- Iteration 4423( 3) --------------------------------------- +--------------------------------------- Iteration 4423( 4) --------------------------------------- +--------------------------------------- Iteration 4423( 5) --------------------------------------- +--------------------------------------- Iteration 4423( 6) --------------------------------------- +--------------------------------------- Iteration 4423( 7) --------------------------------------- +--------------------------------------- Iteration 4423( 8) --------------------------------------- +--------------------------------------- Iteration 4423( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4868.79581 -4620.55470 -4850.93798 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+--------------------------------------- Iteration 4424( 5) --------------------------------------- +--------------------------------------- Iteration 4424( 6) --------------------------------------- +--------------------------------------- Iteration 4424( 7) --------------------------------------- +--------------------------------------- Iteration 4424( 8) --------------------------------------- +--------------------------------------- Iteration 4424( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4860.13748 -4618.67596 -4843.66208 208.89125 344.75559 95.99086 + Hartree 3037.23356 3292.58165 3078.01640 92.76362 189.42734 46.74417 + E(xc) -1794.00428 -1794.83320 -1794.43179 -0.50163 -0.02670 0.43819 + Local -3897.96623 -4403.20203 -3971.37993 -298.20834 -521.50250 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Iteration 4425( 7) --------------------------------------- +--------------------------------------- Iteration 4425( 8) --------------------------------------- +--------------------------------------- Iteration 4425( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4853.20257 -4619.28468 -4832.80949 224.26976 376.56516 62.21292 + Hartree 3050.21926 3296.74944 3077.28917 100.95322 196.35756 32.49187 + E(xc) -1794.21340 -1795.05725 -1794.79624 -0.50894 -0.11964 0.46622 + Local -3918.89006 -4406.64967 -3980.23702 -321.31954 -557.87405 -100.19837 + n-local -419.54161 -411.48117 -412.88205 11.28101 10.83194 -0.82280 + augment 214.27956 214.35467 214.50049 -0.49563 -1.70219 -0.27767 + Kinetic 7172.91678 7179.39057 7181.07517 0.36715 -28.91678 -8.49641 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4427( 3) --------------------------------------- +--------------------------------------- Iteration 4427( 4) --------------------------------------- +--------------------------------------- Iteration 4427( 5) --------------------------------------- +--------------------------------------- Iteration 4427( 6) --------------------------------------- +--------------------------------------- Iteration 4427( 7) --------------------------------------- +--------------------------------------- Iteration 4427( 8) --------------------------------------- +--------------------------------------- Iteration 4427( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4843.42208 -4632.82175 -4804.80208 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--------------------------------------- +--------------------------------------- Iteration 4429( 8) --------------------------------------- +--------------------------------------- Iteration 4429( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4840.33825 -4654.89976 -4780.67415 252.02973 437.08321 18.11615 + Hartree 3098.29753 3271.74677 3079.43668 128.57344 204.11040 -6.61522 + E(xc) -1794.80614 -1795.72728 -1795.82350 -0.47966 -0.26933 0.38954 + Local -3987.66802 -4344.50526 -4028.22284 -377.16321 -620.31393 -15.29356 + n-local -422.88424 -412.38603 -407.88705 11.36028 15.07802 -0.31125 + augment 214.88812 214.43557 214.40040 -0.60717 -2.08302 -0.33088 + Kinetic 7181.56229 7179.91364 7181.91441 -0.93524 -34.29824 -9.03695 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4431( 3) --------------------------------------- +--------------------------------------- Iteration 4431( 4) --------------------------------------- +--------------------------------------- Iteration 4431( 5) --------------------------------------- +--------------------------------------- Iteration 4431( 6) --------------------------------------- +--------------------------------------- Iteration 4431( 7) --------------------------------------- +--------------------------------------- Iteration 4431( 8) --------------------------------------- +--------------------------------------- Iteration 4431( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4840.12678 -4664.75645 -4773.46694 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+--------------------------------------- Iteration 4432( 5) --------------------------------------- +--------------------------------------- Iteration 4432( 6) --------------------------------------- +--------------------------------------- Iteration 4432( 7) --------------------------------------- +--------------------------------------- Iteration 4432( 8) --------------------------------------- +--------------------------------------- Iteration 4432( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4838.21886 -4660.60051 -4776.97995 245.06402 402.34641 74.71488 + Hartree 3114.40305 3239.61252 3091.88742 143.05782 198.05562 -18.17647 + E(xc) -1795.22936 -1796.25976 -1796.12671 -0.36843 -0.05174 0.08356 + Local -4009.92379 -4302.62220 -4045.20881 -387.59773 -582.42917 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Iteration 4433( 7) --------------------------------------- +--------------------------------------- Iteration 4433( 8) --------------------------------------- +--------------------------------------- Iteration 4433( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4834.09878 -4650.55730 -4784.50087 243.02165 383.37328 95.09491 + Hartree 3117.78654 3236.60566 3096.06619 147.71073 195.59438 -22.00210 + E(xc) -1795.56459 -1796.61165 -1796.36499 -0.32707 0.03024 -0.01798 + Local -4017.64146 -4308.32030 -4043.06549 -391.24168 -562.71084 -63.08923 + n-local -423.77110 -407.89887 -410.90453 8.03049 9.33240 8.76700 + augment 215.49163 214.13691 214.65876 -0.37239 -1.86343 -1.08212 + Kinetic 7190.45632 7175.97034 7185.80355 1.41405 -35.13263 -17.10530 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -555.09700408 eV + + energy without entropy= -555.09700408 energy(sigma->0) = -555.09700408 +--------------------------------------- Iteration 4434( 1) --------------------------------------- +--------------------------------------- Iteration 4434( 2) --------------------------------------- +--------------------------------------- Iteration 4434( 3) --------------------------------------- +--------------------------------------- Iteration 4434( 4) --------------------------------------- +--------------------------------------- Iteration 4434( 5) --------------------------------------- +--------------------------------------- Iteration 4434( 6) --------------------------------------- +--------------------------------------- Iteration 4434( 7) --------------------------------------- +--------------------------------------- Iteration 4434( 8) --------------------------------------- +--------------------------------------- Iteration 4434( 9) 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--------------------------------------- +--------------------------------------- Iteration 4437( 6) --------------------------------------- +--------------------------------------- Iteration 4437( 7) --------------------------------------- +--------------------------------------- Iteration 4437( 8) --------------------------------------- +--------------------------------------- Iteration 4437( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4811.72832 -4582.73308 -4831.93279 265.08548 315.97801 84.65133 + Hartree 3127.54747 3268.86124 3089.65562 170.14031 180.90571 -58.65102 + E(xc) -1796.82678 -1797.73246 -1797.24285 -0.23530 0.19719 -0.14559 + Local -4046.75408 -4406.98940 -3993.34968 -436.61650 -486.95685 -10.69773 + n-local -420.96753 -404.52315 -414.06646 6.77474 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--------------------------------------- +--------------------------------------- Iteration 4438( 8) --------------------------------------- +--------------------------------------- Iteration 4438( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4813.35028 -4562.43821 -4840.95578 281.04339 306.42417 53.30687 + Hartree 3127.75990 3285.37145 3081.39876 177.59573 175.79146 -73.74197 + E(xc) -1797.03257 -1797.87820 -1797.43018 -0.23818 0.19893 -0.11186 + Local -4044.66843 -4444.32830 -3976.09770 -459.08671 -473.14623 34.30591 + n-local -421.03456 -404.91884 -414.09821 7.30416 5.19764 10.47422 + augment 215.75568 214.05878 215.16424 -0.30904 -1.60906 -1.29614 + Kinetic 7197.63865 7177.07047 7193.90992 0.90720 -32.14952 -19.55723 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4440( 3) --------------------------------------- +--------------------------------------- Iteration 4440( 4) --------------------------------------- +--------------------------------------- Iteration 4440( 5) --------------------------------------- +--------------------------------------- Iteration 4440( 6) --------------------------------------- +--------------------------------------- Iteration 4440( 7) --------------------------------------- +--------------------------------------- Iteration 4440( 8) --------------------------------------- +--------------------------------------- Iteration 4440( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4833.60181 -4518.83954 -4850.24843 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Iteration 4442( 7) --------------------------------------- +--------------------------------------- Iteration 4442( 8) --------------------------------------- +--------------------------------------- Iteration 4442( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.07952 -4480.54890 -4852.14748 371.23261 324.59945 -126.77195 + Hartree 3106.64720 3348.64950 3051.14457 210.65464 166.19174 -130.88953 + E(xc) -1797.18694 -1797.97273 -1797.76640 -0.32687 0.05535 0.23423 + Local -3966.31719 -4589.42611 -3933.85280 -575.61460 -479.36379 257.14510 + n-local -423.16431 -405.05239 -411.24872 11.41159 8.78269 0.37307 + augment 215.80373 214.21267 215.23639 -0.77176 -1.84613 -0.37288 + Kinetic 7197.99285 7176.40053 7196.60346 -5.61059 -32.40255 -9.97644 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4444( 2) --------------------------------------- +--------------------------------------- Iteration 4444( 3) --------------------------------------- +--------------------------------------- Iteration 4444( 4) --------------------------------------- +--------------------------------------- Iteration 4444( 5) --------------------------------------- +--------------------------------------- Iteration 4444( 6) --------------------------------------- +--------------------------------------- Iteration 4444( 7) --------------------------------------- +--------------------------------------- Iteration 4444( 8) --------------------------------------- +--------------------------------------- Iteration 4444( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 4445( 3) --------------------------------------- +--------------------------------------- Iteration 4445( 4) --------------------------------------- +--------------------------------------- Iteration 4445( 5) --------------------------------------- +--------------------------------------- Iteration 4445( 6) --------------------------------------- +--------------------------------------- Iteration 4445( 7) --------------------------------------- +--------------------------------------- Iteration 4445( 8) --------------------------------------- +--------------------------------------- Iteration 4445( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.20507 -4464.76112 -4852.41232 424.07120 384.49696 -209.24688 + Hartree 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Iteration 4447( 7) --------------------------------------- +--------------------------------------- Iteration 4447( 8) --------------------------------------- +--------------------------------------- Iteration 4447( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.53654 -4483.21877 -4852.98976 429.13255 408.32889 -198.57449 + Hartree 3036.78918 3335.19844 3063.59803 217.56537 191.14191 -133.33136 + E(xc) -1795.27221 -1795.82053 -1795.68388 -0.44552 -0.12426 0.43807 + Local -3816.76260 -4571.39969 -3949.24800 -633.93242 -580.33318 321.89711 + n-local -422.75858 -407.25037 -414.09649 15.28865 13.65061 -5.79468 + augment 215.21545 213.73555 215.11347 -1.11070 -2.09660 0.29770 + Kinetic 7189.06753 7163.94680 7191.42242 -9.00548 -32.96984 -2.31043 + Fock 0.00000 0.00000 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1) --------------------------------------- +--------------------------------------- Iteration 4449( 2) --------------------------------------- +--------------------------------------- Iteration 4449( 3) --------------------------------------- +--------------------------------------- Iteration 4449( 4) --------------------------------------- +--------------------------------------- Iteration 4449( 5) --------------------------------------- +--------------------------------------- Iteration 4449( 6) --------------------------------------- +--------------------------------------- Iteration 4449( 7) --------------------------------------- +--------------------------------------- Iteration 4449( 8) --------------------------------------- +--------------------------------------- Iteration 4449( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4451( 5) --------------------------------------- +--------------------------------------- Iteration 4451( 6) --------------------------------------- +--------------------------------------- Iteration 4451( 7) --------------------------------------- +--------------------------------------- Iteration 4451( 8) --------------------------------------- +--------------------------------------- Iteration 4451( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.12545 -4530.86038 -4847.36625 352.16443 357.25674 -56.99690 + Hartree 2995.80173 3308.08388 3067.08839 178.40187 184.41651 -92.57088 + E(xc) -1793.90197 -1794.04516 -1793.91052 -0.28294 0.14731 -0.01025 + Local -3745.11508 -4498.80315 -3956.83781 -521.12248 -526.90413 151.20073 + n-local -418.71077 -409.68174 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--------------------------------------- +--------------------------------------- Iteration 4452( 8) --------------------------------------- +--------------------------------------- Iteration 4452( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.96339 -4536.09569 -4837.97353 320.04194 334.88748 -18.07800 + Hartree 2987.23042 3310.28283 3063.55939 165.53428 178.49558 -82.78687 + E(xc) -1793.59834 -1793.67037 -1793.57196 -0.22510 0.20754 -0.14686 + Local -3721.74316 -4497.03096 -3960.51852 -478.08625 -500.42798 106.06989 + n-local -418.59278 -410.50035 -415.24558 9.53614 6.30475 7.04456 + augment 214.71539 213.19568 214.39655 -0.57832 -1.57566 -0.66502 + Kinetic 7183.72395 7154.76906 7179.82400 -3.03129 -28.74305 -11.06037 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.94976845 eV + + energy without entropy= -554.94976845 energy(sigma->0) = -554.94976845 +--------------------------------------- Iteration 4453( 1) --------------------------------------- +--------------------------------------- Iteration 4453( 2) --------------------------------------- +--------------------------------------- Iteration 4453( 3) --------------------------------------- +--------------------------------------- Iteration 4453( 4) --------------------------------------- +--------------------------------------- Iteration 4453( 5) --------------------------------------- +--------------------------------------- Iteration 4453( 6) --------------------------------------- +--------------------------------------- Iteration 4453( 7) --------------------------------------- +--------------------------------------- Iteration 4453( 8) --------------------------------------- +--------------------------------------- Iteration 4453( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.25514 -4536.33183 -4823.37300 285.86778 315.43566 13.48003 + Hartree 2978.22676 3316.70342 3059.77974 153.05523 172.91462 -74.34345 + E(xc) -1793.31032 -1793.33782 -1793.31510 -0.16147 0.24028 -0.25192 + Local -3692.04971 -4504.72506 -3968.32313 -433.89319 -476.99384 68.85171 + n-local -419.12727 -411.24631 -414.04529 7.67101 5.18874 9.35094 + augment 214.73724 213.19738 214.17579 -0.40162 -1.46864 -0.87660 + Kinetic 7183.45777 7154.53064 7176.37868 -0.79551 -27.47905 -13.09357 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.45213 -4.43678 8.05050 11.34224 -12.16223 3.11715 + in kB 18.48393 -7.84615 14.23680 20.05804 -21.50813 5.51249 + external pressure = 8.29 kB 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--------------------------------------- +--------------------------------------- Iteration 4454( 3) --------------------------------------- +--------------------------------------- Iteration 4454( 4) --------------------------------------- +--------------------------------------- Iteration 4454( 5) --------------------------------------- +--------------------------------------- Iteration 4454( 6) --------------------------------------- +--------------------------------------- Iteration 4454( 7) --------------------------------------- +--------------------------------------- Iteration 4454( 8) --------------------------------------- +--------------------------------------- Iteration 4454( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.46152 -4531.12053 -4804.36036 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Iteration 4456( 7) --------------------------------------- +--------------------------------------- Iteration 4456( 8) --------------------------------------- +--------------------------------------- Iteration 4456( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5109.64261 -4506.92645 -4761.88728 191.04371 291.34474 46.72233 + Hartree 2949.31741 3347.85688 3058.78387 121.66301 166.47838 -57.07504 + E(xc) -1792.73847 -1792.87966 -1793.14253 0.01215 0.18682 -0.28173 + Local -3578.82620 -4568.14528 -4019.06255 -316.16271 -449.36101 19.62714 + n-local -423.48459 -411.93816 -407.80079 2.32827 4.85248 10.63504 + augment 214.86920 213.19619 213.36203 0.16728 -1.28557 -1.14924 + Kinetic 7185.05470 7156.59736 7167.97105 6.63399 -24.22859 -15.89834 + Fock 0.00000 0.00000 0.00000 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Iteration 4458( 3) --------------------------------------- +--------------------------------------- Iteration 4458( 4) --------------------------------------- +--------------------------------------- Iteration 4458( 5) --------------------------------------- +--------------------------------------- Iteration 4458( 6) --------------------------------------- +--------------------------------------- Iteration 4458( 7) --------------------------------------- +--------------------------------------- Iteration 4458( 8) --------------------------------------- +--------------------------------------- Iteration 4458( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5155.74664 -4474.71889 -4731.87309 152.18982 300.66620 32.65608 + Hartree 2935.13382 3363.65039 3071.58451 104.85048 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--------------------------------------- +--------------------------------------- Iteration 4462( 3) --------------------------------------- +--------------------------------------- Iteration 4462( 4) --------------------------------------- +--------------------------------------- Iteration 4462( 5) --------------------------------------- +--------------------------------------- Iteration 4462( 6) --------------------------------------- +--------------------------------------- Iteration 4462( 7) --------------------------------------- +--------------------------------------- Iteration 4462( 8) --------------------------------------- +--------------------------------------- Iteration 4462( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.70998 -4440.88500 -4746.98889 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Iteration 4464( 7) --------------------------------------- +--------------------------------------- Iteration 4464( 8) --------------------------------------- +--------------------------------------- Iteration 4464( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.12357 -4445.11983 -4781.72689 130.63777 348.52368 -32.44973 + Hartree 2980.95519 3371.36138 3106.66161 62.68699 202.90368 -31.92896 + E(xc) -1795.55583 -1795.58998 -1795.58294 -0.15793 0.02633 0.22579 + Local -3682.08364 -4647.89595 -4057.44160 -195.77013 -543.36325 61.14790 + n-local -418.90567 -408.64675 -411.80744 3.87833 7.84206 0.19360 + augment 215.12921 213.63727 214.31645 0.19088 -1.50633 -0.39533 + Kinetic 7194.67011 7166.98656 7184.31101 6.56155 -26.03429 -7.33695 + Fock 0.00000 0.00000 0.00000 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4467( 4) --------------------------------------- +--------------------------------------- Iteration 4467( 5) --------------------------------------- +--------------------------------------- Iteration 4467( 6) --------------------------------------- +--------------------------------------- Iteration 4467( 7) --------------------------------------- +--------------------------------------- Iteration 4467( 8) --------------------------------------- +--------------------------------------- Iteration 4467( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4931.84702 -4458.86959 -4824.36421 124.78150 365.78437 -55.42751 + Hartree 3028.94275 3376.30561 3092.23069 54.82374 205.16449 -52.38968 + E(xc) -1797.35512 -1797.13314 -1797.10773 -0.10540 0.04349 0.28177 + Local -3826.83015 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Iteration 4468( 6) --------------------------------------- +--------------------------------------- Iteration 4468( 7) --------------------------------------- +--------------------------------------- Iteration 4468( 8) --------------------------------------- +--------------------------------------- Iteration 4468( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4915.40570 -4462.49476 -4828.95331 127.06292 372.54151 -55.32640 + Hartree 3041.10629 3377.94643 3085.59331 55.10865 203.18843 -63.34198 + E(xc) -1797.74118 -1797.51470 -1797.51632 -0.11241 0.02010 0.22782 + Local -3855.45764 -4639.17634 -3990.94081 -180.78444 -563.40438 115.57154 + n-local -414.62852 -410.45491 -414.48782 4.36246 9.04603 0.28889 + augment 215.57559 214.42489 215.38561 -0.29498 -1.75548 -0.28421 + 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Iteration 4470( 1) --------------------------------------- +--------------------------------------- Iteration 4470( 2) --------------------------------------- +--------------------------------------- Iteration 4470( 3) --------------------------------------- +--------------------------------------- Iteration 4470( 4) --------------------------------------- +--------------------------------------- Iteration 4470( 5) --------------------------------------- +--------------------------------------- Iteration 4470( 6) --------------------------------------- +--------------------------------------- Iteration 4470( 7) --------------------------------------- +--------------------------------------- Iteration 4470( 8) --------------------------------------- +--------------------------------------- Iteration 4470( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4471( 3) --------------------------------------- +--------------------------------------- Iteration 4471( 4) --------------------------------------- +--------------------------------------- Iteration 4471( 5) --------------------------------------- +--------------------------------------- Iteration 4471( 6) --------------------------------------- +--------------------------------------- Iteration 4471( 7) --------------------------------------- +--------------------------------------- Iteration 4471( 8) --------------------------------------- +--------------------------------------- Iteration 4471( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.92705 -4466.01942 -4811.32730 150.18669 394.05141 -39.88400 + Hartree 3051.11396 3371.00977 3078.24811 60.43084 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--------------------------------------- +--------------------------------------- Iteration 4472( 6) --------------------------------------- +--------------------------------------- Iteration 4472( 7) --------------------------------------- +--------------------------------------- Iteration 4472( 8) --------------------------------------- +--------------------------------------- Iteration 4472( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.13372 -4465.04173 -4797.88359 158.55964 397.42102 -34.60624 + Hartree 3043.46586 3362.65243 3082.09534 61.99674 189.97702 -98.35840 + E(xc) -1797.85508 -1797.96788 -1798.02640 -0.29746 -0.25964 -0.04039 + Local -3818.06276 -4620.57774 -4012.73518 -211.66422 -569.90412 137.41613 + n-local -419.83235 -408.57649 -410.99758 9.00167 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--------------------------------------- +--------------------------------------- Iteration 4473( 8) --------------------------------------- +--------------------------------------- Iteration 4473( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.79698 -4464.21389 -4783.03906 164.93989 395.52216 -30.83265 + Hartree 3030.75842 3351.65190 3088.39122 62.67110 185.84419 -100.00602 + E(xc) -1797.56352 -1797.83249 -1797.86696 -0.33403 -0.34116 -0.05052 + Local -3774.10546 -4608.89148 -4033.11252 -217.60456 -563.48930 135.90220 + n-local -421.96643 -407.14006 -410.01644 9.84904 14.49465 6.31154 + augment 216.13333 214.13480 214.93088 -1.17821 -1.90749 -0.67790 + Kinetic 7208.29955 7175.03011 7189.69780 -14.56881 -31.16006 -11.21078 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4475( 2) --------------------------------------- +--------------------------------------- Iteration 4475( 3) --------------------------------------- +--------------------------------------- Iteration 4475( 4) --------------------------------------- +--------------------------------------- Iteration 4475( 5) --------------------------------------- +--------------------------------------- Iteration 4475( 6) --------------------------------------- +--------------------------------------- Iteration 4475( 7) --------------------------------------- +--------------------------------------- Iteration 4475( 8) --------------------------------------- +--------------------------------------- Iteration 4475( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4476( 3) --------------------------------------- +--------------------------------------- Iteration 4476( 4) --------------------------------------- +--------------------------------------- Iteration 4476( 5) --------------------------------------- +--------------------------------------- Iteration 4476( 6) --------------------------------------- +--------------------------------------- Iteration 4476( 7) --------------------------------------- +--------------------------------------- Iteration 4476( 8) --------------------------------------- +--------------------------------------- Iteration 4476( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5093.25114 -4471.37694 -4749.33287 172.60656 342.38586 -29.26218 + Hartree 2977.02320 3314.98458 3108.12680 59.71845 170.02216 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--------------------------------------- +--------------------------------------- Iteration 4478( 8) --------------------------------------- +--------------------------------------- Iteration 4478( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5128.99208 -4486.43870 -4746.36638 175.00479 271.58236 -36.72271 + Hartree 2946.15903 3297.13804 3110.26868 61.32831 155.54071 -82.15793 + E(xc) -1795.64493 -1795.93788 -1796.13411 -0.48101 -0.20575 0.08465 + Local -3558.98541 -4529.05398 -4092.01722 -225.29650 -421.34937 121.13212 + n-local -425.24861 -405.76265 -407.12071 12.25873 8.08004 3.35697 + augment 216.00491 213.22418 213.92578 -1.36810 -1.09289 -0.44295 + Kinetic 7206.42443 7163.40716 7179.64153 -16.92032 -20.40824 -8.89126 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5136.15642 -4495.35900 -4749.79064 177.36623 233.61481 -41.95187 + Hartree 2935.89906 3291.12139 3107.84957 65.69635 147.76890 -79.31155 + E(xc) -1795.30914 -1795.47804 -1795.77831 -0.48232 -0.08909 0.12705 + Local -3540.96047 -4514.97987 -4085.93700 -232.97383 -379.35920 122.31022 + n-local -424.85084 -407.02125 -407.05999 12.00863 5.29694 2.59222 + augment 215.92438 213.11585 213.79800 -1.29104 -0.89041 -0.38282 + Kinetic 7205.42042 7160.76337 7178.14362 -15.85665 -18.23953 -8.13703 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 16.73979 8.93525 17.99806 4.46737 -11.89759 -4.75378 + in kB 29.60326 15.80143 31.82843 7.90027 -21.04012 -8.40676 + external pressure = 25.74 kB 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--------------------------------------- +--------------------------------------- Iteration 4480( 3) --------------------------------------- +--------------------------------------- Iteration 4480( 4) --------------------------------------- +--------------------------------------- Iteration 4480( 5) --------------------------------------- +--------------------------------------- Iteration 4480( 6) --------------------------------------- +--------------------------------------- Iteration 4480( 7) --------------------------------------- +--------------------------------------- Iteration 4480( 8) --------------------------------------- +--------------------------------------- Iteration 4480( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5137.77611 -4503.66540 -4755.14960 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7) --------------------------------------- +--------------------------------------- Iteration 4482( 8) --------------------------------------- +--------------------------------------- Iteration 4482( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5132.36551 -4513.39890 -4767.31583 191.20340 158.77313 -53.32345 + Hartree 2923.69794 3280.74594 3102.12630 93.88365 130.43619 -77.41780 + E(xc) -1794.59303 -1794.55982 -1794.96235 -0.44761 0.15015 0.17704 + Local -3530.51293 -4488.04095 -4062.98694 -279.03026 -292.94387 129.45333 + n-local -423.43768 -408.49669 -408.20171 10.29629 0.00758 1.43567 + augment 215.77203 212.87869 213.78833 -0.96055 -0.61252 -0.27057 + Kinetic 7202.72474 7154.08983 7176.03409 -11.23029 -15.06145 -6.53501 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4484( 3) --------------------------------------- +--------------------------------------- Iteration 4484( 4) --------------------------------------- +--------------------------------------- Iteration 4484( 5) --------------------------------------- +--------------------------------------- Iteration 4484( 6) --------------------------------------- +--------------------------------------- Iteration 4484( 7) --------------------------------------- +--------------------------------------- Iteration 4484( 8) --------------------------------------- +--------------------------------------- Iteration 4484( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5127.15495 -4508.48278 -4772.95498 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Iteration 4486( 7) --------------------------------------- +--------------------------------------- Iteration 4486( 8) --------------------------------------- +--------------------------------------- Iteration 4486( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5130.62278 -4489.51584 -4766.91621 212.51896 217.66956 -35.16235 + Hartree 2927.85750 3280.55970 3129.90330 145.13210 134.99558 -69.03113 + E(xc) -1794.39385 -1794.76918 -1794.80917 -0.32546 0.02945 0.13582 + Local -3535.70050 -4508.29517 -4094.10446 -358.21752 -346.70758 103.02410 + n-local -426.41401 -404.27823 -411.94270 6.97703 4.42428 2.17139 + augment 215.99505 212.63289 214.40276 -0.57384 -1.16149 -0.28747 + Kinetic 7201.98142 7149.68237 7180.02006 -5.66714 -21.24944 -6.82280 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4488( 3) --------------------------------------- +--------------------------------------- Iteration 4488( 4) --------------------------------------- +--------------------------------------- Iteration 4488( 5) --------------------------------------- +--------------------------------------- Iteration 4488( 6) --------------------------------------- +--------------------------------------- Iteration 4488( 7) --------------------------------------- +--------------------------------------- Iteration 4488( 8) --------------------------------------- +--------------------------------------- Iteration 4488( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5143.65002 -4467.68375 -4753.32569 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+--------------------------------------- Iteration 4489( 5) --------------------------------------- +--------------------------------------- Iteration 4489( 6) --------------------------------------- +--------------------------------------- Iteration 4489( 7) --------------------------------------- +--------------------------------------- Iteration 4489( 8) --------------------------------------- +--------------------------------------- Iteration 4489( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5151.04717 -4459.55999 -4745.63057 228.83381 314.92816 29.27878 + Hartree 2919.55966 3284.08486 3169.86915 159.69225 149.24708 -28.35605 + E(xc) -1794.28794 -1795.03076 -1794.76321 -0.26998 -0.21476 0.11702 + Local -3506.42840 -4538.67436 -4158.47619 -390.89420 -446.76846 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drift: -0.021685 0.038006 0.004146 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.72205456 eV + + energy without entropy= -554.72205456 energy(sigma->0) = -554.72205456 +--------------------------------------- Iteration 4490( 1) --------------------------------------- +--------------------------------------- Iteration 4490( 2) --------------------------------------- +--------------------------------------- Iteration 4490( 3) --------------------------------------- +--------------------------------------- Iteration 4490( 4) --------------------------------------- +--------------------------------------- Iteration 4490( 5) --------------------------------------- +--------------------------------------- Iteration 4490( 6) --------------------------------------- +--------------------------------------- Iteration 4490( 7) --------------------------------------- +--------------------------------------- Iteration 4490( 8) --------------------------------------- +--------------------------------------- Iteration 4490( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.36099 -4454.11730 -4737.78059 234.46877 337.54112 61.42768 + Hartree 2914.87065 3285.26761 3182.36332 156.62471 154.04197 -7.87814 + E(xc) -1794.27065 -1795.05643 -1794.70846 -0.27965 -0.25896 0.10644 + Local -3495.77609 -4544.82714 -4180.04584 -392.66129 -472.06832 -52.24762 + n-local -430.32661 -400.99203 -416.02456 6.29374 12.68427 4.20556 + augment 216.31702 212.65666 215.07994 -0.50512 -1.91917 -0.53425 + Kinetic 7200.20531 7147.76833 7183.65657 -4.20277 -29.57317 -9.32790 + Fock 0.00000 0.00000 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5157.71403 -4451.21899 -4730.02412 239.80578 351.34958 96.16748 + Hartree 2912.09213 3287.61923 3192.28760 150.40707 158.24151 14.15264 + E(xc) -1794.35582 -1795.14488 -1794.74172 -0.30036 -0.27320 0.09763 + Local -3490.91830 -4549.99983 -4198.64006 -390.38777 -489.16481 -107.93807 + n-local -430.14754 -400.93853 -416.68255 6.95904 13.35603 4.95128 + augment 216.31618 212.70742 215.14316 -0.55211 -1.98968 -0.64171 + Kinetic 7200.16566 7148.38105 7184.07800 -4.50649 -30.34341 -10.43671 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 12.21109 8.17828 8.19313 1.42515 1.17602 -3.64745 + in kB 21.59453 14.46277 14.48902 2.52029 2.07972 -6.45029 + external pressure = 16.85 kB 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--------------------------------------- +--------------------------------------- Iteration 4492( 3) --------------------------------------- +--------------------------------------- Iteration 4492( 4) --------------------------------------- +--------------------------------------- Iteration 4492( 5) --------------------------------------- +--------------------------------------- Iteration 4492( 6) --------------------------------------- +--------------------------------------- Iteration 4492( 7) --------------------------------------- +--------------------------------------- Iteration 4492( 8) --------------------------------------- +--------------------------------------- Iteration 4492( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5154.16182 -4450.93389 -4722.64212 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Iteration 4494( 7) --------------------------------------- +--------------------------------------- Iteration 4494( 8) --------------------------------------- +--------------------------------------- Iteration 4494( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5133.97750 -4458.62164 -4711.83170 251.93473 340.74367 189.76817 + Hartree 2926.33008 3305.54589 3192.09049 125.07742 162.32736 73.26650 + E(xc) -1794.98500 -1795.60000 -1795.29140 -0.39159 -0.17841 0.11949 + Local -3527.99077 -4563.71696 -4214.63330 -371.77659 -485.41369 -257.53309 + n-local -427.67433 -402.46079 -414.22946 9.68043 11.54238 6.52160 + augment 216.20818 212.91150 214.91524 -0.73602 -1.85565 -0.95105 + Kinetic 7203.00438 7153.70130 7183.96138 -5.86016 -29.01492 -14.95429 + Fock 0.00000 0.00000 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Iteration 4497( 4) --------------------------------------- +--------------------------------------- Iteration 4497( 5) --------------------------------------- +--------------------------------------- Iteration 4497( 6) --------------------------------------- +--------------------------------------- Iteration 4497( 7) --------------------------------------- +--------------------------------------- Iteration 4497( 8) --------------------------------------- +--------------------------------------- Iteration 4497( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5088.77721 -4479.40291 -4711.33929 248.64490 283.44339 232.11628 + Hartree 2967.29205 3331.23768 3149.03774 108.58260 150.62082 94.54429 + E(xc) -1795.30211 -1795.63071 -1795.59700 -0.44386 -0.01168 0.14937 + Local 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Iteration 4498( 6) --------------------------------------- +--------------------------------------- Iteration 4498( 7) --------------------------------------- +--------------------------------------- Iteration 4498( 8) --------------------------------------- +--------------------------------------- Iteration 4498( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5074.88478 -4482.39387 -4713.78865 241.21066 262.80436 232.16647 + Hartree 2982.68914 3338.71497 3133.99107 105.26459 144.66198 91.22154 + E(xc) -1795.44093 -1795.69959 -1795.70596 -0.44003 0.02748 0.14311 + Local -3646.37128 -4579.72247 -4145.75515 -339.54562 -398.26223 -314.21611 + n-local -427.03454 -408.71748 -410.93241 10.86873 5.84210 7.73907 + augment 216.56779 213.49335 214.57776 -0.66429 -1.26917 -1.24761 + 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ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.22665487 eV + + energy without entropy= -555.22665487 energy(sigma->0) = -555.22665487 +--------------------------------------- Iteration 4499( 1) --------------------------------------- +--------------------------------------- Iteration 4499( 2) --------------------------------------- +--------------------------------------- Iteration 4499( 3) --------------------------------------- +--------------------------------------- Iteration 4499( 4) --------------------------------------- +--------------------------------------- Iteration 4499( 5) --------------------------------------- +--------------------------------------- Iteration 4499( 6) --------------------------------------- +--------------------------------------- Iteration 4499( 7) --------------------------------------- +--------------------------------------- Iteration 4499( 8) --------------------------------------- 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4500( 1) --------------------------------------- +--------------------------------------- Iteration 4500( 2) --------------------------------------- +--------------------------------------- Iteration 4500( 3) --------------------------------------- +--------------------------------------- Iteration 4500( 4) --------------------------------------- +--------------------------------------- Iteration 4500( 5) --------------------------------------- +--------------------------------------- Iteration 4500( 6) --------------------------------------- +--------------------------------------- Iteration 4500( 7) --------------------------------------- +--------------------------------------- Iteration 4500( 8) --------------------------------------- +--------------------------------------- Iteration 4500( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4501( 3) --------------------------------------- +--------------------------------------- Iteration 4501( 4) --------------------------------------- +--------------------------------------- Iteration 4501( 5) --------------------------------------- +--------------------------------------- Iteration 4501( 6) --------------------------------------- +--------------------------------------- Iteration 4501( 7) --------------------------------------- +--------------------------------------- Iteration 4501( 8) --------------------------------------- +--------------------------------------- Iteration 4501( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.82510 -4462.75397 -4727.24342 198.52120 213.49058 192.77422 + Hartree 3021.82433 3351.15879 3104.37151 92.07976 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--------------------------------------- +--------------------------------------- Iteration 4502( 6) --------------------------------------- +--------------------------------------- Iteration 4502( 7) --------------------------------------- +--------------------------------------- Iteration 4502( 8) --------------------------------------- +--------------------------------------- Iteration 4502( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.98563 -4447.10818 -4737.61802 179.08633 203.96654 169.70145 + Hartree 3030.62935 3351.01866 3098.09234 84.53088 124.98950 49.15136 + E(xc) -1796.04361 -1796.48862 -1796.28180 -0.33257 0.09793 0.16347 + Local -3716.35498 -4623.79356 -4084.02387 -261.85745 -325.32761 -210.08016 + n-local -427.99237 -405.24346 -409.73830 7.53868 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--------------------------------------- +--------------------------------------- Iteration 4503( 8) --------------------------------------- +--------------------------------------- Iteration 4503( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.00830 -4429.74435 -4752.35183 158.39887 199.43873 144.25515 + Hartree 3037.32322 3348.82657 3091.98455 75.35218 123.30664 37.31723 + E(xc) -1795.96755 -1796.59025 -1796.20485 -0.30198 0.10497 0.20175 + Local -3720.30122 -4636.35996 -4064.63808 -233.16364 -319.67050 -174.22965 + n-local -429.34315 -402.99657 -410.95592 6.58772 2.61110 6.21774 + augment 217.01470 213.21542 214.38118 -0.05559 -0.86587 -1.22387 + Kinetic 7216.11102 7160.12826 7177.19914 2.78079 -17.74937 -21.04467 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4505( 2) --------------------------------------- +--------------------------------------- Iteration 4505( 3) --------------------------------------- +--------------------------------------- Iteration 4505( 4) --------------------------------------- +--------------------------------------- Iteration 4505( 5) --------------------------------------- +--------------------------------------- Iteration 4505( 6) --------------------------------------- +--------------------------------------- Iteration 4505( 7) --------------------------------------- +--------------------------------------- Iteration 4505( 8) --------------------------------------- +--------------------------------------- Iteration 4505( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5063.13255 -4402.57399 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Iteration 4507( 7) --------------------------------------- +--------------------------------------- Iteration 4507( 8) --------------------------------------- +--------------------------------------- Iteration 4507( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.92426 -4404.38798 -4822.11911 86.14758 239.95173 50.34424 + Hartree 3060.52643 3330.55663 3064.72812 41.23285 130.86804 -3.67192 + E(xc) -1795.65137 -1796.65324 -1795.77076 -0.15583 0.05056 0.31065 + Local -3766.56328 -4638.13968 -3974.93929 -130.27598 -364.73799 -45.41162 + n-local -430.51557 -397.46017 -415.15451 3.12136 4.91118 2.47491 + augment 216.79245 212.89170 214.49252 0.25479 -1.17325 -0.84298 + Kinetic 7212.48090 7158.63910 7179.50146 6.99308 -23.39504 -16.07235 + Fock 0.00000 0.00000 0.00000 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4509( 2) --------------------------------------- +--------------------------------------- Iteration 4509( 3) --------------------------------------- +--------------------------------------- Iteration 4509( 4) --------------------------------------- +--------------------------------------- Iteration 4509( 5) --------------------------------------- +--------------------------------------- Iteration 4509( 6) --------------------------------------- +--------------------------------------- Iteration 4509( 7) --------------------------------------- +--------------------------------------- Iteration 4509( 8) --------------------------------------- +--------------------------------------- Iteration 4509( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.34448 -4441.58122 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7) --------------------------------------- +--------------------------------------- Iteration 4511( 8) --------------------------------------- +--------------------------------------- Iteration 4511( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.72415 -4502.13154 -4841.17222 86.18027 320.31676 -26.62903 + Hartree 3090.62769 3311.12944 3033.59667 54.75380 133.86296 -56.02015 + E(xc) -1796.31905 -1796.77957 -1796.27201 -0.06016 -0.20340 0.28197 + Local -3892.13768 -4530.03808 -3924.89934 -144.58612 -437.44347 81.84168 + n-local -422.41992 -403.64785 -412.33812 1.55946 12.29906 1.38255 + augment 215.95064 213.44796 214.41135 0.24586 -1.90983 -0.51034 + Kinetic 7205.96898 7167.59394 7182.75903 6.64686 -32.65520 -11.34229 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4513( 3) --------------------------------------- +--------------------------------------- Iteration 4513( 4) --------------------------------------- +--------------------------------------- Iteration 4513( 5) --------------------------------------- +--------------------------------------- Iteration 4513( 6) --------------------------------------- +--------------------------------------- Iteration 4513( 7) --------------------------------------- +--------------------------------------- Iteration 4513( 8) --------------------------------------- +--------------------------------------- Iteration 4513( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.18130 -4564.34820 -4820.19486 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Iteration 4515( 7) --------------------------------------- +--------------------------------------- Iteration 4515( 8) --------------------------------------- +--------------------------------------- Iteration 4515( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4885.79942 -4605.31989 -4783.25739 166.67573 320.19506 -66.92236 + Hartree 3105.71556 3309.44893 3019.49781 117.34546 113.95224 -98.97845 + E(xc) -1796.94713 -1796.96746 -1797.16884 -0.05839 -0.23767 0.18846 + Local -3953.12699 -4436.36376 -3959.38120 -286.28316 -412.90450 167.14085 + n-local -420.08532 -413.55155 -406.05432 3.15686 13.83165 2.26167 + augment 215.87004 214.43597 214.43432 -0.15339 -2.19415 -0.46952 + Kinetic 7201.64577 7177.51573 7183.24002 1.57309 -37.51389 -10.68258 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4517( 3) --------------------------------------- +--------------------------------------- Iteration 4517( 4) --------------------------------------- +--------------------------------------- Iteration 4517( 5) --------------------------------------- +--------------------------------------- Iteration 4517( 6) --------------------------------------- +--------------------------------------- Iteration 4517( 7) --------------------------------------- +--------------------------------------- Iteration 4517( 8) --------------------------------------- +--------------------------------------- Iteration 4517( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4903.49622 -4611.65477 -4747.73437 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7) --------------------------------------- +--------------------------------------- Iteration 4519( 8) --------------------------------------- +--------------------------------------- Iteration 4519( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.55849 -4585.02955 -4725.20588 310.55473 240.24258 -38.33465 + Hartree 3070.38875 3307.13274 3072.90667 178.20340 98.58353 -88.15472 + E(xc) -1797.24564 -1797.45828 -1797.51079 -0.26953 -0.01426 0.08531 + Local -3857.78913 -4450.43492 -4071.71103 -482.46235 -323.68496 130.64750 + n-local -421.45426 -411.44439 -406.21938 9.54303 8.57433 4.59493 + augment 215.97681 214.40008 214.66454 -0.90341 -1.83981 -0.70770 + Kinetic 7201.93745 7177.84627 7187.96143 -8.05879 -33.60967 -12.29818 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4521( 3) --------------------------------------- +--------------------------------------- Iteration 4521( 4) --------------------------------------- +--------------------------------------- Iteration 4521( 5) --------------------------------------- +--------------------------------------- Iteration 4521( 6) --------------------------------------- +--------------------------------------- Iteration 4521( 7) --------------------------------------- +--------------------------------------- Iteration 4521( 8) --------------------------------------- +--------------------------------------- Iteration 4521( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5006.31097 -4540.54963 -4714.09992 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7) --------------------------------------- +--------------------------------------- Iteration 4523( 8) --------------------------------------- +--------------------------------------- Iteration 4523( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.88391 -4505.05217 -4714.83231 451.36282 172.55842 -1.00556 + Hartree 3011.15836 3291.65440 3138.57693 217.88806 96.64374 -60.06997 + E(xc) -1796.49527 -1797.36853 -1796.82065 -0.61096 0.25724 0.09024 + Local -3700.37099 -4503.78067 -4154.41236 -652.16315 -263.39710 65.93950 + n-local -425.51340 -401.85071 -410.22670 17.72977 2.19667 5.07351 + augment 215.84034 213.52644 214.80854 -1.48416 -1.33721 -0.81418 + Kinetic 7199.68859 7170.79933 7191.45035 -14.70726 -27.64221 -12.80132 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4525( 3) --------------------------------------- +--------------------------------------- Iteration 4525( 4) --------------------------------------- +--------------------------------------- Iteration 4525( 5) --------------------------------------- +--------------------------------------- Iteration 4525( 6) --------------------------------------- +--------------------------------------- Iteration 4525( 7) --------------------------------------- +--------------------------------------- Iteration 4525( 8) --------------------------------------- +--------------------------------------- Iteration 4525( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.00563 -4504.50304 -4728.83497 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--------------------------------------- +--------------------------------------- Iteration 4526( 5) --------------------------------------- +--------------------------------------- Iteration 4526( 6) --------------------------------------- +--------------------------------------- Iteration 4526( 7) --------------------------------------- +--------------------------------------- Iteration 4526( 8) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.16768 -4520.78827 -4737.25672 464.27990 195.00208 -6.21969 + Hartree 3001.15472 3262.82612 3153.40680 233.11261 93.76365 -57.60905 + E(xc) -1795.51251 -1796.47548 -1795.72965 -0.62685 0.14101 0.13592 + Local -3696.03734 -4457.12899 -4150.98137 -681.52744 -279.81318 67.17925 + n-local -425.70894 -401.04588 -414.28926 17.65000 4.96089 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--------------------------------------- +--------------------------------------- Iteration 4527( 8) --------------------------------------- +--------------------------------------- Iteration 4527( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5020.59741 -4547.16900 -4743.42954 447.19913 215.40979 -15.78614 + Hartree 3005.08675 3251.96601 3152.67670 234.64031 93.37331 -60.16328 + E(xc) -1795.28112 -1796.13159 -1795.45934 -0.57441 0.06983 0.15635 + Local -3720.68569 -4421.57735 -4144.30366 -668.36844 -297.29944 78.13872 + n-local -424.36471 -402.50590 -414.52462 16.25348 6.94556 3.20686 + augment 215.42297 213.44159 214.79205 -1.18142 -1.68895 -0.60757 + Kinetic 7191.12131 7166.52238 7187.27089 -9.84461 -31.06154 -10.62893 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4529( 2) --------------------------------------- +--------------------------------------- Iteration 4529( 3) --------------------------------------- +--------------------------------------- Iteration 4529( 4) --------------------------------------- +--------------------------------------- Iteration 4529( 5) --------------------------------------- +--------------------------------------- Iteration 4529( 6) --------------------------------------- +--------------------------------------- Iteration 4529( 7) --------------------------------------- +--------------------------------------- Iteration 4529( 8) --------------------------------------- +--------------------------------------- Iteration 4529( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.39872 -4619.98348 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--------------------------------------- +--------------------------------------- Iteration 4530( 5) --------------------------------------- +--------------------------------------- Iteration 4530( 6) --------------------------------------- +--------------------------------------- Iteration 4530( 7) --------------------------------------- +--------------------------------------- Iteration 4530( 8) --------------------------------------- +--------------------------------------- Iteration 4530( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.54074 -4659.10379 -4742.17298 351.87369 283.94458 -49.24683 + Hartree 3016.09528 3220.67798 3147.04854 226.48489 93.66609 -66.81660 + E(xc) -1794.71842 -1795.02921 -1794.90075 -0.26779 -0.12379 0.21305 + Local -3804.26249 -4288.28658 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Iteration 4531( 6) --------------------------------------- +--------------------------------------- Iteration 4531( 7) --------------------------------------- +--------------------------------------- Iteration 4531( 8) --------------------------------------- +--------------------------------------- Iteration 4531( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.02568 -4694.80004 -4737.82059 313.60345 302.90510 -55.71140 + Hartree 3013.14081 3209.94986 3147.65072 218.36976 94.27994 -66.48010 + E(xc) -1794.44365 -1794.60052 -1794.60013 -0.15655 -0.17538 0.21923 + Local -3815.65417 -4244.88737 -4140.61016 -533.06715 -374.94125 118.43348 + n-local -417.24113 -412.86886 -411.62633 5.51314 14.32490 0.65494 + augment 214.51225 213.93853 214.28868 -0.19997 -2.52248 -0.22345 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.75258741 eV + + energy without entropy= -554.75258741 energy(sigma->0) = -554.75258741 +--------------------------------------- Iteration 4532( 1) --------------------------------------- +--------------------------------------- Iteration 4532( 2) --------------------------------------- +--------------------------------------- Iteration 4532( 3) --------------------------------------- +--------------------------------------- Iteration 4532( 4) --------------------------------------- +--------------------------------------- Iteration 4532( 5) --------------------------------------- +--------------------------------------- Iteration 4532( 6) --------------------------------------- +--------------------------------------- Iteration 4532( 7) --------------------------------------- +--------------------------------------- Iteration 4532( 8) --------------------------------------- +--------------------------------------- Iteration 4532( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.80958 -4723.83681 -4732.25093 276.70120 318.27207 -57.35770 + Hartree 3005.76373 3199.61311 3150.71309 207.26871 95.63734 -64.66629 + E(xc) -1794.14184 -1794.19701 -1794.25651 -0.06474 -0.21506 0.21037 + Local -3813.63376 -4207.66745 -4148.96350 -487.93073 -389.71357 117.42278 + n-local -416.22456 -414.71103 -412.06681 3.05359 15.62695 0.60382 + augment 214.37330 214.04141 214.24864 0.01842 -2.69483 -0.18977 + Kinetic 7178.56399 7168.88530 7177.61829 2.89338 -44.56205 -5.57514 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.66409 -1.09968 11.81508 1.93982 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4533( 1) --------------------------------------- +--------------------------------------- Iteration 4533( 2) --------------------------------------- +--------------------------------------- Iteration 4533( 3) --------------------------------------- +--------------------------------------- Iteration 4533( 4) --------------------------------------- +--------------------------------------- Iteration 4533( 5) --------------------------------------- +--------------------------------------- Iteration 4533( 6) --------------------------------------- +--------------------------------------- Iteration 4533( 7) --------------------------------------- +--------------------------------------- Iteration 4533( 8) --------------------------------------- +--------------------------------------- Iteration 4533( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4534( 3) --------------------------------------- +--------------------------------------- Iteration 4534( 4) --------------------------------------- +--------------------------------------- Iteration 4534( 5) --------------------------------------- +--------------------------------------- Iteration 4534( 6) --------------------------------------- +--------------------------------------- Iteration 4534( 7) --------------------------------------- +--------------------------------------- Iteration 4534( 8) --------------------------------------- +--------------------------------------- Iteration 4534( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4932.89804 -4754.65955 -4714.75654 218.48465 338.05785 -45.75186 + Hartree 2981.07581 3184.64445 3164.06265 178.75735 101.84901 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.39623 -4738.74282 -4670.43701 198.83055 340.24398 -5.05443 + Hartree 2932.43672 3185.81534 3193.14734 140.63788 117.50224 -53.97028 + E(xc) -1793.61972 -1793.78936 -1793.83538 -0.04968 -0.20612 0.04639 + Local -3645.83159 -4179.75721 -4251.40474 -342.18181 -433.75145 59.41268 + n-local -417.41288 -413.37912 -411.07872 2.38890 15.98147 4.57463 + augment 214.33718 213.90893 213.94891 0.07003 -2.81548 -0.62681 + Kinetic 7177.43635 7169.49383 7172.60118 3.54145 -47.41274 -10.57980 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.72265 0.32240 9.71439 3.23732 -10.45810 -6.19761 + in kB 20.73076 0.57015 17.17929 5.72500 -18.49449 -10.96008 + external pressure = 12.83 kB 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--------------------------------------- +--------------------------------------- Iteration 4538( 3) --------------------------------------- +--------------------------------------- Iteration 4538( 4) --------------------------------------- +--------------------------------------- Iteration 4538( 5) --------------------------------------- +--------------------------------------- Iteration 4538( 6) --------------------------------------- +--------------------------------------- Iteration 4538( 7) --------------------------------------- +--------------------------------------- Iteration 4538( 8) --------------------------------------- +--------------------------------------- Iteration 4538( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.31453 -4723.28051 -4655.23526 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Iteration 4540( 7) --------------------------------------- +--------------------------------------- Iteration 4540( 8) --------------------------------------- +--------------------------------------- Iteration 4540( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5111.59147 -4687.17579 -4632.09232 256.31304 309.72730 32.18404 + Hartree 2891.05226 3204.54228 3208.08806 135.53077 126.62265 -67.12877 + E(xc) -1793.66581 -1793.95579 -1793.98764 -0.22552 -0.08230 -0.08824 + Local -3510.15128 -4247.62029 -4301.53793 -385.79023 -417.96829 43.08175 + n-local -422.16460 -412.06155 -410.39385 8.09812 12.37704 8.59451 + augment 214.98576 213.88809 213.89020 -0.56387 -2.40230 -1.14771 + Kinetic 7183.74473 7168.27707 7169.60835 -4.18087 -42.59951 -17.65347 + Fock 0.00000 0.00000 0.00000 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Iteration 4543( 4) --------------------------------------- +--------------------------------------- Iteration 4543( 5) --------------------------------------- +--------------------------------------- Iteration 4543( 6) --------------------------------------- +--------------------------------------- Iteration 4543( 7) --------------------------------------- +--------------------------------------- Iteration 4543( 8) --------------------------------------- +--------------------------------------- Iteration 4543( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.66388 -4642.34707 -4626.01029 339.70044 265.72258 35.72385 + Hartree 2886.46225 3218.22314 3196.29598 161.05806 121.46779 -84.67735 + E(xc) -1793.87958 -1794.26592 -1794.27593 -0.35182 0.01762 -0.17550 + Local 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Iteration 4544( 6) --------------------------------------- +--------------------------------------- Iteration 4544( 7) --------------------------------------- +--------------------------------------- Iteration 4544( 8) --------------------------------------- +--------------------------------------- Iteration 4544( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5165.62372 -4635.06237 -4631.98346 361.96498 252.99180 26.93897 + Hartree 2894.19671 3218.70819 3188.50280 171.39405 118.36822 -87.58588 + E(xc) -1794.09094 -1794.46318 -1794.48539 -0.36768 0.04921 -0.16532 + Local -3466.92305 -4308.87967 -4279.31260 -518.08886 -360.27700 71.74177 + n-local -427.33333 -410.00067 -409.85789 13.58436 8.28191 10.41890 + augment 215.94245 213.80870 214.02437 -1.27666 -1.91955 -1.31126 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.54943070 eV + + energy without entropy= -554.54943070 energy(sigma->0) = -554.54943070 +--------------------------------------- Iteration 4545( 1) --------------------------------------- +--------------------------------------- Iteration 4545( 2) --------------------------------------- +--------------------------------------- Iteration 4545( 3) --------------------------------------- +--------------------------------------- Iteration 4545( 4) --------------------------------------- +--------------------------------------- Iteration 4545( 5) --------------------------------------- +--------------------------------------- Iteration 4545( 6) --------------------------------------- +--------------------------------------- Iteration 4545( 7) --------------------------------------- +--------------------------------------- Iteration 4545( 8) --------------------------------------- +--------------------------------------- Iteration 4545( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.94143 -4632.82281 -4641.28902 378.20369 243.72933 14.46044 + Hartree 2904.86165 3216.79473 3179.88598 180.74089 115.70314 -88.54473 + E(xc) -1794.35549 -1794.67998 -1794.73495 -0.36540 0.07442 -0.13699 + Local -3487.18929 -4308.27979 -4261.47485 -543.04921 -349.77500 83.44772 + n-local -426.83431 -409.53416 -409.24449 13.81828 7.52833 9.49782 + augment 216.02755 213.73207 214.02297 -1.34040 -1.85258 -1.19791 + Kinetic 7198.06954 7164.54620 7168.50031 -14.62375 -34.15123 -18.53608 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 10.41102 6.52907 12.43877 13.38411 -18.74359 -1.00973 + in kB 18.41123 11.54625 21.99717 23.66895 -33.14686 -1.78565 + external pressure = 17.32 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 0.135685 0.449642 0.633943 + 4.72279 4.86507 3.07307 -1.288405 -2.678613 0.625086 + 0.06875 0.01437 6.75695 -1.120803 -0.181533 0.730152 + -0.31472 1.71922 2.83477 0.006458 -0.431016 -0.355871 + 2.71341 2.51900 9.52823 0.331218 0.632045 2.705562 + -3.62271 8.15730 9.47374 1.664751 -0.561757 -0.936128 + 7.44191 0.36225 4.72368 0.702594 0.880067 2.027957 + 3.01145 4.02949 5.30007 2.052894 -1.847912 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+--------------------------------------- Iteration 4546( 1) --------------------------------------- +--------------------------------------- Iteration 4546( 2) --------------------------------------- +--------------------------------------- Iteration 4546( 3) --------------------------------------- +--------------------------------------- Iteration 4546( 4) --------------------------------------- +--------------------------------------- Iteration 4546( 5) --------------------------------------- +--------------------------------------- Iteration 4546( 6) --------------------------------------- +--------------------------------------- Iteration 4546( 7) --------------------------------------- +--------------------------------------- Iteration 4546( 8) --------------------------------------- +--------------------------------------- Iteration 4546( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4547( 3) --------------------------------------- +--------------------------------------- Iteration 4547( 4) --------------------------------------- +--------------------------------------- Iteration 4547( 5) --------------------------------------- +--------------------------------------- Iteration 4547( 6) --------------------------------------- +--------------------------------------- Iteration 4547( 7) --------------------------------------- +--------------------------------------- Iteration 4547( 8) --------------------------------------- +--------------------------------------- Iteration 4547( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5121.65020 -4642.69695 -4668.72389 389.09332 240.88702 -13.63124 + Hartree 2927.50587 3205.22922 3163.09079 192.90677 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--------------------------------------- +--------------------------------------- Iteration 4548( 6) --------------------------------------- +--------------------------------------- Iteration 4548( 7) --------------------------------------- +--------------------------------------- Iteration 4548( 8) --------------------------------------- +--------------------------------------- Iteration 4548( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5100.33788 -4652.89164 -4685.89265 384.00468 247.86925 -25.35615 + Hartree 2936.06337 3195.49742 3156.46406 194.92120 115.26555 -82.38464 + E(xc) -1794.98219 -1795.01424 -1795.13703 -0.29154 0.05403 -0.03620 + Local -3574.00232 -4265.32830 -4196.60881 -565.36617 -353.84695 110.00591 + n-local -423.26555 -410.44634 -409.99514 12.39089 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--------------------------------------- +--------------------------------------- Iteration 4551( 3) --------------------------------------- +--------------------------------------- Iteration 4551( 4) --------------------------------------- +--------------------------------------- Iteration 4551( 5) --------------------------------------- +--------------------------------------- Iteration 4551( 6) --------------------------------------- +--------------------------------------- Iteration 4551( 7) --------------------------------------- +--------------------------------------- Iteration 4551( 8) --------------------------------------- +--------------------------------------- Iteration 4551( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5051.98191 -4683.80835 -4731.02399 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--------------------------------------- +--------------------------------------- Iteration 4553( 8) --------------------------------------- +--------------------------------------- Iteration 4553( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.14096 -4693.66632 -4736.29139 298.71275 323.51554 -43.21840 + Hartree 2945.01845 3140.41907 3154.56800 180.65470 138.18983 -63.92570 + E(xc) -1795.27426 -1795.24798 -1794.88365 -0.16691 -0.04215 0.03204 + Local -3633.61015 -4165.43195 -4153.49071 -476.25603 -444.42816 102.88901 + n-local -418.13567 -407.36168 -414.37061 7.18199 11.68830 2.42941 + augment 215.63724 213.25351 214.06923 -0.47297 -2.21999 -0.12919 + Kinetic 7203.48257 7159.94961 7174.91303 -2.03005 -36.83981 -3.46823 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4555( 3) --------------------------------------- +--------------------------------------- Iteration 4555( 4) --------------------------------------- +--------------------------------------- Iteration 4555( 5) --------------------------------------- +--------------------------------------- Iteration 4555( 6) --------------------------------------- +--------------------------------------- Iteration 4555( 7) --------------------------------------- +--------------------------------------- Iteration 4555( 8) --------------------------------------- +--------------------------------------- Iteration 4555( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5058.00813 -4701.19172 -4718.78369 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--------------------------------------- +--------------------------------------- Iteration 4559( 2) --------------------------------------- +--------------------------------------- Iteration 4559( 3) --------------------------------------- +--------------------------------------- Iteration 4559( 4) --------------------------------------- +--------------------------------------- Iteration 4559( 5) --------------------------------------- +--------------------------------------- Iteration 4559( 6) --------------------------------------- +--------------------------------------- Iteration 4559( 7) --------------------------------------- +--------------------------------------- Iteration 4559( 8) --------------------------------------- +--------------------------------------- Iteration 4559( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4560( 3) --------------------------------------- +--------------------------------------- Iteration 4560( 4) --------------------------------------- +--------------------------------------- Iteration 4560( 5) --------------------------------------- +--------------------------------------- Iteration 4560( 6) --------------------------------------- +--------------------------------------- Iteration 4560( 7) --------------------------------------- +--------------------------------------- Iteration 4560( 8) --------------------------------------- +--------------------------------------- Iteration 4560( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5064.64319 -4702.39510 -4671.84942 242.90302 269.19210 33.41795 + Hartree 3002.98577 3169.71593 3100.45774 162.18554 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--------------------------------------- +--------------------------------------- Iteration 4562( 8) --------------------------------------- +--------------------------------------- Iteration 4562( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.88949 -4679.99736 -4691.85767 258.72121 207.07054 94.97300 + Hartree 3032.80430 3189.44303 3079.66145 158.43787 87.33730 12.06562 + E(xc) -1796.19799 -1796.77827 -1796.96736 -0.21950 0.07237 0.14917 + Local -3739.59733 -4235.02126 -4106.17361 -417.42779 -281.98904 -104.10042 + n-local -426.68473 -406.14397 -399.64204 6.20373 6.53571 4.92311 + augment 216.12064 213.29398 213.09889 -0.00109 -1.67106 -0.77800 + Kinetic 7215.78962 7168.41211 7175.34397 6.70579 -30.35187 -13.60841 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.31982 -4666.14642 -4711.80958 267.74558 179.67791 129.47075 + Hartree 3043.36537 3196.24681 3073.46078 157.14847 79.97748 24.87210 + E(xc) -1796.39099 -1796.98091 -1797.11886 -0.23935 0.11709 0.11193 + Local -3766.04486 -4254.92592 -4081.41633 -423.91755 -250.03980 -149.02015 + n-local -426.44224 -405.78359 -400.86767 6.85952 5.12908 6.53964 + augment 216.18655 213.34791 213.28680 -0.07343 -1.49318 -0.97863 + Kinetic 7216.00197 7168.88310 7176.89738 5.69671 -27.81860 -16.01055 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.12879 11.41380 29.20533 13.21996 -14.45001 -5.01490 + in kB 37.36492 20.18458 51.64777 23.37866 -25.55392 -8.86853 + external pressure = 36.40 kB 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--------------------------------------- +--------------------------------------- Iteration 4564( 3) --------------------------------------- +--------------------------------------- Iteration 4564( 4) --------------------------------------- +--------------------------------------- Iteration 4564( 5) --------------------------------------- +--------------------------------------- Iteration 4564( 6) --------------------------------------- +--------------------------------------- Iteration 4564( 7) --------------------------------------- +--------------------------------------- Iteration 4564( 8) --------------------------------------- +--------------------------------------- Iteration 4564( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.82570 -4652.85596 -4736.13804 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Iteration 4566( 7) --------------------------------------- +--------------------------------------- Iteration 4566( 8) --------------------------------------- +--------------------------------------- Iteration 4566( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4959.57843 -4634.16463 -4788.82038 290.35397 133.99705 219.48593 + Hartree 3060.57923 3204.24470 3068.44527 155.58943 67.88170 57.29068 + E(xc) -1796.79574 -1797.32059 -1797.11397 -0.25849 0.11212 -0.00713 + Local -3840.40534 -4291.80217 -4008.05825 -442.17250 -196.92343 -264.99328 + n-local -423.82350 -404.73248 -408.43895 8.05780 3.41626 11.14203 + augment 216.19413 213.51292 214.13420 -0.30291 -1.10605 -1.47810 + Kinetic 7212.75179 7169.35924 7182.27288 2.01766 -21.23580 -21.74244 + Fock 0.00000 0.00000 0.00000 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TOTEN = -555.24847550 eV + + energy without entropy= -555.24847550 energy(sigma->0) = -555.24847550 +--------------------------------------- Iteration 4567( 1) --------------------------------------- +--------------------------------------- Iteration 4567( 2) --------------------------------------- +--------------------------------------- Iteration 4567( 3) --------------------------------------- +--------------------------------------- Iteration 4567( 4) --------------------------------------- +--------------------------------------- Iteration 4567( 5) --------------------------------------- +--------------------------------------- Iteration 4567( 6) --------------------------------------- +--------------------------------------- Iteration 4567( 7) --------------------------------------- +--------------------------------------- Iteration 4567( 8) --------------------------------------- +--------------------------------------- Iteration 4567( 9) --------------------------------------- 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Iteration 4568( 2) --------------------------------------- +--------------------------------------- Iteration 4568( 3) --------------------------------------- +--------------------------------------- Iteration 4568( 4) --------------------------------------- +--------------------------------------- Iteration 4568( 5) --------------------------------------- +--------------------------------------- Iteration 4568( 6) --------------------------------------- +--------------------------------------- Iteration 4568( 7) --------------------------------------- +--------------------------------------- Iteration 4568( 8) --------------------------------------- +--------------------------------------- Iteration 4568( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4906.16877 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Iteration 4570( 6) --------------------------------------- +--------------------------------------- Iteration 4570( 7) --------------------------------------- +--------------------------------------- Iteration 4570( 8) --------------------------------------- +--------------------------------------- Iteration 4570( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4856.40701 -4636.53172 -4867.32686 294.82337 143.95952 246.26749 + Hartree 3088.59229 3211.06972 3058.83675 149.56854 59.64645 80.16642 + E(xc) -1797.12546 -1797.31262 -1796.93093 -0.35540 -0.07313 0.08470 + Local -3961.90774 -4296.49759 -3928.20145 -437.61229 -195.88115 -314.86149 + n-local -417.32125 -405.92660 -414.91868 10.18657 5.66900 10.31051 + augment 215.73078 213.70776 214.88988 -0.54707 -1.03369 -1.51496 + 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THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.49814631 eV + + energy without entropy= -554.49814631 energy(sigma->0) = -554.49814631 +--------------------------------------- Iteration 4571( 1) --------------------------------------- +--------------------------------------- Iteration 4571( 2) --------------------------------------- +--------------------------------------- Iteration 4571( 3) --------------------------------------- +--------------------------------------- Iteration 4571( 4) --------------------------------------- +--------------------------------------- Iteration 4571( 5) --------------------------------------- +--------------------------------------- Iteration 4571( 6) --------------------------------------- +--------------------------------------- Iteration 4571( 7) --------------------------------------- +--------------------------------------- Iteration 4571( 8) --------------------------------------- +--------------------------------------- Iteration 4571( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4839.26164 -4639.35335 -4877.29697 286.00773 151.34963 236.21414 + Hartree 3097.14336 3215.06593 3052.07804 146.49108 56.53920 81.31419 + E(xc) -1797.01950 -1797.14491 -1796.78593 -0.36390 -0.11831 0.14760 + Local -3986.20146 -4298.28803 -3911.98300 -425.79181 -198.67071 -307.38113 + n-local -416.53901 -407.10841 -415.65753 10.10310 6.47103 9.07886 + augment 215.64278 213.78154 214.99382 -0.55099 -1.08740 -1.43009 + Kinetic 7203.72004 7170.43933 7189.76676 -1.56142 -19.60143 -23.30134 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 34.25738 14.16491 11.88801 14.33379 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Iteration 4572( 1) --------------------------------------- +--------------------------------------- Iteration 4572( 2) --------------------------------------- +--------------------------------------- Iteration 4572( 3) --------------------------------------- +--------------------------------------- Iteration 4572( 4) --------------------------------------- +--------------------------------------- Iteration 4572( 5) --------------------------------------- +--------------------------------------- Iteration 4572( 6) --------------------------------------- +--------------------------------------- Iteration 4572( 7) --------------------------------------- +--------------------------------------- Iteration 4572( 8) --------------------------------------- +--------------------------------------- Iteration 4572( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4574( 5) --------------------------------------- +--------------------------------------- Iteration 4574( 6) --------------------------------------- +--------------------------------------- Iteration 4574( 7) --------------------------------------- +--------------------------------------- Iteration 4574( 8) --------------------------------------- +--------------------------------------- Iteration 4574( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4834.36364 -4631.61221 -4880.53466 232.53188 167.41291 188.59933 + Hartree 3117.27034 3232.51232 3027.90392 134.96931 46.66659 74.81424 + E(xc) -1796.35795 -1796.53699 -1796.37607 -0.26005 -0.21132 0.31612 + Local -4012.00537 -4325.11625 -3881.63270 -364.67153 -201.17424 -258.06559 + n-local -418.97367 -409.05227 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--------------------------------------- +--------------------------------------- Iteration 4575( 8) --------------------------------------- +--------------------------------------- Iteration 4575( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4847.39515 -4621.23751 -4875.63634 209.90299 169.62784 173.15485 + Hartree 3120.13109 3237.78375 3022.44106 130.52122 45.79702 71.20852 + E(xc) -1796.13865 -1796.43288 -1796.30823 -0.20776 -0.21676 0.35295 + Local -4003.51710 -4340.41965 -3879.62362 -339.56456 -202.14451 -240.45952 + n-local -420.48855 -408.46314 -412.80682 5.45732 9.16656 3.82685 + augment 215.62160 213.83576 214.89990 -0.22322 -1.33938 -0.98523 + Kinetic 7199.46163 7168.47191 7186.83817 1.25881 -22.24988 -19.47065 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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= -554.33124253 eV + + energy without entropy= -554.33124253 energy(sigma->0) = -554.33124253 +--------------------------------------- Iteration 4576( 1) --------------------------------------- +--------------------------------------- Iteration 4576( 2) --------------------------------------- +--------------------------------------- Iteration 4576( 3) --------------------------------------- +--------------------------------------- Iteration 4576( 4) --------------------------------------- +--------------------------------------- Iteration 4576( 5) --------------------------------------- +--------------------------------------- Iteration 4576( 6) --------------------------------------- +--------------------------------------- Iteration 4576( 7) --------------------------------------- +--------------------------------------- Iteration 4576( 8) --------------------------------------- +--------------------------------------- Iteration 4576( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4865.76369 -4607.75245 -4870.00886 187.86801 171.21037 160.39279 + Hartree 3120.03467 3241.43622 3019.61391 125.88063 47.81292 67.63774 + E(xc) -1795.93270 -1796.37281 -1796.24746 -0.16703 -0.20512 0.37821 + Local -3987.08605 -4356.63962 -3881.26627 -314.75421 -205.97076 -225.38060 + n-local -422.02739 -407.02405 -411.74307 4.02421 8.95482 3.07245 + augment 215.68262 213.72528 214.77102 -0.10157 -1.35344 -0.88554 + Kinetic 7199.77608 7167.72364 7185.79918 2.66409 -22.50302 -18.31300 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.45636 11.86903 17.69126 5.41413 -2.05423 -13.09796 + in kB 37.94420 20.98962 31.28586 9.57454 -3.63278 -23.16291 + external pressure = 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4577( 2) --------------------------------------- +--------------------------------------- Iteration 4577( 3) --------------------------------------- +--------------------------------------- Iteration 4577( 4) --------------------------------------- +--------------------------------------- Iteration 4577( 5) --------------------------------------- +--------------------------------------- Iteration 4577( 6) --------------------------------------- +--------------------------------------- Iteration 4577( 7) --------------------------------------- +--------------------------------------- Iteration 4577( 8) --------------------------------------- +--------------------------------------- Iteration 4577( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4887.65143 -4592.66609 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Iteration 4579( 7) --------------------------------------- +--------------------------------------- Iteration 4579( 8) --------------------------------------- +--------------------------------------- Iteration 4579( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.29677 -4563.40501 -4860.10340 142.94930 185.85121 143.41388 + Hartree 3101.41241 3241.92359 3024.09314 115.72735 75.86969 56.22038 + E(xc) -1795.25025 -1796.07049 -1795.80957 -0.16478 -0.11166 0.38223 + Local -3906.39852 -4397.38616 -3894.61982 -262.98075 -251.71592 -198.78318 + n-local -427.15843 -403.09037 -411.04536 2.24282 7.28116 2.59012 + augment 215.96185 213.30535 214.49362 0.16899 -1.24953 -0.74649 + Kinetic 7200.86059 7162.87671 7182.59582 7.07816 -22.08753 -16.24252 + Fock 0.00000 0.00000 0.00000 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.14941874 eV + + energy without entropy= -555.14941874 energy(sigma->0) = -555.14941874 +--------------------------------------- Iteration 4584( 1) --------------------------------------- +--------------------------------------- Iteration 4584( 2) --------------------------------------- +--------------------------------------- Iteration 4584( 3) --------------------------------------- +--------------------------------------- Iteration 4584( 4) --------------------------------------- +--------------------------------------- Iteration 4584( 5) --------------------------------------- +--------------------------------------- Iteration 4584( 6) --------------------------------------- +--------------------------------------- Iteration 4584( 7) --------------------------------------- +--------------------------------------- Iteration 4584( 8) --------------------------------------- +--------------------------------------- Iteration 4584( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4966.83027 -4554.39218 -4862.12532 183.71258 246.83193 160.41393 + Hartree 3065.90834 3241.30431 3037.63445 141.31212 148.86122 21.98088 + E(xc) -1794.55906 -1795.22753 -1794.87409 -0.25651 0.01160 0.11450 + Local -3836.16429 -4404.90746 -3908.50137 -328.06872 -389.82645 -175.48781 + n-local -426.40689 -402.88268 -413.66399 3.31347 5.19216 7.78174 + augment 215.74667 212.98446 214.37118 0.18731 -1.12954 -1.08746 + Kinetic 7197.41225 7157.66387 7180.21181 7.44303 -21.13077 -18.21991 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4586( 2) --------------------------------------- +--------------------------------------- Iteration 4586( 3) --------------------------------------- +--------------------------------------- Iteration 4586( 4) --------------------------------------- +--------------------------------------- Iteration 4586( 5) --------------------------------------- +--------------------------------------- Iteration 4586( 6) --------------------------------------- +--------------------------------------- Iteration 4586( 7) --------------------------------------- +--------------------------------------- Iteration 4586( 8) --------------------------------------- +--------------------------------------- Iteration 4586( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4927.78839 -4598.19058 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--------------------------------------- +--------------------------------------- Iteration 4587( 5) --------------------------------------- +--------------------------------------- Iteration 4587( 6) --------------------------------------- +--------------------------------------- Iteration 4587( 7) --------------------------------------- +--------------------------------------- Iteration 4587( 8) --------------------------------------- +--------------------------------------- Iteration 4587( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.73478 -4626.81932 -4851.87617 261.92915 253.45332 153.95955 + Hartree 3081.57520 3237.62988 3031.15983 164.52203 161.12669 3.73537 + E(xc) -1794.71694 -1794.81064 -1794.91774 -0.41999 0.11271 0.01149 + Local -3911.90162 -4336.13352 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Iteration 4588( 6) --------------------------------------- +--------------------------------------- Iteration 4588( 7) --------------------------------------- +--------------------------------------- Iteration 4588( 8) --------------------------------------- +--------------------------------------- Iteration 4588( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4872.85400 -4654.85274 -4847.31259 288.58865 253.44089 143.96997 + Hartree 3092.74815 3235.00496 3026.78559 169.99999 160.47453 -1.69049 + E(xc) -1794.83938 -1794.73169 -1795.04024 -0.49673 0.13018 0.02705 + Local -3948.96292 -4308.29582 -3909.73050 -451.61435 -409.52857 -134.20217 + n-local -419.06375 -412.46493 -410.02330 10.10101 4.03991 8.88667 + augment 215.05249 213.50650 214.29199 -0.46049 -1.23710 -1.00321 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.24910997 eV + + energy without entropy= -554.24910997 energy(sigma->0) = -554.24910997 +--------------------------------------- Iteration 4589( 1) --------------------------------------- +--------------------------------------- Iteration 4589( 2) --------------------------------------- +--------------------------------------- Iteration 4589( 3) --------------------------------------- +--------------------------------------- Iteration 4589( 4) --------------------------------------- +--------------------------------------- Iteration 4589( 5) --------------------------------------- +--------------------------------------- Iteration 4589( 6) --------------------------------------- +--------------------------------------- Iteration 4589( 7) --------------------------------------- +--------------------------------------- Iteration 4589( 8) --------------------------------------- +--------------------------------------- Iteration 4589( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4847.50157 -4678.53079 -4843.16155 311.68201 255.40090 130.91227 + Hartree 3105.10303 3232.47229 3022.25964 174.64846 159.27208 -7.60858 + E(xc) -1794.97448 -1794.70418 -1795.19320 -0.56080 0.13738 0.05637 + Local -3985.08968 -4284.45665 -3908.35044 -476.75521 -409.78366 -116.27167 + n-local -417.60928 -414.56077 -408.56579 11.84523 4.21332 8.03555 + augment 214.94321 213.65291 214.29715 -0.64870 -1.30581 -0.89973 + Kinetic 7190.67758 7164.39183 7182.38783 -2.74463 -24.41021 -15.43258 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.32162 -4.96254 20.44646 17.46637 -16.47601 -1.20838 + in kB 39.47438 -8.77594 36.15827 30.88816 -29.13677 -2.13694 + external pressure = 22.29 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -0.233352 -1.066682 1.897221 + 4.49642 4.98274 3.11061 1.716807 -0.190776 -3.574100 + -4.81213 8.49390 6.91145 -1.688286 -1.493113 0.397069 + -0.25743 1.57629 2.76526 -2.688322 1.231502 -2.028673 + 2.53249 2.56478 9.63361 -2.205814 -0.780639 -0.239636 + -3.40090 8.09021 9.45530 0.264534 0.023366 0.798312 + 7.52454 0.27155 4.82339 -0.843384 0.082846 1.199530 + 2.94452 4.09257 5.21912 1.744059 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5.45975 10.61719 -0.644308 -0.533219 -0.428485 + -2.24363 4.38473 8.50741 -0.967950 -2.489401 0.460935 + 5.60198 1.64785 3.26926 0.509840 1.221729 -1.342105 + 7.63661 0.17713 10.26430 -0.805518 -0.468544 -0.096835 + 6.06685 0.83557 5.42805 1.598656 -0.749296 1.039215 + 1.65716 3.51590 10.69873 0.850329 0.488558 0.737977 + 4.76333 5.14450 8.36182 0.976290 0.340091 -0.517559 + 0.61963 8.33199 8.66661 0.934740 -0.776942 -0.349421 + 1.51327 3.37336 5.41889 -0.304586 0.342487 -0.220050 + 4.25077 1.39254 1.10939 -0.263035 -0.608087 -0.662327 + ----------------------------------------------------------------------------------- + total drift: 0.276622 0.116764 0.217371 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.00135610 eV + + energy without entropy= -554.00135610 energy(sigma->0) = -554.00135610 +--------------------------------------- Iteration 4590( 1) --------------------------------------- +--------------------------------------- Iteration 4590( 2) --------------------------------------- +--------------------------------------- Iteration 4590( 3) --------------------------------------- +--------------------------------------- Iteration 4590( 4) --------------------------------------- +--------------------------------------- Iteration 4590( 5) --------------------------------------- +--------------------------------------- Iteration 4590( 6) --------------------------------------- +--------------------------------------- Iteration 4590( 7) --------------------------------------- +--------------------------------------- Iteration 4590( 8) --------------------------------------- +--------------------------------------- Iteration 4590( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4827.72959 -4694.95905 -4840.14716 328.91147 260.86906 116.02948 + Hartree 3117.11710 3230.18654 3018.27829 178.87543 158.48081 -14.33091 + E(xc) -1795.08680 -1794.71483 -1795.33237 -0.59505 0.13278 0.08620 + Local -4015.87631 -4267.31990 -3906.64338 -496.43947 -413.53372 -95.78562 + n-local -417.07493 -416.14727 -407.71642 12.97232 4.56605 7.25139 + augment 214.89506 213.76646 214.33119 -0.79520 -1.38808 -0.78919 + Kinetic 7190.04154 7165.52367 7183.29656 -4.68746 -25.57163 -14.03021 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 23.05889 -6.89156 22.83953 18.24205 -16.44472 -1.56886 + in kB 40.77819 -12.18729 40.39026 32.25991 -29.08145 -2.77444 + external pressure = 22.99 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice 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0.85390 5.42129 2.117617 -1.115811 1.276593 + 1.63996 3.51492 10.70073 1.252744 0.517632 0.662415 + 4.76362 5.12977 8.38146 0.752230 1.000471 -1.692072 + 0.62247 8.31736 8.66032 0.850893 -0.614706 -0.365770 + 1.51173 3.38668 5.42826 -0.542195 0.302915 -0.304819 + 4.26034 1.40183 1.11382 -0.610013 -1.152473 -0.792353 + ----------------------------------------------------------------------------------- + total drift: 0.137975 0.300018 -0.007181 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -553.84953452 eV + + energy without entropy= -553.84953452 energy(sigma->0) = -553.84953452 +--------------------------------------- Iteration 4591( 1) --------------------------------------- +--------------------------------------- Iteration 4591( 2) --------------------------------------- +--------------------------------------- Iteration 4591( 3) --------------------------------------- +--------------------------------------- Iteration 4591( 4) --------------------------------------- +--------------------------------------- Iteration 4591( 5) --------------------------------------- +--------------------------------------- Iteration 4591( 6) --------------------------------------- +--------------------------------------- Iteration 4591( 7) --------------------------------------- +--------------------------------------- Iteration 4591( 8) --------------------------------------- +--------------------------------------- Iteration 4591( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4815.60427 -4702.27130 -4838.97103 338.89237 270.48472 100.61581 + Hartree 3127.32874 3228.24754 3015.42169 183.07729 158.60969 -21.80172 + E(xc) -1795.15299 -1794.75267 -1795.42406 -0.58917 0.11537 0.10543 + Local -4037.87269 -4258.61894 -3904.69623 -509.96786 -421.92230 -73.88989 + n-local -417.17821 -416.92136 -407.46869 13.28447 5.31365 6.59407 + augment 214.90852 213.84215 214.40653 -0.87998 -1.48387 -0.68166 + Kinetic 7189.66665 7166.09494 7184.10526 -6.16210 -26.85934 -12.45642 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 22.86854 -7.60681 24.14628 17.65501 -15.74208 -1.51438 + in kB 40.44155 -13.45217 42.70117 31.22177 -27.83888 -2.67809 + external pressure = 23.23 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 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--------------------------------------- +--------------------------------------- Iteration 4595( 2) --------------------------------------- +--------------------------------------- Iteration 4595( 3) --------------------------------------- +--------------------------------------- Iteration 4595( 4) --------------------------------------- +--------------------------------------- Iteration 4595( 5) --------------------------------------- +--------------------------------------- Iteration 4595( 6) --------------------------------------- +--------------------------------------- Iteration 4595( 7) --------------------------------------- +--------------------------------------- Iteration 4595( 8) --------------------------------------- +--------------------------------------- Iteration 4595( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4596( 3) --------------------------------------- +--------------------------------------- Iteration 4596( 4) --------------------------------------- +--------------------------------------- Iteration 4596( 5) --------------------------------------- +--------------------------------------- Iteration 4596( 6) --------------------------------------- +--------------------------------------- Iteration 4596( 7) --------------------------------------- +--------------------------------------- Iteration 4596( 8) --------------------------------------- +--------------------------------------- Iteration 4596( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4855.04170 -4629.08526 -4856.40835 313.82871 351.26875 39.00144 + Hartree 3135.81398 3223.37347 3020.44814 205.40437 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--------------------------------------- +--------------------------------------- Iteration 4597( 6) --------------------------------------- +--------------------------------------- Iteration 4597( 7) --------------------------------------- +--------------------------------------- Iteration 4597( 8) --------------------------------------- +--------------------------------------- Iteration 4597( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4871.24754 -4610.19130 -4863.13332 307.49133 363.94710 31.22598 + Hartree 3130.24479 3221.78586 3021.29259 207.82567 171.14508 -44.12173 + E(xc) -1795.52317 -1795.82059 -1795.88333 -0.20947 -0.06810 0.16242 + Local -3992.44260 -4334.37613 -3890.08811 -512.27357 -517.23026 10.95744 + n-local -421.34437 -406.00066 -409.83131 6.08690 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--------------------------------------- +--------------------------------------- Iteration 4598( 8) --------------------------------------- +--------------------------------------- Iteration 4598( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4886.11708 -4595.34241 -4870.81478 303.03657 371.95578 26.21025 + Hartree 3123.33198 3219.40472 3021.08368 208.47436 171.04168 -39.40727 + E(xc) -1795.53561 -1795.89763 -1795.89012 -0.19107 -0.07686 0.20774 + Local -3971.93656 -4345.57901 -3882.57032 -509.28968 -524.28102 9.65430 + n-local -421.93445 -404.80361 -410.35475 5.55112 11.80778 2.12336 + augment 215.17990 213.13269 214.54499 -0.32097 -2.12130 0.05442 + Kinetic 7196.03032 7163.51031 7188.64271 -1.77775 -35.15812 -1.77868 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4605( 3) --------------------------------------- +--------------------------------------- Iteration 4605( 4) --------------------------------------- +--------------------------------------- Iteration 4605( 5) --------------------------------------- +--------------------------------------- Iteration 4605( 6) --------------------------------------- +--------------------------------------- Iteration 4605( 7) --------------------------------------- +--------------------------------------- Iteration 4605( 8) --------------------------------------- +--------------------------------------- Iteration 4605( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4918.63426 -4607.53241 -4847.67857 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--------------------------------------- +--------------------------------------- Iteration 4607( 8) --------------------------------------- +--------------------------------------- Iteration 4607( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.64471 -4630.53583 -4809.39786 292.01954 181.79853 148.08222 + Hartree 3059.95594 3228.69033 3063.18964 168.81083 88.84299 23.13161 + E(xc) -1796.00356 -1795.96807 -1796.25289 -0.31427 0.15819 0.10332 + Local -3866.54719 -4322.52070 -3982.24259 -454.93777 -265.61282 -162.04004 + n-local -419.37568 -411.00260 -409.12710 7.94363 3.71832 7.40975 + augment 215.47008 213.76177 214.50519 -0.36726 -1.22384 -1.05911 + Kinetic 7197.67968 7166.26433 7186.71969 -0.41444 -25.27151 -16.36451 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4609( 3) --------------------------------------- +--------------------------------------- Iteration 4609( 4) --------------------------------------- +--------------------------------------- Iteration 4609( 5) --------------------------------------- +--------------------------------------- Iteration 4609( 6) --------------------------------------- +--------------------------------------- Iteration 4609( 7) --------------------------------------- +--------------------------------------- Iteration 4609( 8) --------------------------------------- +--------------------------------------- Iteration 4609( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4939.17043 -4641.80191 -4782.65799 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+--------------------------------------- Iteration 4610( 5) --------------------------------------- +--------------------------------------- Iteration 4610( 6) --------------------------------------- +--------------------------------------- Iteration 4610( 7) --------------------------------------- +--------------------------------------- Iteration 4610( 8) --------------------------------------- +--------------------------------------- Iteration 4610( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4943.55091 -4641.41924 -4775.32269 267.94726 159.75252 175.78728 + Hartree 3039.56696 3230.00435 3095.01326 154.29042 88.08893 13.88823 + E(xc) -1795.96935 -1795.96030 -1796.21628 -0.27156 0.09034 -0.06288 + Local -3828.07668 -4314.01029 -4049.31530 -417.30895 -244.93469 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+--------------------------------------- Iteration 4611( 7) --------------------------------------- +--------------------------------------- Iteration 4611( 8) --------------------------------------- +--------------------------------------- Iteration 4611( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.53530 -4637.17715 -4771.11260 256.14850 168.80993 169.22278 + Hartree 3035.19633 3230.03732 3102.97413 149.51067 93.35298 7.52403 + E(xc) -1796.04269 -1796.07778 -1796.25234 -0.24041 0.04632 -0.07970 + Local -3817.69724 -4318.07534 -4062.43823 -401.57416 -258.79102 -162.65161 + n-local -420.04731 -411.39336 -410.95122 6.54229 3.99304 11.70246 + augment 215.64405 214.02922 214.66051 -0.33317 -1.01962 -1.42993 + Kinetic 7196.88469 7168.02772 7186.53648 -0.86507 -21.13257 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4613( 1) --------------------------------------- +--------------------------------------- Iteration 4613( 2) --------------------------------------- +--------------------------------------- Iteration 4613( 3) --------------------------------------- +--------------------------------------- Iteration 4613( 4) --------------------------------------- +--------------------------------------- Iteration 4613( 5) --------------------------------------- +--------------------------------------- Iteration 4613( 6) --------------------------------------- +--------------------------------------- Iteration 4613( 7) --------------------------------------- +--------------------------------------- Iteration 4613( 8) --------------------------------------- +--------------------------------------- Iteration 4613( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4615( 5) --------------------------------------- +--------------------------------------- Iteration 4615( 6) --------------------------------------- +--------------------------------------- Iteration 4615( 7) --------------------------------------- +--------------------------------------- Iteration 4615( 8) --------------------------------------- +--------------------------------------- Iteration 4615( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4992.66454 -4599.28055 -4760.93614 215.90354 250.85815 79.39933 + Hartree 3016.67875 3231.50181 3120.06741 133.86690 118.14823 -20.86524 + E(xc) -1796.04687 -1796.44539 -1796.26634 -0.22253 -0.17845 0.09431 + Local -3755.91680 -4354.50259 -4091.75246 -348.81289 -358.30187 -53.17222 + n-local -423.10242 -407.29919 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--------------------------------------- +--------------------------------------- Iteration 4616( 8) --------------------------------------- +--------------------------------------- Iteration 4616( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5006.88290 -4590.14789 -4756.54931 209.02989 271.56565 51.25347 + Hartree 3010.44495 3233.47649 3122.05952 130.37616 121.14083 -28.10439 + E(xc) -1795.95763 -1796.45282 -1796.22707 -0.25115 -0.23418 0.14615 + Local -3736.80140 -4364.68376 -4097.94649 -339.04092 -379.34996 -20.15035 + n-local -424.21006 -406.54197 -412.67687 5.50410 10.80395 5.15441 + augment 215.96191 213.89338 214.70932 -0.00565 -1.55379 -0.71387 + Kinetic 7199.66419 7166.91992 7185.69124 5.77209 -26.18031 -11.51505 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.93830963 eV + + energy without entropy= -554.93830963 energy(sigma->0) = -554.93830963 +--------------------------------------- Iteration 4617( 1) --------------------------------------- +--------------------------------------- Iteration 4617( 2) --------------------------------------- +--------------------------------------- Iteration 4617( 3) --------------------------------------- +--------------------------------------- Iteration 4617( 4) --------------------------------------- +--------------------------------------- Iteration 4617( 5) --------------------------------------- +--------------------------------------- Iteration 4617( 6) --------------------------------------- +--------------------------------------- Iteration 4617( 7) --------------------------------------- +--------------------------------------- Iteration 4617( 8) --------------------------------------- +--------------------------------------- Iteration 4617( 9) --------------------------------------- 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Iteration 4618( 2) --------------------------------------- +--------------------------------------- Iteration 4618( 3) --------------------------------------- +--------------------------------------- Iteration 4618( 4) --------------------------------------- +--------------------------------------- Iteration 4618( 5) --------------------------------------- +--------------------------------------- Iteration 4618( 6) --------------------------------------- +--------------------------------------- Iteration 4618( 7) --------------------------------------- +--------------------------------------- Iteration 4618( 8) --------------------------------------- +--------------------------------------- Iteration 4618( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.98621 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--------------------------------------- +--------------------------------------- Iteration 4619( 5) --------------------------------------- +--------------------------------------- Iteration 4619( 6) --------------------------------------- +--------------------------------------- Iteration 4619( 7) --------------------------------------- +--------------------------------------- Iteration 4619( 8) --------------------------------------- +--------------------------------------- Iteration 4619( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5028.51038 -4576.26337 -4745.17580 184.36220 298.48189 -13.33110 + Hartree 2991.75917 3246.58286 3125.87482 118.35444 118.86761 -47.60342 + E(xc) -1795.99061 -1796.46312 -1796.30278 -0.32770 -0.27507 0.25684 + Local -3699.05442 -4390.94610 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Iteration 4620( 6) --------------------------------------- +--------------------------------------- Iteration 4620( 7) --------------------------------------- +--------------------------------------- Iteration 4620( 8) --------------------------------------- +--------------------------------------- Iteration 4620( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.77560 -4576.29058 -4744.59152 173.75196 293.14901 -22.70136 + Hartree 2987.11841 3251.89249 3126.26129 114.10407 115.43176 -51.94618 + E(xc) -1796.06146 -1796.41832 -1796.34310 -0.33711 -0.23381 0.27486 + Local -3696.15156 -4396.79036 -4113.12833 -290.85270 -389.44175 73.11807 + n-local -422.02342 -406.99209 -409.95256 5.65786 12.39298 1.03832 + augment 215.72026 213.55565 214.39410 0.19587 -1.96818 -0.21673 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.78523054 eV + + energy without entropy= -554.78523054 energy(sigma->0) = -554.78523054 +--------------------------------------- Iteration 4621( 1) --------------------------------------- +--------------------------------------- Iteration 4621( 2) --------------------------------------- +--------------------------------------- Iteration 4621( 3) --------------------------------------- +--------------------------------------- Iteration 4621( 4) --------------------------------------- +--------------------------------------- Iteration 4621( 5) --------------------------------------- +--------------------------------------- Iteration 4621( 6) --------------------------------------- +--------------------------------------- Iteration 4621( 7) --------------------------------------- +--------------------------------------- Iteration 4621( 8) --------------------------------------- +--------------------------------------- Iteration 4621( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.30466 -4577.07117 -4746.59231 163.43308 281.54645 -24.00944 + Hartree 2983.86707 3256.45308 3126.02779 110.32438 111.32524 -54.51781 + E(xc) -1796.09751 -1796.33270 -1796.34257 -0.34044 -0.17085 0.27277 + Local -3697.18720 -4401.09895 -4110.99873 -277.65542 -374.20278 77.33160 + n-local -420.91614 -407.94094 -409.50230 5.47574 11.47117 1.03971 + augment 215.61941 213.50186 214.32917 0.22442 -1.97370 -0.19296 + Kinetic 7202.12845 7165.54948 7185.65662 11.00413 -32.78108 -5.00755 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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4625( 7) --------------------------------------- +--------------------------------------- Iteration 4625( 8) --------------------------------------- +--------------------------------------- Iteration 4625( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.44952 -4559.50281 -4782.65065 157.78584 210.05637 37.68504 + Hartree 2982.58610 3266.62203 3112.89823 109.96461 96.16605 -44.14448 + E(xc) -1795.77850 -1795.98849 -1796.04911 -0.33069 0.12119 0.06750 + Local -3709.26793 -4426.57120 -4064.82352 -271.82163 -293.73239 11.24741 + n-local -420.31913 -407.53844 -410.09665 5.20044 6.08193 5.76885 + augment 215.50902 213.14761 214.29169 0.09806 -1.75629 -0.52807 + Kinetic 7200.34913 7162.26238 7186.73206 8.66319 -32.74321 -7.67408 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5010.72160 -4548.20068 -4797.15327 169.55405 196.64672 59.51668 + Hartree 2983.47994 3269.34345 3105.34223 114.43937 94.74068 -37.02747 + E(xc) -1795.64346 -1795.95442 -1795.98910 -0.32688 0.17356 0.00628 + Local -3709.24872 -4439.65591 -4043.48346 -286.96081 -280.59684 -16.21720 + n-local -420.90727 -406.51593 -410.20584 5.50810 4.99302 7.23134 + augment 215.50362 213.03255 214.30139 -0.00286 -1.69375 -0.64482 + Kinetic 7199.85462 7161.40119 7187.13205 6.79622 -32.35826 -8.73676 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.08993 10.22307 16.71681 9.00719 -18.09487 4.12804 + in kB 33.75933 18.07886 29.56261 15.92865 -31.99962 7.30018 + external pressure = 27.13 kB 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--------------------------------------- +--------------------------------------- Iteration 4627( 3) --------------------------------------- +--------------------------------------- Iteration 4627( 4) --------------------------------------- +--------------------------------------- Iteration 4627( 5) --------------------------------------- +--------------------------------------- Iteration 4627( 6) --------------------------------------- +--------------------------------------- Iteration 4627( 7) --------------------------------------- +--------------------------------------- Iteration 4627( 8) --------------------------------------- +--------------------------------------- Iteration 4627( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.83470 -4535.51146 -4812.49988 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0.009240 -0.103511 0.114677 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.25580903 eV + + energy without entropy= -555.25580903 energy(sigma->0) = -555.25580903 +--------------------------------------- Iteration 4629( 1) --------------------------------------- +--------------------------------------- Iteration 4629( 2) --------------------------------------- +--------------------------------------- Iteration 4629( 3) --------------------------------------- +--------------------------------------- Iteration 4629( 4) --------------------------------------- +--------------------------------------- Iteration 4629( 5) --------------------------------------- +--------------------------------------- Iteration 4629( 6) --------------------------------------- +--------------------------------------- Iteration 4629( 7) --------------------------------------- +--------------------------------------- Iteration 4629( 8) --------------------------------------- +--------------------------------------- Iteration 4629( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.82543 -4512.47889 -4841.32147 229.05175 192.00674 99.65589 + Hartree 2986.63605 3278.08798 3082.12621 131.59668 98.45146 -13.87897 + E(xc) -1795.32635 -1796.04114 -1795.92134 -0.36404 0.22230 -0.05770 + Local -3708.28041 -4482.64453 -3977.48906 -357.23615 -282.07109 -78.42709 + n-local -423.22893 -402.44140 -410.49487 8.13450 4.12964 8.67959 + augment 215.39412 212.75568 214.35534 -0.45551 -1.63679 -0.79501 + Kinetic 7197.85354 7161.01203 7188.45223 -1.20097 -32.45837 -10.30419 + Fock 0.00000 0.00000 0.00000 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Iteration 4632( 4) --------------------------------------- +--------------------------------------- Iteration 4632( 5) --------------------------------------- +--------------------------------------- Iteration 4632( 6) --------------------------------------- +--------------------------------------- Iteration 4632( 7) --------------------------------------- +--------------------------------------- Iteration 4632( 8) --------------------------------------- +--------------------------------------- Iteration 4632( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.64384 -4514.65433 -4857.01108 294.54508 238.58705 80.72525 + Hartree 2991.14859 3274.28026 3080.83159 142.73319 109.50884 -4.85993 + E(xc) -1795.20971 -1796.21723 -1795.83271 -0.46845 0.11758 0.05504 + Local 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Iteration 4633( 6) --------------------------------------- +--------------------------------------- Iteration 4633( 7) --------------------------------------- +--------------------------------------- Iteration 4633( 8) --------------------------------------- +--------------------------------------- Iteration 4633( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.89763 -4530.74973 -4848.65070 309.72174 261.17651 64.86942 + Hartree 2992.70545 3269.06568 3087.56894 144.07024 114.10037 -6.28746 + E(xc) -1795.20244 -1796.21227 -1795.81011 -0.49169 0.06894 0.11222 + Local -3735.27786 -4458.09048 -3975.74427 -440.69408 -361.38332 -56.50162 + n-local -423.90431 -401.00058 -412.94573 13.35487 8.53117 4.29655 + augment 215.25467 213.06386 214.57203 -1.20543 -1.98908 -0.41062 + 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+--------------------------------------- Iteration 4634( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4978.68048 -4553.58053 -4833.00615 319.23066 285.34073 47.37139 + Hartree 2994.22167 3262.67938 3097.53383 144.28269 119.02576 -9.15133 + E(xc) -1795.23166 -1796.18516 -1795.81586 -0.50115 0.01863 0.17395 + Local -3746.93929 -4430.95591 -4000.03759 -449.45691 -388.14955 -38.02697 + n-local -423.58743 -402.57318 -412.88659 14.13214 9.92891 2.81480 + augment 215.25225 213.30361 214.60408 -1.33497 -2.12037 -0.25950 + Kinetic 7191.90630 7168.25643 7186.31136 -14.77832 -38.72646 -4.66473 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 13.71418 17.71745 13.47590 11.57413 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Iteration 4635( 1) --------------------------------------- +--------------------------------------- Iteration 4635( 2) --------------------------------------- +--------------------------------------- Iteration 4635( 3) --------------------------------------- +--------------------------------------- Iteration 4635( 4) --------------------------------------- +--------------------------------------- Iteration 4635( 5) --------------------------------------- +--------------------------------------- Iteration 4635( 6) --------------------------------------- +--------------------------------------- Iteration 4635( 7) --------------------------------------- +--------------------------------------- Iteration 4635( 8) --------------------------------------- +--------------------------------------- Iteration 4635( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 4636( 3) --------------------------------------- +--------------------------------------- Iteration 4636( 4) --------------------------------------- +--------------------------------------- Iteration 4636( 5) --------------------------------------- +--------------------------------------- Iteration 4636( 6) --------------------------------------- +--------------------------------------- Iteration 4636( 7) --------------------------------------- +--------------------------------------- Iteration 4636( 8) --------------------------------------- +--------------------------------------- Iteration 4636( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.51472 -4608.72386 -4785.69335 319.29700 331.87411 14.51858 + Hartree 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Iteration 4637( 5) --------------------------------------- +--------------------------------------- Iteration 4637( 6) --------------------------------------- +--------------------------------------- Iteration 4637( 7) --------------------------------------- +--------------------------------------- Iteration 4637( 8) --------------------------------------- +--------------------------------------- Iteration 4637( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4946.48519 -4634.93721 -4758.08909 310.56327 350.67577 1.84519 + Hartree 2997.69896 3246.68607 3137.72177 140.46499 134.07853 -21.30157 + E(xc) -1795.61944 -1796.14756 -1796.03470 -0.44358 -0.09765 0.32816 + Local -3780.19619 -4341.07772 -4109.24230 -438.78216 -462.27067 14.43634 + n-local -419.99025 -409.36550 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--------------------------------------- +--------------------------------------- Iteration 4638( 8) --------------------------------------- +--------------------------------------- Iteration 4638( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4941.54794 -4656.57982 -4730.53398 297.42158 364.56014 -7.38160 + Hartree 2997.93909 3245.18718 3150.27454 138.80509 138.46924 -25.44223 + E(xc) -1795.74829 -1796.12312 -1796.09013 -0.39888 -0.11196 0.34876 + Local -3785.07776 -4320.05481 -4147.31886 -425.78694 -479.46910 26.80807 + n-local -418.96253 -411.50770 -410.34205 12.69258 14.15361 -1.50140 + augment 215.24173 214.34113 214.42400 -1.30348 -2.49627 0.14757 + Kinetic 7191.89275 7177.75266 7179.17864 -15.78161 -42.79339 -0.77028 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4640( 3) --------------------------------------- +--------------------------------------- Iteration 4640( 4) --------------------------------------- +--------------------------------------- Iteration 4640( 5) --------------------------------------- +--------------------------------------- Iteration 4640( 6) --------------------------------------- +--------------------------------------- Iteration 4640( 7) --------------------------------------- +--------------------------------------- Iteration 4640( 8) --------------------------------------- +--------------------------------------- Iteration 4640( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.99796 -4679.05669 -4681.17658 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Iteration 4642( 7) --------------------------------------- +--------------------------------------- Iteration 4642( 8) --------------------------------------- +--------------------------------------- Iteration 4642( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4981.35274 -4670.97827 -4642.98808 229.20307 368.83216 -13.05844 + Hartree 2990.30760 3264.82729 3173.85680 134.45652 149.98541 -33.68575 + E(xc) -1795.65022 -1795.87171 -1795.90537 -0.11879 -0.09149 0.33650 + Local -3740.44036 -4328.27395 -4252.28878 -362.40998 -497.48290 40.80747 + n-local -419.79364 -415.23271 -408.59995 6.19057 13.25282 -1.07972 + augment 215.46190 214.80599 213.96879 -0.69339 -2.35089 0.01093 + Kinetic 7194.78974 7182.52614 7169.60980 -8.88112 -39.33960 -3.03413 + Fock 0.00000 0.00000 0.00000 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Iteration 4644( 1) --------------------------------------- +--------------------------------------- Iteration 4644( 2) --------------------------------------- +--------------------------------------- Iteration 4644( 3) --------------------------------------- +--------------------------------------- Iteration 4644( 4) --------------------------------------- +--------------------------------------- Iteration 4644( 5) --------------------------------------- +--------------------------------------- Iteration 4644( 6) --------------------------------------- +--------------------------------------- Iteration 4644( 7) --------------------------------------- +--------------------------------------- Iteration 4644( 8) --------------------------------------- +--------------------------------------- Iteration 4644( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4645( 3) --------------------------------------- +--------------------------------------- Iteration 4645( 4) --------------------------------------- +--------------------------------------- Iteration 4645( 5) --------------------------------------- +--------------------------------------- Iteration 4645( 6) --------------------------------------- +--------------------------------------- Iteration 4645( 7) --------------------------------------- +--------------------------------------- Iteration 4645( 8) --------------------------------------- +--------------------------------------- Iteration 4645( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5061.23824 -4624.01618 -4608.91172 202.04788 348.25718 2.26461 + Hartree 2968.84713 3285.28173 3176.86726 131.45063 156.40257 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.70604532 eV + + energy without entropy= -554.70604532 energy(sigma->0) = -554.70604532 +--------------------------------------- Iteration 4647( 1) --------------------------------------- +--------------------------------------- Iteration 4647( 2) --------------------------------------- +--------------------------------------- Iteration 4647( 3) --------------------------------------- +--------------------------------------- Iteration 4647( 4) --------------------------------------- +--------------------------------------- Iteration 4647( 5) --------------------------------------- +--------------------------------------- Iteration 4647( 6) --------------------------------------- +--------------------------------------- Iteration 4647( 7) --------------------------------------- +--------------------------------------- Iteration 4647( 8) --------------------------------------- +--------------------------------------- Iteration 4647( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5115.24795 -4588.23067 -4602.01851 207.22234 336.94645 11.22515 + Hartree 2950.49801 3288.94403 3181.36974 129.06075 163.22568 -30.83164 + E(xc) -1794.77122 -1795.46247 -1795.13103 0.02228 -0.05702 0.27750 + Local -3572.49259 -4429.44964 -4300.50244 -336.78186 -486.46739 19.70608 + n-local -426.59795 -409.99098 -408.36950 3.41030 9.90538 1.16803 + augment 215.71040 214.41651 213.71674 -0.38938 -1.76537 -0.45408 + Kinetic 7195.60837 7178.10724 7164.88441 -4.50711 -29.27096 -10.62128 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4649( 3) --------------------------------------- +--------------------------------------- Iteration 4649( 4) --------------------------------------- +--------------------------------------- Iteration 4649( 5) --------------------------------------- +--------------------------------------- Iteration 4649( 6) --------------------------------------- +--------------------------------------- Iteration 4649( 7) --------------------------------------- +--------------------------------------- Iteration 4649( 8) --------------------------------------- +--------------------------------------- Iteration 4649( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.48797 -4559.85334 -4612.00357 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--------------------------------------- +--------------------------------------- Iteration 4653( 3) --------------------------------------- +--------------------------------------- Iteration 4653( 4) --------------------------------------- +--------------------------------------- Iteration 4653( 5) --------------------------------------- +--------------------------------------- Iteration 4653( 6) --------------------------------------- +--------------------------------------- Iteration 4653( 7) --------------------------------------- +--------------------------------------- Iteration 4653( 8) --------------------------------------- +--------------------------------------- Iteration 4653( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5105.94978 -4562.11285 -4694.35093 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Iteration 4655( 7) --------------------------------------- +--------------------------------------- Iteration 4655( 8) --------------------------------------- +--------------------------------------- Iteration 4655( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.74001 -4591.87945 -4740.97286 230.31676 273.67132 -23.34309 + Hartree 2965.26307 3261.19437 3124.47934 101.00491 183.15329 -51.86725 + E(xc) -1792.99191 -1793.33030 -1792.84595 -0.41956 0.40001 0.12023 + Local -3641.03440 -4391.58059 -4113.88528 -326.49194 -453.78573 77.34421 + n-local -424.51966 -411.52660 -416.83868 10.66001 0.66547 2.64188 + augment 215.51218 213.97176 214.41402 -0.68080 -1.03220 -0.74817 + Kinetic 7184.80084 7158.88686 7166.33210 -4.43134 -21.97125 -15.04651 + Fock 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4657( 3) --------------------------------------- +--------------------------------------- Iteration 4657( 4) --------------------------------------- +--------------------------------------- Iteration 4657( 5) --------------------------------------- +--------------------------------------- Iteration 4657( 6) --------------------------------------- +--------------------------------------- Iteration 4657( 7) --------------------------------------- +--------------------------------------- Iteration 4657( 8) --------------------------------------- +--------------------------------------- Iteration 4657( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5018.22684 -4625.51245 -4766.73584 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4659( 7) --------------------------------------- +--------------------------------------- Iteration 4659( 8) --------------------------------------- +--------------------------------------- Iteration 4659( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5001.84758 -4645.35928 -4769.90780 188.68273 316.23767 4.96876 + Hartree 2994.24198 3262.48661 3063.54168 96.59202 167.47544 -35.14119 + E(xc) -1792.92896 -1792.63894 -1792.74323 -0.34915 0.26232 0.03590 + Local -3725.18010 -4344.27778 -4019.64711 -284.83509 -471.99031 31.62230 + n-local -419.43400 -416.72484 -412.05298 8.47451 5.52479 4.77979 + augment 215.07034 213.74460 213.88739 -0.41734 -1.64819 -0.82628 + Kinetic 7184.13071 7156.28616 7166.50450 -0.68133 -31.15624 -15.28465 + Fock 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4661( 3) --------------------------------------- +--------------------------------------- Iteration 4661( 4) --------------------------------------- +--------------------------------------- Iteration 4661( 5) --------------------------------------- +--------------------------------------- Iteration 4661( 6) --------------------------------------- +--------------------------------------- Iteration 4661( 7) --------------------------------------- +--------------------------------------- Iteration 4661( 8) --------------------------------------- +--------------------------------------- Iteration 4661( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.24115 -4630.44512 -4761.65044 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4663( 7) --------------------------------------- +--------------------------------------- Iteration 4663( 8) --------------------------------------- +--------------------------------------- Iteration 4663( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5053.07453 -4564.32398 -4757.90539 181.56918 413.54960 36.26299 + Hartree 2999.84672 3319.92393 3030.41276 101.68166 161.59361 -36.18793 + E(xc) -1793.85034 -1793.62067 -1794.07215 -0.19153 -0.15175 -0.00038 + Local -3687.42407 -4482.55305 -3992.35514 -284.07543 -549.35530 5.64258 + n-local -423.03662 -415.08498 -405.25334 6.17421 15.39490 7.38999 + augment 215.53496 213.46603 213.53165 -0.45766 -2.53537 -1.18419 + Kinetic 7195.23119 7157.56134 7169.21887 -2.37734 -43.32181 -20.55765 + Fock 0.00000 0.00000 0.00000 0.00000 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4665( 2) --------------------------------------- +--------------------------------------- Iteration 4665( 3) --------------------------------------- +--------------------------------------- Iteration 4665( 4) --------------------------------------- +--------------------------------------- Iteration 4665( 5) --------------------------------------- +--------------------------------------- Iteration 4665( 6) --------------------------------------- +--------------------------------------- Iteration 4665( 7) --------------------------------------- +--------------------------------------- Iteration 4665( 8) --------------------------------------- +--------------------------------------- Iteration 4665( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5101.89002 -4448.60557 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Iteration 4667( 7) --------------------------------------- +--------------------------------------- Iteration 4667( 8) --------------------------------------- +--------------------------------------- Iteration 4667( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5139.75410 -4306.01133 -4808.99387 239.44700 397.47502 45.16221 + Hartree 3008.44833 3452.11214 2999.70221 109.70288 156.40195 -43.91327 + E(xc) -1795.52387 -1796.01790 -1796.29808 -0.26894 -0.19995 0.10591 + Local -3618.94026 -4863.31677 -3911.89519 -342.83327 -528.81835 7.41296 + n-local -432.26337 -405.48419 -403.62813 9.40765 15.54659 7.10992 + augment 216.74288 213.19442 214.00629 -0.86348 -2.61401 -1.38559 + Kinetic 7211.57319 7159.95149 7178.24252 -7.93068 -44.02543 -25.22878 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4669( 3) --------------------------------------- +--------------------------------------- Iteration 4669( 4) --------------------------------------- +--------------------------------------- Iteration 4669( 5) --------------------------------------- +--------------------------------------- Iteration 4669( 6) --------------------------------------- +--------------------------------------- Iteration 4669( 7) --------------------------------------- +--------------------------------------- Iteration 4669( 8) --------------------------------------- +--------------------------------------- Iteration 4669( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5147.62214 -4174.64980 -4862.20200 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--------------------------------------- +--------------------------------------- Iteration 4670( 5) --------------------------------------- +--------------------------------------- Iteration 4670( 6) --------------------------------------- +--------------------------------------- Iteration 4670( 7) --------------------------------------- +--------------------------------------- Iteration 4670( 8) --------------------------------------- +--------------------------------------- Iteration 4670( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5135.71013 -4126.69536 -4891.53684 296.22027 309.63598 32.63936 + Hartree 3036.91383 3543.97575 2973.47114 123.36461 149.53583 -53.75005 + E(xc) -1797.26459 -1798.08785 -1798.07226 -0.32934 0.04994 0.13336 + Local -3652.54732 -5126.14231 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Iteration 4671( 6) --------------------------------------- +--------------------------------------- Iteration 4671( 7) --------------------------------------- +--------------------------------------- Iteration 4671( 8) --------------------------------------- +--------------------------------------- Iteration 4671( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5112.46149 -4096.31655 -4920.75859 312.66221 282.20543 22.90638 + Hartree 3050.34354 3562.21475 2964.61992 128.45726 147.23804 -57.40723 + E(xc) -1797.76335 -1798.54790 -1798.47936 -0.36672 0.12530 0.16083 + Local -3687.91461 -5173.33584 -3775.74934 -430.27179 -417.96836 42.38637 + n-local -431.92309 -396.26659 -406.51527 12.94535 6.80303 6.09067 + augment 217.19184 212.84136 214.83402 -1.15233 -1.89947 -1.28300 + 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--------------------------------------- +--------------------------------------- Iteration 4673( 2) --------------------------------------- +--------------------------------------- Iteration 4673( 3) --------------------------------------- +--------------------------------------- Iteration 4673( 4) --------------------------------------- +--------------------------------------- Iteration 4673( 5) --------------------------------------- +--------------------------------------- Iteration 4673( 6) --------------------------------------- +--------------------------------------- Iteration 4673( 7) --------------------------------------- +--------------------------------------- Iteration 4673( 8) --------------------------------------- +--------------------------------------- Iteration 4673( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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+--------------------------------------- Iteration 4676( 7) --------------------------------------- +--------------------------------------- Iteration 4676( 8) --------------------------------------- +--------------------------------------- Iteration 4676( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.27347 -4186.14279 -5018.54386 323.39857 266.40639 -9.68650 + Hartree 3122.53928 3545.26001 2926.04192 143.23273 140.42053 -67.34284 + E(xc) -1798.61931 -1798.52543 -1798.52811 -0.45292 -0.11835 0.21333 + Local -3951.02867 -5072.02118 -3646.91966 -456.11296 -395.34536 80.09562 + n-local -420.05347 -403.48508 -413.33594 14.29246 8.66241 4.00231 + augment 216.65027 213.28912 215.58620 -1.10158 -1.66054 -0.99909 + Kinetic 7218.94470 7163.18373 7201.63734 -11.16000 -28.47160 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Iteration 4678( 1) --------------------------------------- +--------------------------------------- Iteration 4678( 2) --------------------------------------- +--------------------------------------- Iteration 4678( 3) --------------------------------------- +--------------------------------------- Iteration 4678( 4) --------------------------------------- +--------------------------------------- Iteration 4678( 5) --------------------------------------- +--------------------------------------- Iteration 4678( 6) --------------------------------------- +--------------------------------------- Iteration 4678( 7) --------------------------------------- +--------------------------------------- Iteration 4678( 8) --------------------------------------- +--------------------------------------- Iteration 4678( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4680( 5) --------------------------------------- +--------------------------------------- Iteration 4680( 6) --------------------------------------- +--------------------------------------- Iteration 4680( 7) --------------------------------------- +--------------------------------------- Iteration 4680( 8) --------------------------------------- +--------------------------------------- Iteration 4680( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4842.94874 -4307.62900 -5026.95452 245.09919 322.10649 -12.89171 + Hartree 3151.24486 3485.84884 2899.33333 129.97313 144.68791 -72.14180 + E(xc) -1797.63779 -1797.49780 -1797.60834 -0.12593 -0.38266 0.16679 + Local -4042.25031 -4898.91756 -3606.54278 -371.95437 -450.26392 88.12620 + n-local -417.96876 -406.18308 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.50010325 eV + + energy without entropy= -554.50010325 energy(sigma->0) = -554.50010325 +--------------------------------------- Iteration 4681( 1) --------------------------------------- +--------------------------------------- Iteration 4681( 2) --------------------------------------- +--------------------------------------- Iteration 4681( 3) --------------------------------------- +--------------------------------------- Iteration 4681( 4) --------------------------------------- +--------------------------------------- Iteration 4681( 5) --------------------------------------- +--------------------------------------- Iteration 4681( 6) --------------------------------------- +--------------------------------------- Iteration 4681( 7) --------------------------------------- +--------------------------------------- Iteration 4681( 8) --------------------------------------- +--------------------------------------- Iteration 4681( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4853.32626 -4325.76751 -5022.59510 227.17425 331.07186 -14.55628 + Hartree 3150.89640 3468.80748 2895.30400 125.20188 146.49772 -73.53979 + E(xc) -1797.10113 -1797.10110 -1797.18456 -0.06110 -0.40423 0.16874 + Local -4032.46494 -4864.42640 -3605.24126 -350.48869 -460.64450 91.30041 + n-local -419.18097 -405.36668 -410.57701 5.80722 14.51843 3.99647 + augment 215.99344 213.28378 214.80530 -0.58439 -1.90122 -0.97873 + Kinetic 7209.80885 7163.68112 7190.79693 -8.62788 -29.88959 -19.86177 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4683( 2) --------------------------------------- +--------------------------------------- Iteration 4683( 3) --------------------------------------- +--------------------------------------- Iteration 4683( 4) --------------------------------------- +--------------------------------------- Iteration 4683( 5) --------------------------------------- +--------------------------------------- Iteration 4683( 6) --------------------------------------- +--------------------------------------- Iteration 4683( 7) --------------------------------------- +--------------------------------------- Iteration 4683( 8) --------------------------------------- +--------------------------------------- Iteration 4683( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.94109 -4354.41549 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Iteration 4685( 6) --------------------------------------- +--------------------------------------- Iteration 4685( 7) --------------------------------------- +--------------------------------------- Iteration 4685( 8) --------------------------------------- +--------------------------------------- Iteration 4685( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4964.34257 -4381.03457 -4970.62006 207.44098 337.37876 -16.72220 + Hartree 3120.36029 3384.36444 2905.49673 122.25605 154.51815 -77.60390 + E(xc) -1794.43922 -1795.26741 -1795.22317 -0.01602 -0.31604 0.14000 + Local -3898.81123 -4722.88693 -3662.12338 -328.74367 -476.42469 99.48449 + n-local -428.84639 -401.05999 -407.26400 4.04389 13.50791 4.19481 + augment 215.73046 212.61298 213.83068 -0.39988 -1.89385 -1.02162 + 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.85096435 eV + + energy without entropy= -554.85096435 energy(sigma->0) = -554.85096435 +--------------------------------------- Iteration 4686( 1) --------------------------------------- +--------------------------------------- Iteration 4686( 2) --------------------------------------- +--------------------------------------- Iteration 4686( 3) --------------------------------------- +--------------------------------------- Iteration 4686( 4) --------------------------------------- +--------------------------------------- Iteration 4686( 5) --------------------------------------- +--------------------------------------- Iteration 4686( 6) --------------------------------------- +--------------------------------------- Iteration 4686( 7) --------------------------------------- +--------------------------------------- Iteration 4686( 8) --------------------------------------- +--------------------------------------- Iteration 4686( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.00271 -4396.39771 -4952.43276 212.73996 333.56406 -16.11076 + Hartree 3107.42228 3361.47226 2914.34923 126.12936 155.52254 -77.07181 + E(xc) -1793.90853 -1794.90449 -1794.83965 -0.02930 -0.26522 0.13593 + Local -3857.02252 -4683.61630 -3688.66525 -338.00451 -474.35616 98.84061 + n-local -430.68207 -399.65662 -406.18871 4.01176 12.57725 4.30776 + augment 215.62131 212.38472 213.62484 -0.38491 -1.86337 -1.02742 + Kinetic 7200.19668 7153.65503 7176.47789 -6.28173 -29.99227 -20.91449 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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Iteration 4690( 7) --------------------------------------- +--------------------------------------- Iteration 4690( 8) --------------------------------------- +--------------------------------------- Iteration 4690( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5040.06628 -4496.59723 -4906.09315 233.50170 316.63956 -2.87813 + Hartree 3052.36262 3282.54110 2949.33149 140.43219 150.16218 -64.17100 + E(xc) -1792.74583 -1793.57174 -1793.68403 -0.12261 -0.17549 0.13164 + Local -3755.99032 -4505.02628 -3770.80638 -374.00004 -452.08438 73.23080 + n-local -429.14967 -401.90000 -405.65121 5.27019 11.27435 4.42069 + augment 215.07437 212.01491 213.39238 -0.41890 -1.88883 -1.02509 + Kinetic 7191.87169 7148.06873 7174.76600 -5.23833 -30.54625 -20.42327 + Fock 0.00000 0.00000 0.00000 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TOTEN = -554.84519920 eV + + energy without entropy= -554.84519920 energy(sigma->0) = -554.84519920 +--------------------------------------- Iteration 4691( 1) --------------------------------------- +--------------------------------------- Iteration 4691( 2) --------------------------------------- +--------------------------------------- Iteration 4691( 3) --------------------------------------- +--------------------------------------- Iteration 4691( 4) --------------------------------------- +--------------------------------------- Iteration 4691( 5) --------------------------------------- +--------------------------------------- Iteration 4691( 6) --------------------------------------- +--------------------------------------- Iteration 4691( 7) --------------------------------------- +--------------------------------------- Iteration 4691( 8) --------------------------------------- +--------------------------------------- Iteration 4691( 9) --------------------------------------- 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Iteration 4692( 2) --------------------------------------- +--------------------------------------- Iteration 4692( 3) --------------------------------------- +--------------------------------------- Iteration 4692( 4) --------------------------------------- +--------------------------------------- Iteration 4692( 5) --------------------------------------- +--------------------------------------- Iteration 4692( 6) --------------------------------------- +--------------------------------------- Iteration 4692( 7) --------------------------------------- +--------------------------------------- Iteration 4692( 8) --------------------------------------- +--------------------------------------- Iteration 4692( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5008.50097 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7) --------------------------------------- +--------------------------------------- Iteration 4694( 8) --------------------------------------- +--------------------------------------- Iteration 4694( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.12241 -4580.26613 -4950.08727 260.29201 297.34633 26.16015 + Hartree 3015.98638 3258.62554 2958.69279 142.43403 142.51449 -44.18231 + E(xc) -1793.29204 -1793.06618 -1793.35939 -0.31115 -0.09864 0.04769 + Local -3784.53431 -4402.36023 -3742.21639 -399.42251 -425.10963 23.98969 + n-local -417.70359 -410.42973 -412.55851 8.72587 9.75948 6.08678 + augment 214.56476 212.51774 214.25284 -0.68708 -1.81377 -1.04704 + Kinetic 7184.17647 7147.87482 7180.85988 -7.62535 -30.23299 -17.89181 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4696( 3) --------------------------------------- +--------------------------------------- Iteration 4696( 4) --------------------------------------- +--------------------------------------- Iteration 4696( 5) --------------------------------------- +--------------------------------------- Iteration 4696( 6) --------------------------------------- +--------------------------------------- Iteration 4696( 7) --------------------------------------- +--------------------------------------- Iteration 4696( 8) --------------------------------------- +--------------------------------------- Iteration 4696( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4933.15852 -4565.78002 -4990.27102 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--------------------------------------- +--------------------------------------- Iteration 4700( 3) --------------------------------------- +--------------------------------------- Iteration 4700( 4) --------------------------------------- +--------------------------------------- Iteration 4700( 5) --------------------------------------- +--------------------------------------- Iteration 4700( 6) --------------------------------------- +--------------------------------------- Iteration 4700( 7) --------------------------------------- +--------------------------------------- Iteration 4700( 8) --------------------------------------- +--------------------------------------- Iteration 4700( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4965.16410 -4478.42100 -5003.86953 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7) --------------------------------------- +--------------------------------------- Iteration 4702( 8) --------------------------------------- +--------------------------------------- Iteration 4702( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5007.03332 -4458.17004 -4952.78065 332.08071 301.48378 2.91225 + Hartree 2988.29264 3298.22861 3016.06663 165.83943 161.33658 -45.84657 + E(xc) -1795.54438 -1795.75434 -1795.44849 -0.38300 0.13826 0.24968 + Local -3711.84894 -4555.46770 -3804.44065 -487.35299 -451.01079 44.82066 + n-local -419.76964 -403.94726 -419.03911 12.45576 6.61127 2.78064 + augment 215.33703 213.34410 215.74395 -1.33169 -1.64387 -0.73388 + Kinetic 7189.14869 7158.25924 7195.67355 -16.31010 -31.33241 -14.52865 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4704( 3) --------------------------------------- +--------------------------------------- Iteration 4704( 4) --------------------------------------- +--------------------------------------- Iteration 4704( 5) --------------------------------------- +--------------------------------------- Iteration 4704( 6) --------------------------------------- +--------------------------------------- Iteration 4704( 7) --------------------------------------- +--------------------------------------- Iteration 4704( 8) --------------------------------------- +--------------------------------------- Iteration 4704( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.94626 -4478.89346 -4869.68400 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7) --------------------------------------- +--------------------------------------- Iteration 4706( 8) --------------------------------------- +--------------------------------------- Iteration 4706( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.06559 -4536.74738 -4772.19162 344.34657 360.57579 101.53121 + Hartree 2987.79762 3260.26942 3085.31249 174.17636 181.60526 -1.77162 + E(xc) -1795.58188 -1796.07480 -1796.09129 -0.42440 0.12092 0.24612 + Local -3653.64775 -4442.44946 -4043.39341 -508.49500 -526.32875 -92.65324 + n-local -426.09207 -405.67430 -409.63937 13.14332 8.72243 5.39212 + augment 215.84480 213.68234 214.81416 -1.20190 -1.94134 -1.02703 + Kinetic 7195.72061 7164.59131 7187.55631 -13.62878 -36.52317 -19.55957 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4708( 3) --------------------------------------- +--------------------------------------- Iteration 4708( 4) --------------------------------------- +--------------------------------------- Iteration 4708( 5) --------------------------------------- +--------------------------------------- Iteration 4708( 6) --------------------------------------- +--------------------------------------- Iteration 4708( 7) --------------------------------------- +--------------------------------------- Iteration 4708( 8) --------------------------------------- +--------------------------------------- Iteration 4708( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.84029 -4607.70757 -4689.34847 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--------------------------------------- +--------------------------------------- Iteration 4709( 5) --------------------------------------- +--------------------------------------- Iteration 4709( 6) --------------------------------------- +--------------------------------------- Iteration 4709( 7) --------------------------------------- +--------------------------------------- Iteration 4709( 8) --------------------------------------- +--------------------------------------- Iteration 4709( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5062.59275 -4638.62745 -4663.69708 296.12478 387.54153 187.77623 + Hartree 2995.52891 3241.94809 3113.66601 148.98385 180.26151 34.26678 + E(xc) -1795.41537 -1795.55633 -1796.10962 -0.39160 0.03456 0.16720 + Local -3674.24889 -4330.71055 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Iteration 4710( 6) --------------------------------------- +--------------------------------------- Iteration 4710( 7) --------------------------------------- +--------------------------------------- Iteration 4710( 8) --------------------------------------- +--------------------------------------- Iteration 4710( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5043.87593 -4663.18428 -4651.95123 269.98071 385.40402 204.93626 + Hartree 3001.62128 3240.14185 3116.76705 136.93750 176.16961 41.04515 + E(xc) -1795.39405 -1795.40233 -1796.01224 -0.35665 0.01704 0.14219 + Local -3698.44135 -4306.23080 -4183.19626 -400.86313 -542.49614 -232.20669 + n-local -423.44388 -414.36935 -401.63948 10.02263 11.56433 9.81926 + augment 215.67911 214.04977 213.64346 -0.68681 -2.23763 -1.48302 + 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OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.25081490 eV + + energy without entropy= -554.25081490 energy(sigma->0) = -554.25081490 +--------------------------------------- Iteration 4711( 1) --------------------------------------- +--------------------------------------- Iteration 4711( 2) --------------------------------------- +--------------------------------------- Iteration 4711( 3) --------------------------------------- +--------------------------------------- Iteration 4711( 4) --------------------------------------- +--------------------------------------- Iteration 4711( 5) --------------------------------------- +--------------------------------------- Iteration 4711( 6) --------------------------------------- +--------------------------------------- Iteration 4711( 7) --------------------------------------- +--------------------------------------- Iteration 4711( 8) --------------------------------------- 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1) --------------------------------------- +--------------------------------------- Iteration 4712( 2) --------------------------------------- +--------------------------------------- Iteration 4712( 3) --------------------------------------- +--------------------------------------- Iteration 4712( 4) --------------------------------------- +--------------------------------------- Iteration 4712( 5) --------------------------------------- +--------------------------------------- Iteration 4712( 6) --------------------------------------- +--------------------------------------- Iteration 4712( 7) --------------------------------------- +--------------------------------------- Iteration 4712( 8) --------------------------------------- +--------------------------------------- Iteration 4712( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4713( 3) --------------------------------------- +--------------------------------------- Iteration 4713( 4) --------------------------------------- +--------------------------------------- Iteration 4713( 5) --------------------------------------- +--------------------------------------- Iteration 4713( 6) --------------------------------------- +--------------------------------------- Iteration 4713( 7) --------------------------------------- +--------------------------------------- Iteration 4713( 8) --------------------------------------- +--------------------------------------- Iteration 4713( 9) --------------------------------------- +--------------------------------------- Iteration 4713( 10) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.03798 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--------------------------------------- +--------------------------------------- Iteration 4714( 5) --------------------------------------- +--------------------------------------- Iteration 4714( 6) --------------------------------------- +--------------------------------------- Iteration 4714( 7) --------------------------------------- +--------------------------------------- Iteration 4714( 8) --------------------------------------- +--------------------------------------- Iteration 4714( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.31765 -4691.00832 -4708.07317 164.90121 338.65821 169.73183 + Hartree 3040.71833 3234.45752 3116.74379 96.27968 155.42719 31.93483 + E(xc) -1795.27276 -1795.16875 -1795.26726 -0.16633 0.01040 0.22817 + Local -3841.15286 -4271.71062 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Iteration 4715( 6) --------------------------------------- +--------------------------------------- Iteration 4715( 7) --------------------------------------- +--------------------------------------- Iteration 4715( 8) --------------------------------------- +--------------------------------------- Iteration 4715( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.16435 -4684.10865 -4728.20247 150.46166 324.10711 138.30832 + Hartree 3050.95770 3230.80454 3118.83156 93.81145 151.76704 22.69027 + E(xc) -1795.24889 -1795.26435 -1795.17254 -0.11379 0.01234 0.29559 + Local -3871.62683 -4273.29377 -4118.00455 -245.55676 -461.35196 -152.48804 + n-local -418.07605 -413.16689 -410.95402 3.63992 9.99010 5.64692 + augment 215.50151 214.20889 213.84048 0.00209 -2.06665 -1.15902 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.33810543 eV + + energy without entropy= -554.33810543 energy(sigma->0) = -554.33810543 +--------------------------------------- Iteration 4716( 1) --------------------------------------- +--------------------------------------- Iteration 4716( 2) --------------------------------------- +--------------------------------------- Iteration 4716( 3) --------------------------------------- +--------------------------------------- Iteration 4716( 4) --------------------------------------- +--------------------------------------- Iteration 4716( 5) --------------------------------------- +--------------------------------------- Iteration 4716( 6) --------------------------------------- +--------------------------------------- Iteration 4716( 7) --------------------------------------- +--------------------------------------- Iteration 4716( 8) --------------------------------------- +--------------------------------------- Iteration 4716( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.47507 -4674.65634 -4743.63655 144.27572 310.03714 103.15667 + Hartree 3059.45007 3225.94037 3122.92889 95.53578 148.92672 12.49108 + E(xc) -1795.21033 -1795.38896 -1795.12310 -0.07003 0.01419 0.36613 + Local -3893.38056 -4276.07805 -4108.86435 -242.35085 -445.67574 -110.25498 + n-local -418.56582 -411.42988 -412.60629 2.74740 9.47489 3.59421 + augment 215.54009 214.16388 213.96845 0.08816 -1.97783 -0.96209 + Kinetic 7197.45121 7172.09121 7170.73817 3.80824 -33.93817 -18.99020 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 4717( 1) --------------------------------------- +--------------------------------------- Iteration 4717( 2) --------------------------------------- +--------------------------------------- Iteration 4717( 3) --------------------------------------- +--------------------------------------- Iteration 4717( 4) --------------------------------------- +--------------------------------------- Iteration 4717( 5) --------------------------------------- +--------------------------------------- Iteration 4717( 6) --------------------------------------- +--------------------------------------- Iteration 4717( 7) --------------------------------------- +--------------------------------------- Iteration 4717( 8) --------------------------------------- +--------------------------------------- Iteration 4717( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4718( 3) --------------------------------------- +--------------------------------------- Iteration 4718( 4) --------------------------------------- +--------------------------------------- Iteration 4718( 5) --------------------------------------- +--------------------------------------- Iteration 4718( 6) --------------------------------------- +--------------------------------------- Iteration 4718( 7) --------------------------------------- +--------------------------------------- Iteration 4718( 8) --------------------------------------- +--------------------------------------- Iteration 4718( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4895.35221 -4654.24303 -4753.98334 155.95200 283.61964 35.88860 + Hartree 3069.66039 3215.06726 3135.83772 107.76003 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.79303405 eV + + energy without entropy= -554.79303405 energy(sigma->0) = -554.79303405 +--------------------------------------- Iteration 4720( 1) --------------------------------------- +--------------------------------------- Iteration 4720( 2) --------------------------------------- +--------------------------------------- Iteration 4720( 3) --------------------------------------- +--------------------------------------- Iteration 4720( 4) --------------------------------------- +--------------------------------------- Iteration 4720( 5) --------------------------------------- +--------------------------------------- Iteration 4720( 6) --------------------------------------- +--------------------------------------- Iteration 4720( 7) --------------------------------------- +--------------------------------------- Iteration 4720( 8) --------------------------------------- +--------------------------------------- Iteration 4720( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4911.56920 -4639.35972 -4737.37771 188.59177 260.47450 -7.41888 + Hartree 3072.80759 3210.72824 3148.34574 121.28898 136.05483 -19.48939 + E(xc) -1795.08221 -1795.97477 -1795.36072 -0.14049 0.05440 0.51586 + Local -3896.56701 -4291.17038 -4143.70834 -312.02310 -386.88449 22.36104 + n-local -423.84671 -405.42725 -413.18718 4.59961 7.01356 -2.10253 + augment 215.80073 213.98247 214.15131 0.08008 -1.62674 -0.33493 + Kinetic 7198.55835 7171.56571 7172.40792 5.39118 -28.14443 -10.67343 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4722( 3) --------------------------------------- +--------------------------------------- Iteration 4722( 4) --------------------------------------- +--------------------------------------- Iteration 4722( 5) --------------------------------------- +--------------------------------------- Iteration 4722( 6) --------------------------------------- +--------------------------------------- Iteration 4722( 7) --------------------------------------- +--------------------------------------- Iteration 4722( 8) --------------------------------------- +--------------------------------------- Iteration 4722( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.07986 -4637.05033 -4708.76642 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Iteration 4724( 7) --------------------------------------- +--------------------------------------- Iteration 4724( 8) --------------------------------------- +--------------------------------------- Iteration 4724( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4934.90377 -4648.33944 -4687.38275 246.72449 234.40926 14.16615 + Hartree 3067.49042 3241.30559 3135.31872 125.29146 102.81097 -21.75771 + E(xc) -1795.29962 -1796.10622 -1795.90008 -0.36312 -0.04687 0.37403 + Local -3868.48652 -4319.66912 -4173.36988 -367.44370 -324.31275 6.58626 + n-local -424.91494 -408.58376 -406.30226 9.90153 8.51506 0.63640 + augment 215.71952 214.15976 213.61788 -0.38815 -1.61861 -0.56689 + Kinetic 7199.49049 7177.65047 7169.88959 1.24661 -27.83603 -13.46507 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.31827447 eV + + energy without entropy= -554.31827447 energy(sigma->0) = -554.31827447 +--------------------------------------- Iteration 4725( 1) --------------------------------------- +--------------------------------------- Iteration 4725( 2) --------------------------------------- +--------------------------------------- Iteration 4725( 3) --------------------------------------- +--------------------------------------- Iteration 4725( 4) --------------------------------------- +--------------------------------------- Iteration 4725( 5) --------------------------------------- +--------------------------------------- Iteration 4725( 6) --------------------------------------- +--------------------------------------- Iteration 4725( 7) --------------------------------------- +--------------------------------------- Iteration 4725( 8) --------------------------------------- +--------------------------------------- Iteration 4725( 9) 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Iteration 4727( 4) --------------------------------------- +--------------------------------------- Iteration 4727( 5) --------------------------------------- +--------------------------------------- Iteration 4727( 6) --------------------------------------- +--------------------------------------- Iteration 4727( 7) --------------------------------------- +--------------------------------------- Iteration 4727( 8) --------------------------------------- +--------------------------------------- Iteration 4727( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.36396 -4667.10459 -4681.60442 247.38571 226.52974 91.09706 + Hartree 3055.50913 3269.23611 3100.87135 112.98577 79.53429 -18.57344 + E(xc) -1795.22112 -1795.52571 -1795.73264 -0.34971 -0.09070 0.11467 + Local 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----------------------------------------------------------------------------------- + total drift: 0.398412 0.090228 -0.001986 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.79363300 eV + + energy without entropy= -554.79363300 energy(sigma->0) = -554.79363300 +--------------------------------------- Iteration 4728( 1) --------------------------------------- +--------------------------------------- Iteration 4728( 2) --------------------------------------- +--------------------------------------- Iteration 4728( 3) --------------------------------------- +--------------------------------------- Iteration 4728( 4) --------------------------------------- +--------------------------------------- Iteration 4728( 5) --------------------------------------- +--------------------------------------- Iteration 4728( 6) --------------------------------------- +--------------------------------------- Iteration 4728( 7) --------------------------------------- +--------------------------------------- Iteration 4728( 8) --------------------------------------- +--------------------------------------- Iteration 4728( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.93678 -4666.85384 -4683.73616 238.32055 226.00198 114.94701 + Hartree 3051.19117 3274.43158 3091.56813 107.98890 75.83830 -20.53670 + E(xc) -1795.17680 -1795.35474 -1795.66645 -0.31877 -0.08730 0.00023 + Local -3837.27046 -4342.05917 -4126.63689 -338.32207 -286.05524 -81.70499 + n-local -421.57017 -415.18422 -402.27232 9.57341 9.91001 9.73930 + augment 215.57980 214.29132 213.00816 -0.59718 -1.83462 -1.40956 + Kinetic 7200.73814 7178.69613 7163.14043 -3.51619 -31.92325 -23.45149 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.32771 4.73987 16.17772 13.12865 -8.15011 -2.41620 + in kB 35.94827 8.38217 28.60927 23.21718 -14.41296 -4.27289 + external pressure = 24.31 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.332206 1.461309 0.313826 + 4.55375 4.68227 3.09425 -0.225727 1.211337 -2.884342 + -4.87254 8.47164 6.93179 0.080244 -0.596899 -0.266588 + -0.29317 1.57795 2.76626 -0.967339 2.101032 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.74728367 eV + + energy without entropy= -554.74728367 energy(sigma->0) = -554.74728367 +--------------------------------------- Iteration 4729( 1) --------------------------------------- +--------------------------------------- Iteration 4729( 2) --------------------------------------- +--------------------------------------- Iteration 4729( 3) --------------------------------------- +--------------------------------------- Iteration 4729( 4) --------------------------------------- +--------------------------------------- Iteration 4729( 5) --------------------------------------- +--------------------------------------- Iteration 4729( 6) --------------------------------------- +--------------------------------------- Iteration 4729( 7) --------------------------------------- +--------------------------------------- Iteration 4729( 8) --------------------------------------- +--------------------------------------- Iteration 4729( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4961.97609 -4661.07067 -4686.73260 226.11637 227.21400 132.29972 + Hartree 3046.85546 3277.67404 3084.55170 103.64365 74.79967 -24.17003 + E(xc) -1795.10431 -1795.21026 -1795.60347 -0.27517 -0.08059 -0.09989 + Local -3822.17995 -4351.02834 -4115.55274 -321.98362 -286.04302 -92.24979 + n-local -421.60466 -415.52835 -401.50463 8.76380 10.04678 12.08474 + augment 215.61410 214.17950 212.84890 -0.58419 -1.89311 -1.59555 + Kinetic 7202.18843 7177.39332 7162.03120 -3.98274 -32.98478 -25.36103 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 20.56578 3.18205 16.81117 11.69811 -8.94106 0.90815 + in kB 36.36927 5.62725 29.72949 20.68736 -15.81170 1.60601 + external pressure = 23.91 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 -1.444077 1.507506 0.687815 + 4.55519 4.68748 3.10425 -0.779467 1.047465 -3.316129 + -4.86352 8.47180 6.92242 -0.250906 -0.296843 -0.312723 + -0.29669 1.57769 2.77158 -1.115619 1.897955 -0.149195 + 2.66319 2.40205 9.76285 -2.442842 -1.252281 -1.008107 + -3.42816 7.98872 9.58152 -0.702269 -0.780782 1.577088 + 7.49639 0.17288 4.84733 -0.024089 0.856108 0.382112 + 3.07168 3.96908 5.40203 -2.645932 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+--------------------------------------- Iteration 4730( 1) --------------------------------------- +--------------------------------------- Iteration 4730( 2) --------------------------------------- +--------------------------------------- Iteration 4730( 3) --------------------------------------- +--------------------------------------- Iteration 4730( 4) --------------------------------------- +--------------------------------------- Iteration 4730( 5) --------------------------------------- +--------------------------------------- Iteration 4730( 6) --------------------------------------- +--------------------------------------- Iteration 4730( 7) --------------------------------------- +--------------------------------------- Iteration 4730( 8) --------------------------------------- +--------------------------------------- Iteration 4730( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4731( 3) --------------------------------------- +--------------------------------------- Iteration 4731( 4) --------------------------------------- +--------------------------------------- Iteration 4731( 5) --------------------------------------- +--------------------------------------- Iteration 4731( 6) --------------------------------------- +--------------------------------------- Iteration 4731( 7) --------------------------------------- +--------------------------------------- Iteration 4731( 8) --------------------------------------- +--------------------------------------- Iteration 4731( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4999.85774 -4630.74895 -4695.58318 200.99301 235.77627 139.76761 + Hartree 3037.42081 3280.58456 3077.31659 99.35369 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.84107265 eV + + energy without entropy= -554.84107265 energy(sigma->0) = -554.84107265 +--------------------------------------- Iteration 4733( 1) --------------------------------------- +--------------------------------------- Iteration 4733( 2) --------------------------------------- +--------------------------------------- Iteration 4733( 3) --------------------------------------- +--------------------------------------- Iteration 4733( 4) --------------------------------------- +--------------------------------------- Iteration 4733( 5) --------------------------------------- +--------------------------------------- Iteration 4733( 6) --------------------------------------- +--------------------------------------- Iteration 4733( 7) --------------------------------------- +--------------------------------------- Iteration 4733( 8) --------------------------------------- +--------------------------------------- Iteration 4733( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.69697 -4579.89537 -4707.80596 188.07435 252.66828 113.47981 + Hartree 3027.11840 3283.60741 3078.13030 101.50325 94.01947 -39.36810 + E(xc) -1794.69126 -1795.13578 -1795.39075 -0.12549 -0.03405 -0.07166 + Local -3725.83396 -4430.69023 -4087.19590 -285.09788 -330.62004 -59.02545 + n-local -427.91334 -410.25946 -402.32570 5.57761 10.22075 11.67963 + augment 216.24761 213.55064 212.77249 -0.46264 -2.12187 -1.61701 + Kinetic 7209.42040 7168.82264 7160.57330 -4.11193 -36.62366 -25.27085 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4735( 3) --------------------------------------- +--------------------------------------- Iteration 4735( 4) --------------------------------------- +--------------------------------------- Iteration 4735( 5) --------------------------------------- +--------------------------------------- Iteration 4735( 6) --------------------------------------- +--------------------------------------- Iteration 4735( 7) --------------------------------------- +--------------------------------------- Iteration 4735( 8) --------------------------------------- +--------------------------------------- Iteration 4735( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5085.83802 -4524.30450 -4719.05260 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Iteration 4737( 7) --------------------------------------- +--------------------------------------- Iteration 4737( 8) --------------------------------------- +--------------------------------------- Iteration 4737( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.49177 -4482.20769 -4728.74318 197.02092 302.37524 33.09895 + Hartree 3012.20736 3305.91083 3086.74694 112.75641 123.15735 -35.35269 + E(xc) -1795.76783 -1796.64669 -1796.53861 -0.16845 -0.00544 0.23416 + Local -3656.21361 -4543.53315 -4078.75895 -306.39885 -407.69969 5.41904 + n-local -431.09610 -402.32466 -404.40886 6.26153 10.84131 4.00732 + augment 216.68612 213.29032 213.46024 -0.51487 -2.31830 -0.88432 + Kinetic 7216.31400 7168.42408 7169.96935 -4.79276 -40.57436 -15.33512 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.63551461 eV + + energy without entropy= -554.63551461 energy(sigma->0) = -554.63551461 +--------------------------------------- Iteration 4738( 1) --------------------------------------- +--------------------------------------- Iteration 4738( 2) --------------------------------------- +--------------------------------------- Iteration 4738( 3) --------------------------------------- +--------------------------------------- Iteration 4738( 4) --------------------------------------- +--------------------------------------- Iteration 4738( 5) --------------------------------------- +--------------------------------------- Iteration 4738( 6) --------------------------------------- +--------------------------------------- Iteration 4738( 7) --------------------------------------- +--------------------------------------- Iteration 4738( 8) --------------------------------------- +--------------------------------------- Iteration 4738( 9) 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Iteration 4740( 4) --------------------------------------- +--------------------------------------- Iteration 4740( 5) --------------------------------------- +--------------------------------------- Iteration 4740( 6) --------------------------------------- +--------------------------------------- Iteration 4740( 7) --------------------------------------- +--------------------------------------- Iteration 4740( 8) --------------------------------------- +--------------------------------------- Iteration 4740( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5067.85056 -4462.47981 -4760.42328 206.65374 344.92082 8.47444 + Hartree 3012.14086 3330.42357 3081.95439 116.52195 138.69103 -26.28511 + E(xc) -1796.88183 -1797.56466 -1797.45057 -0.18680 -0.12430 0.37776 + Local 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Iteration 4741( 6) --------------------------------------- +--------------------------------------- Iteration 4741( 7) --------------------------------------- +--------------------------------------- Iteration 4741( 8) --------------------------------------- +--------------------------------------- Iteration 4741( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.07040 -4467.37645 -4776.93847 209.88428 355.76815 9.75628 + Hartree 3015.00655 3336.38588 3079.48036 116.28990 144.44322 -23.37997 + E(xc) -1797.22458 -1797.71510 -1797.61566 -0.19344 -0.15339 0.40080 + Local -3714.50165 -4590.53510 -4029.97309 -322.36212 -478.08198 11.40033 + n-local -426.48183 -405.11171 -409.27559 7.38391 14.05217 -0.07151 + augment 216.63844 213.90111 214.65652 -0.70518 -2.47614 -0.39415 + 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1) --------------------------------------- +--------------------------------------- Iteration 4743( 2) --------------------------------------- +--------------------------------------- Iteration 4743( 3) --------------------------------------- +--------------------------------------- Iteration 4743( 4) --------------------------------------- +--------------------------------------- Iteration 4743( 5) --------------------------------------- +--------------------------------------- Iteration 4743( 6) --------------------------------------- +--------------------------------------- Iteration 4743( 7) --------------------------------------- +--------------------------------------- Iteration 4743( 8) --------------------------------------- +--------------------------------------- Iteration 4743( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4744( 3) --------------------------------------- +--------------------------------------- Iteration 4744( 4) --------------------------------------- +--------------------------------------- Iteration 4744( 5) --------------------------------------- +--------------------------------------- Iteration 4744( 6) --------------------------------------- +--------------------------------------- Iteration 4744( 7) --------------------------------------- +--------------------------------------- Iteration 4744( 8) --------------------------------------- +--------------------------------------- Iteration 4744( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.63087 -4504.22849 -4813.35982 220.05320 367.30134 36.71476 + Hartree 3029.40147 3335.33274 3085.77996 113.54355 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.85808940 eV + + energy without entropy= -554.85808940 energy(sigma->0) = -554.85808940 +--------------------------------------- Iteration 4746( 1) --------------------------------------- +--------------------------------------- Iteration 4746( 2) --------------------------------------- +--------------------------------------- Iteration 4746( 3) --------------------------------------- +--------------------------------------- Iteration 4746( 4) --------------------------------------- +--------------------------------------- Iteration 4746( 5) --------------------------------------- +--------------------------------------- Iteration 4746( 6) --------------------------------------- +--------------------------------------- Iteration 4746( 7) --------------------------------------- +--------------------------------------- Iteration 4746( 8) --------------------------------------- +--------------------------------------- Iteration 4746( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4913.31242 -4536.49966 -4799.80644 225.67292 362.77893 71.01217 + Hartree 3036.37903 3314.84746 3106.85516 113.47014 183.30514 -0.15535 + E(xc) -1798.86534 -1798.53357 -1798.35849 -0.22354 0.00656 0.31751 + Local -3850.16105 -4502.45491 -4043.54898 -331.35665 -531.91441 -69.33425 + n-local -413.12076 -408.78238 -413.86791 8.64553 9.70301 2.31109 + augment 215.85503 214.29322 215.13352 -1.06327 -1.89114 -0.52426 + Kinetic 7210.83903 7180.35440 7193.02516 -13.48749 -34.18708 -10.77232 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4748( 3) --------------------------------------- +--------------------------------------- Iteration 4748( 4) --------------------------------------- +--------------------------------------- Iteration 4748( 5) --------------------------------------- +--------------------------------------- Iteration 4748( 6) --------------------------------------- +--------------------------------------- Iteration 4748( 7) --------------------------------------- +--------------------------------------- Iteration 4748( 8) --------------------------------------- +--------------------------------------- Iteration 4748( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4935.80637 -4570.15244 -4750.32819 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+--------------------------------------- Iteration 4749( 5) --------------------------------------- +--------------------------------------- Iteration 4749( 6) --------------------------------------- +--------------------------------------- Iteration 4749( 7) --------------------------------------- +--------------------------------------- Iteration 4749( 8) --------------------------------------- +--------------------------------------- Iteration 4749( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.32493 -4587.90141 -4717.15354 235.46529 358.95881 141.24108 + Hartree 3026.47569 3262.85722 3148.47911 115.76009 196.19898 34.07206 + E(xc) -1798.46745 -1798.48134 -1798.17481 -0.28786 0.06698 0.24147 + Local -3796.93894 -4397.05151 -4163.72555 -342.39638 -545.11826 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Iteration 4750( 7) --------------------------------------- +--------------------------------------- Iteration 4750( 8) --------------------------------------- +--------------------------------------- Iteration 4750( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.01863 -4606.43141 -4682.46865 238.56014 361.31689 165.43849 + Hartree 3017.78303 3243.42852 3160.87361 114.33816 196.42727 47.13329 + E(xc) -1798.02242 -1798.24250 -1797.90198 -0.35112 0.05909 0.20759 + Local -3758.91888 -4358.63922 -4208.16473 -343.58156 -547.81453 -207.43210 + n-local -419.74853 -407.11666 -410.81760 10.06810 7.82448 5.62260 + augment 216.19265 214.19319 214.73516 -1.06352 -1.53819 -0.80780 + Kinetic 7212.06189 7178.01886 7186.25869 -12.69845 -28.06492 -13.68097 + Fock 0.00000 0.00000 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energy TOTEN = -555.40257299 eV + + energy without entropy= -555.40257299 energy(sigma->0) = -555.40257299 +--------------------------------------- Iteration 4751( 1) --------------------------------------- +--------------------------------------- Iteration 4751( 2) --------------------------------------- +--------------------------------------- Iteration 4751( 3) --------------------------------------- +--------------------------------------- Iteration 4751( 4) --------------------------------------- +--------------------------------------- Iteration 4751( 5) --------------------------------------- +--------------------------------------- Iteration 4751( 6) --------------------------------------- +--------------------------------------- Iteration 4751( 7) --------------------------------------- +--------------------------------------- Iteration 4751( 8) --------------------------------------- +--------------------------------------- Iteration 4751( 9) 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4) --------------------------------------- +--------------------------------------- Iteration 4753( 5) --------------------------------------- +--------------------------------------- Iteration 4753( 6) --------------------------------------- +--------------------------------------- Iteration 4753( 7) --------------------------------------- +--------------------------------------- Iteration 4753( 8) --------------------------------------- +--------------------------------------- Iteration 4753( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5073.21295 -4667.87928 -4600.40456 233.16338 371.89494 214.23300 + Hartree 2992.28251 3189.34001 3187.73546 99.85881 188.11775 77.63210 + E(xc) -1796.71897 -1797.48124 -1797.05733 -0.58368 0.01333 0.11516 + Local -3663.30584 -4242.97580 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Iteration 4754( 6) --------------------------------------- +--------------------------------------- Iteration 4754( 7) --------------------------------------- +--------------------------------------- Iteration 4754( 8) --------------------------------------- +--------------------------------------- Iteration 4754( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.00777 -4693.08810 -4587.81436 222.79860 372.98926 218.17426 + Hartree 2987.65673 3172.90022 3192.00908 92.91641 183.63186 82.46972 + E(xc) -1796.36717 -1797.21257 -1796.78005 -0.63174 0.00800 0.10285 + Local -3653.19399 -4201.86153 -4326.01709 -306.54133 -543.56489 -293.61760 + n-local -426.83316 -405.33040 -406.48276 12.99288 9.72549 7.66765 + augment 216.28928 213.93813 214.00473 -0.83208 -1.67519 -0.89948 + 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Iteration 4756( 1) --------------------------------------- +--------------------------------------- Iteration 4756( 2) --------------------------------------- +--------------------------------------- Iteration 4756( 3) --------------------------------------- +--------------------------------------- Iteration 4756( 4) --------------------------------------- +--------------------------------------- Iteration 4756( 5) --------------------------------------- +--------------------------------------- Iteration 4756( 6) --------------------------------------- +--------------------------------------- Iteration 4756( 7) --------------------------------------- +--------------------------------------- Iteration 4756( 8) --------------------------------------- +--------------------------------------- Iteration 4756( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4757( 3) --------------------------------------- +--------------------------------------- Iteration 4757( 4) --------------------------------------- +--------------------------------------- Iteration 4757( 5) --------------------------------------- +--------------------------------------- Iteration 4757( 6) --------------------------------------- +--------------------------------------- Iteration 4757( 7) --------------------------------------- +--------------------------------------- Iteration 4757( 8) --------------------------------------- +--------------------------------------- Iteration 4757( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.52880 -4795.79435 -4597.98783 164.74319 362.67700 195.37985 + Hartree 2987.87010 3123.74400 3187.38358 71.16294 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--------------------------------------- +--------------------------------------- Iteration 4759( 8) --------------------------------------- +--------------------------------------- Iteration 4759( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.72357 -4875.18204 -4629.96952 111.95274 345.03315 165.27719 + Hartree 2997.65485 3091.95132 3176.00142 58.76733 160.53209 66.41642 + E(xc) -1794.14613 -1794.45192 -1794.36309 -0.54316 0.07217 0.11213 + Local -3773.82440 -3948.21752 -4269.62955 -171.76819 -491.43668 -229.36308 + n-local -421.46237 -417.52422 -410.92711 7.56066 9.40639 5.11409 + augment 215.31098 214.66928 214.16484 0.11323 -1.85053 -0.40073 + Kinetic 7185.19464 7172.73497 7169.52714 9.87698 -31.83378 -5.22463 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4761( 3) --------------------------------------- +--------------------------------------- Iteration 4761( 4) --------------------------------------- +--------------------------------------- Iteration 4761( 5) --------------------------------------- +--------------------------------------- Iteration 4761( 6) --------------------------------------- +--------------------------------------- Iteration 4761( 7) --------------------------------------- +--------------------------------------- Iteration 4761( 8) --------------------------------------- +--------------------------------------- Iteration 4761( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4880.12819 -4935.13041 -4667.17463 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--------------------------------------- +--------------------------------------- Iteration 4763( 8) --------------------------------------- +--------------------------------------- Iteration 4763( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4830.41807 -4955.56630 -4701.30844 27.59929 280.69501 117.28864 + Hartree 3025.58002 3057.52341 3158.34359 49.34092 131.99736 47.78557 + E(xc) -1793.88913 -1793.70707 -1793.69604 -0.28356 0.10603 0.11054 + Local -3915.58570 -3837.96082 -4186.94147 -86.37558 -400.42343 -166.42452 + n-local -411.87645 -421.64939 -414.43512 0.66352 7.65763 3.54150 + augment 214.11126 214.87282 214.37579 0.76802 -1.77179 -0.05173 + Kinetic 7172.23001 7174.92555 7173.73278 17.35911 -31.20757 -0.95896 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4765( 3) --------------------------------------- +--------------------------------------- Iteration 4765( 4) --------------------------------------- +--------------------------------------- Iteration 4765( 5) --------------------------------------- +--------------------------------------- Iteration 4765( 6) --------------------------------------- +--------------------------------------- Iteration 4765( 7) --------------------------------------- +--------------------------------------- Iteration 4765( 8) --------------------------------------- +--------------------------------------- Iteration 4765( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4833.67957 -4928.62096 -4726.82752 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Iteration 4767( 7) --------------------------------------- +--------------------------------------- Iteration 4767( 8) --------------------------------------- +--------------------------------------- Iteration 4767( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4892.06465 -4853.46417 -4741.59435 51.34761 203.32512 128.94536 + Hartree 3007.91280 3099.08729 3131.43891 65.74250 82.52585 58.44603 + E(xc) -1793.73736 -1793.96512 -1793.78575 -0.20624 0.01094 0.20893 + Local -3839.00781 -3978.01869 -4121.39023 -126.45744 -274.61350 -189.03018 + n-local -415.89565 -416.16980 -414.90022 0.37823 7.14899 3.12655 + augment 214.16420 214.40594 214.54833 0.69359 -1.59551 -0.25858 + Kinetic 7172.41195 7170.39498 7178.04979 16.12097 -28.95242 -5.35958 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4769( 2) --------------------------------------- +--------------------------------------- Iteration 4769( 3) --------------------------------------- +--------------------------------------- Iteration 4769( 4) --------------------------------------- +--------------------------------------- Iteration 4769( 5) --------------------------------------- +--------------------------------------- Iteration 4769( 6) --------------------------------------- +--------------------------------------- Iteration 4769( 7) --------------------------------------- +--------------------------------------- Iteration 4769( 8) --------------------------------------- +--------------------------------------- Iteration 4769( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4770( 3) --------------------------------------- +--------------------------------------- Iteration 4770( 4) --------------------------------------- +--------------------------------------- Iteration 4770( 5) --------------------------------------- +--------------------------------------- Iteration 4770( 6) --------------------------------------- +--------------------------------------- Iteration 4770( 7) --------------------------------------- +--------------------------------------- Iteration 4770( 8) --------------------------------------- +--------------------------------------- Iteration 4770( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5015.87121 -4678.24997 -4753.77937 140.86740 169.07360 182.44344 + Hartree 2965.81725 3182.99871 3125.50797 92.95311 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.36702487 eV + + energy without entropy= -554.36702487 energy(sigma->0) = -554.36702487 +--------------------------------------- Iteration 4772( 1) --------------------------------------- +--------------------------------------- Iteration 4772( 2) --------------------------------------- +--------------------------------------- Iteration 4772( 3) --------------------------------------- +--------------------------------------- Iteration 4772( 4) --------------------------------------- +--------------------------------------- Iteration 4772( 5) --------------------------------------- +--------------------------------------- Iteration 4772( 6) --------------------------------------- +--------------------------------------- Iteration 4772( 7) --------------------------------------- +--------------------------------------- Iteration 4772( 8) --------------------------------------- +--------------------------------------- Iteration 4772( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5070.70028 -4572.33578 -4763.79449 200.91471 152.02607 222.09146 + Hartree 2943.12829 3234.81440 3137.11856 113.11527 40.42151 63.92354 + E(xc) -1795.19852 -1796.03904 -1795.52678 -0.44851 -0.20778 0.10558 + Local -3605.57518 -4383.32794 -4106.47614 -311.84769 -179.19403 -276.13954 + n-local -423.10145 -402.67351 -413.34659 8.18149 9.06995 9.14621 + augment 215.04491 213.41381 214.73378 0.02090 -1.62033 -1.16044 + Kinetic 7190.16276 7166.31206 7188.44924 8.13197 -28.27238 -18.97982 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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4774( 2) --------------------------------------- +--------------------------------------- Iteration 4774( 3) --------------------------------------- +--------------------------------------- Iteration 4774( 4) --------------------------------------- +--------------------------------------- Iteration 4774( 5) --------------------------------------- +--------------------------------------- Iteration 4774( 6) --------------------------------------- +--------------------------------------- Iteration 4774( 7) --------------------------------------- +--------------------------------------- Iteration 4774( 8) --------------------------------------- +--------------------------------------- Iteration 4774( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5079.46755 -4520.25293 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Iteration 4776( 6) --------------------------------------- +--------------------------------------- Iteration 4776( 7) --------------------------------------- +--------------------------------------- Iteration 4776( 8) --------------------------------------- +--------------------------------------- Iteration 4776( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5042.77054 -4527.74204 -4777.17865 254.53797 130.55102 239.71960 + Hartree 2960.90366 3259.49891 3158.09859 152.89699 49.52567 49.34744 + E(xc) -1796.09651 -1796.35929 -1796.09923 -0.37435 0.01994 0.03548 + Local -3649.99982 -4450.65200 -4116.82591 -403.69055 -169.74373 -274.41657 + n-local -421.32467 -405.65342 -415.65085 7.96774 5.24828 11.71997 + augment 215.69526 213.46951 215.07196 -0.13103 -1.55578 -1.49868 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.34725439 eV + + energy without entropy= -554.34725439 energy(sigma->0) = -554.34725439 +--------------------------------------- Iteration 4777( 1) --------------------------------------- +--------------------------------------- Iteration 4777( 2) --------------------------------------- +--------------------------------------- Iteration 4777( 3) --------------------------------------- +--------------------------------------- Iteration 4777( 4) --------------------------------------- +--------------------------------------- Iteration 4777( 5) --------------------------------------- +--------------------------------------- Iteration 4777( 6) --------------------------------------- +--------------------------------------- Iteration 4777( 7) --------------------------------------- +--------------------------------------- Iteration 4777( 8) --------------------------------------- +--------------------------------------- Iteration 4777( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5014.53155 -4546.14086 -4777.81082 251.12702 130.43762 228.46586 + Hartree 2979.84393 3251.32721 3156.60541 162.15921 53.97382 47.81714 + E(xc) -1796.29196 -1796.38270 -1796.25091 -0.29766 0.08451 0.08981 + Local -3696.53710 -4424.67172 -4114.66910 -410.99012 -174.54809 -262.94243 + n-local -420.42466 -406.96121 -415.37709 6.58780 4.36431 10.56175 + augment 215.80576 213.52983 215.10850 -0.07577 -1.57062 -1.43079 + Kinetic 7201.61106 7161.83488 7191.62290 5.87483 -30.25777 -23.35124 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 4778( 1) --------------------------------------- +--------------------------------------- Iteration 4778( 2) --------------------------------------- +--------------------------------------- Iteration 4778( 3) --------------------------------------- +--------------------------------------- Iteration 4778( 4) --------------------------------------- +--------------------------------------- Iteration 4778( 5) --------------------------------------- +--------------------------------------- Iteration 4778( 6) --------------------------------------- +--------------------------------------- Iteration 4778( 7) --------------------------------------- +--------------------------------------- Iteration 4778( 8) --------------------------------------- +--------------------------------------- Iteration 4778( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4779( 3) --------------------------------------- +--------------------------------------- Iteration 4779( 4) --------------------------------------- +--------------------------------------- Iteration 4779( 5) --------------------------------------- +--------------------------------------- Iteration 4779( 6) --------------------------------------- +--------------------------------------- Iteration 4779( 7) --------------------------------------- +--------------------------------------- Iteration 4779( 8) --------------------------------------- +--------------------------------------- Iteration 4779( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4962.95600 -4586.46611 -4777.69022 229.36712 137.86194 198.48672 + Hartree 3021.66956 3232.52867 3143.74298 177.19756 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--------------------------------------- +--------------------------------------- Iteration 4781( 8) --------------------------------------- +--------------------------------------- Iteration 4781( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.10896 -4602.56745 -4778.72533 205.77767 155.65525 172.22863 + Hartree 3053.53136 3223.71597 3120.94646 184.97617 56.79068 53.45066 + E(xc) -1796.39841 -1796.34864 -1796.62380 0.08263 0.11471 0.37527 + Local -3842.26852 -4342.56612 -4074.95821 -397.29436 -199.61441 -220.52717 + n-local -422.31266 -409.83128 -412.06470 -0.84931 5.55448 4.23195 + augment 216.28133 213.56078 215.14384 0.29558 -1.88455 -0.91298 + Kinetic 7206.72315 7157.95508 7191.56421 7.97527 -34.37028 -17.79546 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.21795 -4596.20818 -4781.29017 201.52227 168.52529 162.77219 + Hartree 3062.97596 3225.75695 3107.63431 186.41523 54.94258 54.96102 + E(xc) -1796.19105 -1796.27383 -1796.59324 0.12238 0.06371 0.40538 + Local -3848.31558 -4350.90399 -4057.67508 -395.37589 -209.02410 -213.74879 + n-local -424.59048 -409.22555 -410.95721 -1.66209 7.00687 3.36449 + augment 216.40045 213.45415 215.08244 0.32869 -1.98769 -0.81904 + Kinetic 7207.12625 7156.44397 7191.06825 7.99006 -35.61112 -16.26980 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.96042 -0.18366 24.04212 -0.65935 -16.08446 -9.33453 + in kB 44.14091 -0.32480 42.51695 -1.16603 -28.44435 -16.50753 + external pressure = 28.78 kB 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--------------------------------------- +--------------------------------------- Iteration 4783( 3) --------------------------------------- +--------------------------------------- Iteration 4783( 4) --------------------------------------- +--------------------------------------- Iteration 4783( 5) --------------------------------------- +--------------------------------------- Iteration 4783( 6) --------------------------------------- +--------------------------------------- Iteration 4783( 7) --------------------------------------- +--------------------------------------- Iteration 4783( 8) --------------------------------------- +--------------------------------------- Iteration 4783( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4960.67972 -4580.58645 -4786.70783 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0.072480 -0.251221 -0.205370 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.93079378 eV + + energy without entropy= -554.93079378 energy(sigma->0) = -554.93079378 +--------------------------------------- Iteration 4785( 1) --------------------------------------- +--------------------------------------- Iteration 4785( 2) --------------------------------------- +--------------------------------------- Iteration 4785( 3) --------------------------------------- +--------------------------------------- Iteration 4785( 4) --------------------------------------- +--------------------------------------- Iteration 4785( 5) --------------------------------------- +--------------------------------------- Iteration 4785( 6) --------------------------------------- +--------------------------------------- Iteration 4785( 7) --------------------------------------- +--------------------------------------- Iteration 4785( 8) --------------------------------------- +--------------------------------------- Iteration 4785( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.73407 -4529.19592 -4811.10143 237.39331 220.73963 142.86394 + Hartree 3070.19918 3253.93279 3071.36092 188.54903 59.19724 51.90453 + E(xc) -1795.58768 -1796.14826 -1796.37791 0.01232 -0.17492 0.40795 + Local -3822.89921 -4444.09686 -3989.55439 -429.60335 -260.90976 -192.68620 + n-local -429.55929 -403.45119 -408.64486 1.25909 11.74362 2.67516 + augment 216.40831 212.79745 214.74062 0.13892 -2.17806 -0.62744 + Kinetic 7207.56138 7152.55197 7190.54752 5.72755 -37.33436 -12.37252 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4787( 3) --------------------------------------- +--------------------------------------- Iteration 4787( 4) --------------------------------------- +--------------------------------------- Iteration 4787( 5) --------------------------------------- +--------------------------------------- Iteration 4787( 6) --------------------------------------- +--------------------------------------- Iteration 4787( 7) --------------------------------------- +--------------------------------------- Iteration 4787( 8) --------------------------------------- +--------------------------------------- Iteration 4787( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4997.62356 -4470.36467 -4854.05633 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Iteration 4789( 7) --------------------------------------- +--------------------------------------- Iteration 4789( 8) --------------------------------------- +--------------------------------------- Iteration 4789( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4988.39752 -4430.84264 -4901.59899 338.85435 261.78739 115.78910 + Hartree 3067.08873 3284.39601 3052.99550 200.01754 94.18225 29.64562 + E(xc) -1795.30120 -1796.07591 -1795.74894 -0.27740 -0.27141 0.24266 + Local -3818.57935 -4566.29150 -3888.43081 -531.89055 -339.02180 -145.78985 + n-local -425.72651 -394.05726 -412.62956 8.42745 12.46871 3.99027 + augment 215.68019 211.61840 214.44026 -0.39329 -1.84103 -0.44034 + Kinetic 7207.64739 7147.97984 7192.44993 -0.65152 -32.33852 -7.34699 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -553.77886693 eV + + energy without entropy= -553.77886693 energy(sigma->0) = -553.77886693 +--------------------------------------- Iteration 4790( 1) --------------------------------------- +--------------------------------------- Iteration 4790( 2) --------------------------------------- +--------------------------------------- Iteration 4790( 3) --------------------------------------- +--------------------------------------- Iteration 4790( 4) --------------------------------------- +--------------------------------------- Iteration 4790( 5) --------------------------------------- +--------------------------------------- Iteration 4790( 6) --------------------------------------- +--------------------------------------- Iteration 4790( 7) --------------------------------------- +--------------------------------------- Iteration 4790( 8) --------------------------------------- +--------------------------------------- Iteration 4790( 9) 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Iteration 4792( 4) --------------------------------------- +--------------------------------------- Iteration 4792( 5) --------------------------------------- +--------------------------------------- Iteration 4792( 6) --------------------------------------- +--------------------------------------- Iteration 4792( 7) --------------------------------------- +--------------------------------------- Iteration 4792( 8) --------------------------------------- +--------------------------------------- Iteration 4792( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4957.02057 -4443.45888 -4939.34463 371.72635 228.70557 89.87325 + Hartree 3072.80795 3263.55787 3051.76851 213.75835 113.74336 14.28000 + E(xc) -1794.95234 -1795.50151 -1795.07582 -0.27613 -0.00477 0.10046 + Local 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Iteration 4793( 6) --------------------------------------- +--------------------------------------- Iteration 4793( 7) --------------------------------------- +--------------------------------------- Iteration 4793( 8) --------------------------------------- +--------------------------------------- Iteration 4793( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4949.22886 -4464.05131 -4936.51967 369.71631 213.17083 80.89827 + Hartree 3074.07649 3252.93528 3051.01826 218.17967 115.84578 12.78755 + E(xc) -1794.89239 -1795.31247 -1794.96173 -0.24119 0.08374 0.10734 + Local -3863.36180 -4499.20698 -3856.40230 -579.70465 -321.71346 -97.14462 + n-local -421.93613 -396.53569 -415.80933 8.49252 4.43596 4.59940 + augment 215.46249 211.45636 214.34830 -0.56012 -1.16327 -0.31125 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.38705258 eV + + energy without entropy= -554.38705258 energy(sigma->0) = -554.38705258 +--------------------------------------- Iteration 4794( 1) --------------------------------------- +--------------------------------------- Iteration 4794( 2) --------------------------------------- +--------------------------------------- Iteration 4794( 3) --------------------------------------- +--------------------------------------- Iteration 4794( 4) --------------------------------------- +--------------------------------------- Iteration 4794( 5) --------------------------------------- +--------------------------------------- Iteration 4794( 6) --------------------------------------- +--------------------------------------- Iteration 4794( 7) --------------------------------------- +--------------------------------------- Iteration 4794( 8) --------------------------------------- +--------------------------------------- Iteration 4794( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.61744 -4488.72265 -4924.81976 362.53957 199.51837 73.91736 + Hartree 3073.67817 3243.74284 3050.26090 222.03270 116.46689 13.41880 + E(xc) -1794.93142 -1795.21583 -1794.97581 -0.19821 0.16445 0.13230 + Local -3866.54867 -4466.19557 -3866.48505 -577.74962 -310.08342 -91.68395 + n-local -421.47209 -398.80020 -414.99644 7.58856 2.84561 3.94331 + augment 215.53276 211.64221 214.30118 -0.52551 -1.07511 -0.28213 + Kinetic 7206.67883 7144.00785 7188.17560 -4.27694 -23.73442 -3.31293 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 4795( 1) --------------------------------------- +--------------------------------------- Iteration 4795( 2) --------------------------------------- +--------------------------------------- Iteration 4795( 3) --------------------------------------- +--------------------------------------- Iteration 4795( 4) --------------------------------------- +--------------------------------------- Iteration 4795( 5) --------------------------------------- +--------------------------------------- Iteration 4795( 6) --------------------------------------- +--------------------------------------- Iteration 4795( 7) --------------------------------------- +--------------------------------------- Iteration 4795( 8) --------------------------------------- +--------------------------------------- Iteration 4795( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4796( 3) --------------------------------------- +--------------------------------------- Iteration 4796( 4) --------------------------------------- +--------------------------------------- Iteration 4796( 5) --------------------------------------- +--------------------------------------- Iteration 4796( 6) --------------------------------------- +--------------------------------------- Iteration 4796( 7) --------------------------------------- +--------------------------------------- Iteration 4796( 8) --------------------------------------- +--------------------------------------- Iteration 4796( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4955.37008 -4539.45157 -4877.01324 340.24613 186.59224 71.50454 + Hartree 3065.16756 3234.87413 3050.58663 227.38969 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+-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.37474114 eV + + energy without entropy= -554.37474114 energy(sigma->0) = -554.37474114 +--------------------------------------- Iteration 4798( 1) --------------------------------------- +--------------------------------------- Iteration 4798( 2) --------------------------------------- +--------------------------------------- Iteration 4798( 3) --------------------------------------- +--------------------------------------- Iteration 4798( 4) --------------------------------------- +--------------------------------------- Iteration 4798( 5) --------------------------------------- +--------------------------------------- Iteration 4798( 6) --------------------------------------- +--------------------------------------- Iteration 4798( 7) --------------------------------------- +--------------------------------------- Iteration 4798( 8) --------------------------------------- +--------------------------------------- Iteration 4798( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4991.60401 -4580.09024 -4807.80142 319.55542 205.43402 84.27349 + Hartree 3043.88592 3238.09790 3056.11265 229.05424 122.77732 24.74832 + E(xc) -1795.84887 -1795.78214 -1796.05265 -0.08440 0.35978 0.15135 + Local -3791.88230 -4377.01207 -3979.09724 -547.91280 -322.50398 -111.27331 + n-local -421.32995 -407.00248 -406.56153 4.17454 0.79131 3.76449 + augment 215.95457 212.79284 213.86853 -0.29159 -1.16813 -0.34193 + Kinetic 7210.78085 7156.36728 7181.57538 -1.36806 -25.23763 -4.96060 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4800( 3) --------------------------------------- +--------------------------------------- Iteration 4800( 4) --------------------------------------- +--------------------------------------- Iteration 4800( 5) --------------------------------------- +--------------------------------------- Iteration 4800( 6) --------------------------------------- +--------------------------------------- Iteration 4800( 7) --------------------------------------- +--------------------------------------- Iteration 4800( 8) --------------------------------------- +--------------------------------------- Iteration 4800( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.74881 -4607.40844 -4734.75978 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4802( 7) --------------------------------------- +--------------------------------------- Iteration 4802( 8) --------------------------------------- +--------------------------------------- Iteration 4802( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5092.50845 -4624.86089 -4677.13975 299.26245 333.73868 101.20336 + Hartree 2985.79048 3246.44191 3088.86773 218.99455 157.38388 7.17910 + E(xc) -1796.18994 -1796.33365 -1796.78952 -0.16871 0.10094 0.05846 + Local -3634.63001 -4348.99534 -4131.78536 -518.39241 -474.94786 -105.63062 + n-local -427.31788 -412.48174 -400.87404 4.62013 8.67608 5.82011 + augment 216.50873 214.11844 213.64350 -0.17480 -1.88529 -0.49104 + Kinetic 7210.93595 7171.58912 7171.87596 1.78075 -33.46036 -7.36778 + Fock 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5102.92285 -4631.21871 -4660.87795 297.67650 368.78515 96.62276 + Hartree 2977.52534 3244.48488 3099.19401 214.95195 168.12099 -4.16830 + E(xc) -1796.31124 -1796.53407 -1796.94452 -0.18408 0.02899 0.01719 + Local -3615.63557 -4341.63119 -4157.59862 -512.33520 -518.07694 -88.72090 + n-local -427.33072 -412.45020 -400.56885 4.75523 10.80745 6.52063 + augment 216.48046 214.29018 213.59504 -0.17869 -2.07021 -0.53523 + Kinetic 7210.55613 7174.92463 7171.21009 1.91677 -35.74517 -7.75700 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 19.13436 8.63834 24.78200 6.60248 -8.14974 1.97914 + in kB 33.83790 15.27636 43.82539 11.67607 -14.41230 3.49999 + external pressure = 30.98 kB Pullay 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--------------------------------------- +--------------------------------------- Iteration 4804( 3) --------------------------------------- +--------------------------------------- Iteration 4804( 4) --------------------------------------- +--------------------------------------- Iteration 4804( 5) --------------------------------------- +--------------------------------------- Iteration 4804( 6) --------------------------------------- +--------------------------------------- Iteration 4804( 7) --------------------------------------- +--------------------------------------- Iteration 4804( 8) --------------------------------------- +--------------------------------------- Iteration 4804( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.49918 -4636.93554 -4655.12961 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drift: -0.026513 0.336829 0.029556 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.87772958 eV + + energy without entropy= -554.87772958 energy(sigma->0) = -554.87772958 +--------------------------------------- Iteration 4806( 1) --------------------------------------- +--------------------------------------- Iteration 4806( 2) --------------------------------------- +--------------------------------------- Iteration 4806( 3) --------------------------------------- +--------------------------------------- Iteration 4806( 4) --------------------------------------- +--------------------------------------- Iteration 4806( 5) --------------------------------------- +--------------------------------------- Iteration 4806( 6) --------------------------------------- +--------------------------------------- Iteration 4806( 7) --------------------------------------- +--------------------------------------- Iteration 4806( 8) --------------------------------------- +--------------------------------------- Iteration 4806( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5081.92116 -4648.33435 -4671.30197 304.35945 427.85355 62.33288 + Hartree 2974.05038 3228.12996 3117.08023 209.72807 187.28803 -37.39601 + E(xc) -1796.43525 -1796.75162 -1796.86219 -0.17936 -0.07392 -0.08192 + Local -3629.39208 -4308.23110 -4168.62123 -511.92022 -591.56210 -20.64252 + n-local -424.96463 -410.76122 -403.46736 5.32262 14.11308 7.88244 + augment 216.04333 214.43410 213.67222 -0.25434 -2.41170 -0.62124 + Kinetic 7206.81683 7179.23939 7172.76564 0.73390 -40.31022 -7.76792 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4808( 3) --------------------------------------- +--------------------------------------- Iteration 4808( 4) --------------------------------------- +--------------------------------------- Iteration 4808( 5) --------------------------------------- +--------------------------------------- Iteration 4808( 6) --------------------------------------- +--------------------------------------- Iteration 4808( 7) --------------------------------------- +--------------------------------------- Iteration 4808( 8) --------------------------------------- +--------------------------------------- Iteration 4808( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5047.97292 -4658.61483 -4706.07816 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Iteration 4810( 7) --------------------------------------- +--------------------------------------- Iteration 4810( 8) --------------------------------------- +--------------------------------------- Iteration 4810( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5019.90702 -4660.59867 -4738.24700 337.13947 386.88416 -11.52629 + Hartree 2993.31641 3202.74303 3108.67504 229.46604 173.50668 -51.82701 + E(xc) -1796.24937 -1796.46555 -1796.32623 -0.07275 0.14481 0.05944 + Local -3705.87567 -4268.19108 -4100.93493 -563.23788 -539.78376 60.39089 + n-local -419.83078 -408.60287 -408.45872 5.32226 10.46426 3.98797 + augment 215.26576 213.93833 213.91326 -0.41792 -2.28367 -0.33207 + Kinetic 7200.36969 7174.44316 7180.78914 -2.36269 -41.18838 -4.29696 + Fock 0.00000 0.00000 0.00000 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free energy TOTEN = -554.62980593 eV + + energy without entropy= -554.62980593 energy(sigma->0) = -554.62980593 +--------------------------------------- Iteration 4811( 1) --------------------------------------- +--------------------------------------- Iteration 4811( 2) --------------------------------------- +--------------------------------------- Iteration 4811( 3) --------------------------------------- +--------------------------------------- Iteration 4811( 4) --------------------------------------- +--------------------------------------- Iteration 4811( 5) --------------------------------------- +--------------------------------------- Iteration 4811( 6) --------------------------------------- +--------------------------------------- Iteration 4811( 7) --------------------------------------- +--------------------------------------- Iteration 4811( 8) --------------------------------------- +--------------------------------------- Iteration 4811( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.99970 -4656.28852 -4750.07145 348.71418 372.34088 -27.66658 + Hartree 2997.72454 3199.63263 3106.32314 237.44061 168.70372 -52.18080 + E(xc) -1796.32074 -1796.56440 -1796.37086 -0.05039 0.21659 0.10436 + Local -3718.10803 -4268.09766 -4088.23479 -582.60882 -521.71014 75.07864 + n-local -419.06425 -407.16969 -408.81436 5.28079 9.15249 2.76366 + augment 215.11977 213.69368 213.94978 -0.46475 -2.22338 -0.23554 + Kinetic 7199.92381 7173.15570 7183.78685 -3.15588 -41.05038 -3.25545 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 24.04822 15.13455 17.34112 5.15574 -14.57022 -5.39171 + in kB 42.52775 26.76449 30.66667 9.11759 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--------------------------------------- +--------------------------------------- Iteration 4814( 6) --------------------------------------- +--------------------------------------- Iteration 4814( 7) --------------------------------------- +--------------------------------------- Iteration 4814( 8) --------------------------------------- +--------------------------------------- Iteration 4814( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5021.18602 -4624.41599 -4763.53434 395.92418 364.92000 -55.83903 + Hartree 2994.24467 3203.68308 3110.36083 261.29178 169.55331 -57.57557 + E(xc) -1796.47023 -1796.91767 -1796.49792 -0.06228 0.29385 0.14180 + Local -3706.65574 -4299.74601 -4082.47179 -652.28574 -516.59939 107.03245 + n-local -419.06962 -402.92840 -410.18644 6.72319 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--------------------------------------- +--------------------------------------- Iteration 4815( 8) --------------------------------------- +--------------------------------------- Iteration 4815( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5035.24520 -4610.97676 -4757.74541 416.45067 375.70153 -59.00619 + Hartree 2986.18858 3209.53416 3117.08052 268.41428 176.44214 -62.56477 + E(xc) -1796.44662 -1796.94717 -1796.48513 -0.10076 0.28227 0.11908 + Local -3685.02794 -4318.30044 -4095.53402 -678.98639 -534.19375 115.98655 + n-local -420.02409 -402.52411 -410.71727 7.77515 8.24218 1.56818 + augment 215.11609 213.07968 214.32772 -0.70449 -2.15997 -0.15628 + Kinetic 7199.81086 7168.14323 7191.31288 -6.58754 -40.01023 -2.55447 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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TOTEN = -554.59989804 eV + + energy without entropy= -554.59989804 energy(sigma->0) = -554.59989804 +--------------------------------------- Iteration 4816( 1) --------------------------------------- +--------------------------------------- Iteration 4816( 2) --------------------------------------- +--------------------------------------- Iteration 4816( 3) --------------------------------------- +--------------------------------------- Iteration 4816( 4) --------------------------------------- +--------------------------------------- Iteration 4816( 5) --------------------------------------- +--------------------------------------- Iteration 4816( 6) --------------------------------------- +--------------------------------------- Iteration 4816( 7) --------------------------------------- +--------------------------------------- Iteration 4816( 8) --------------------------------------- +--------------------------------------- Iteration 4816( 9) --------------------------------------- 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2) --------------------------------------- +--------------------------------------- Iteration 4817( 3) --------------------------------------- +--------------------------------------- Iteration 4817( 4) --------------------------------------- +--------------------------------------- Iteration 4817( 5) --------------------------------------- +--------------------------------------- Iteration 4817( 6) --------------------------------------- +--------------------------------------- Iteration 4817( 7) --------------------------------------- +--------------------------------------- Iteration 4817( 8) --------------------------------------- +--------------------------------------- Iteration 4817( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5072.23811 -4587.21219 -4726.65656 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drift: 0.169562 0.096801 -0.218094 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.87228022 eV + + energy without entropy= -554.87228022 energy(sigma->0) = -554.87228022 +--------------------------------------- Iteration 4819( 1) --------------------------------------- +--------------------------------------- Iteration 4819( 2) --------------------------------------- +--------------------------------------- Iteration 4819( 3) --------------------------------------- +--------------------------------------- Iteration 4819( 4) --------------------------------------- +--------------------------------------- Iteration 4819( 5) --------------------------------------- +--------------------------------------- Iteration 4819( 6) --------------------------------------- +--------------------------------------- Iteration 4819( 7) --------------------------------------- +--------------------------------------- Iteration 4819( 8) --------------------------------------- +--------------------------------------- Iteration 4819( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.25703 -4576.24844 -4678.65024 498.28062 447.77740 -55.62954 + Hartree 2950.19149 3233.80803 3170.64483 294.95956 222.10025 -96.00047 + E(xc) -1796.74566 -1797.33085 -1796.99245 -0.27846 0.20157 -0.12931 + Local -3582.14647 -4377.71263 -4226.01043 -783.74318 -651.43820 153.14430 + n-local -422.56763 -402.10365 -407.94914 12.27417 10.39104 5.75429 + augment 215.50182 213.00636 214.31795 -0.97473 -2.20091 -0.46097 + Kinetic 7204.70288 7166.99063 7192.63157 -9.35542 -38.74703 -6.19707 + Fock 0.00000 0.00000 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Iteration 4821( 1) --------------------------------------- +--------------------------------------- Iteration 4821( 2) --------------------------------------- +--------------------------------------- Iteration 4821( 3) --------------------------------------- +--------------------------------------- Iteration 4821( 4) --------------------------------------- +--------------------------------------- Iteration 4821( 5) --------------------------------------- +--------------------------------------- Iteration 4821( 6) --------------------------------------- +--------------------------------------- Iteration 4821( 7) --------------------------------------- +--------------------------------------- Iteration 4821( 8) --------------------------------------- +--------------------------------------- Iteration 4821( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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-0.016538 0.075686 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.62220634 eV + + energy without entropy= -554.62220634 energy(sigma->0) = -554.62220634 +--------------------------------------- Iteration 4824( 1) --------------------------------------- +--------------------------------------- Iteration 4824( 2) --------------------------------------- +--------------------------------------- Iteration 4824( 3) --------------------------------------- +--------------------------------------- Iteration 4824( 4) --------------------------------------- +--------------------------------------- Iteration 4824( 5) --------------------------------------- +--------------------------------------- Iteration 4824( 6) --------------------------------------- +--------------------------------------- Iteration 4824( 7) --------------------------------------- +--------------------------------------- Iteration 4824( 8) --------------------------------------- +--------------------------------------- Iteration 4824( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5054.88556 -4654.44406 -4610.32623 504.96852 489.37433 -60.54533 + Hartree 2992.91612 3196.65842 3199.22134 322.15442 254.58942 -108.29295 + E(xc) -1797.11591 -1797.76319 -1797.42380 -0.15723 0.28779 -0.22411 + Local -3675.36584 -4265.08835 -4320.04285 -821.64143 -727.07463 171.16673 + n-local -422.77165 -402.62355 -405.46643 9.41672 9.57801 7.26210 + augment 215.66164 213.17415 214.08647 -0.69497 -2.14922 -0.51294 + Kinetic 7208.46761 7170.72313 7190.20997 -5.66618 -38.13700 -6.07951 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4826( 3) --------------------------------------- +--------------------------------------- Iteration 4826( 4) --------------------------------------- +--------------------------------------- Iteration 4826( 5) --------------------------------------- +--------------------------------------- Iteration 4826( 6) --------------------------------------- +--------------------------------------- Iteration 4826( 7) --------------------------------------- +--------------------------------------- Iteration 4826( 8) --------------------------------------- +--------------------------------------- Iteration 4826( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.31402 -4713.86089 -4606.26176 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--------------------------------------- +--------------------------------------- Iteration 4827( 5) --------------------------------------- +--------------------------------------- Iteration 4827( 6) --------------------------------------- +--------------------------------------- Iteration 4827( 7) --------------------------------------- +--------------------------------------- Iteration 4827( 8) --------------------------------------- +--------------------------------------- Iteration 4827( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4954.41406 -4735.12012 -4608.39813 452.02516 486.16306 -60.84952 + Hartree 3050.88460 3174.03842 3181.95086 322.51383 251.57954 -86.56988 + E(xc) -1797.54934 -1797.77765 -1797.75321 0.07050 0.32129 -0.06982 + Local -3831.68372 -4168.18474 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Iteration 4828( 6) --------------------------------------- +--------------------------------------- Iteration 4828( 7) --------------------------------------- +--------------------------------------- Iteration 4828( 8) --------------------------------------- +--------------------------------------- Iteration 4828( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4928.63530 -4744.72555 -4614.92120 437.72076 486.14632 -57.12474 + Hartree 3064.09849 3174.90172 3176.62452 319.32560 250.11604 -78.81984 + E(xc) -1797.72035 -1797.83117 -1797.87311 0.10952 0.30721 -0.02805 + Local -3870.18507 -4160.53338 -4288.30647 -759.87440 -719.13305 134.24926 + n-local -416.46382 -408.00360 -402.91793 3.22236 8.94100 4.34817 + augment 215.25629 213.39700 213.70855 -0.28157 -1.98230 -0.44226 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.64327038 eV + + energy without entropy= -554.64327038 energy(sigma->0) = -554.64327038 +--------------------------------------- Iteration 4829( 1) --------------------------------------- +--------------------------------------- Iteration 4829( 2) --------------------------------------- +--------------------------------------- Iteration 4829( 3) --------------------------------------- +--------------------------------------- Iteration 4829( 4) --------------------------------------- +--------------------------------------- Iteration 4829( 5) --------------------------------------- +--------------------------------------- Iteration 4829( 6) --------------------------------------- +--------------------------------------- Iteration 4829( 7) --------------------------------------- +--------------------------------------- Iteration 4829( 8) --------------------------------------- +--------------------------------------- Iteration 4829( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4910.72513 -4740.07052 -4626.78411 429.60270 487.97446 -52.61333 + Hartree 3072.76821 3181.33947 3171.90710 315.11611 249.51869 -72.60525 + E(xc) -1797.85707 -1797.89928 -1797.95673 0.11535 0.27756 0.01114 + Local -3896.47458 -4171.68827 -4271.92884 -747.99097 -720.00159 123.31458 + n-local -415.24404 -407.87141 -403.01595 2.91523 9.14591 3.93877 + augment 215.21105 213.34951 213.68385 -0.26481 -1.96266 -0.45239 + Kinetic 7211.12696 7175.41214 7189.45335 -1.34934 -37.54418 -6.38345 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 4830( 1) --------------------------------------- +--------------------------------------- Iteration 4830( 2) --------------------------------------- +--------------------------------------- Iteration 4830( 3) --------------------------------------- +--------------------------------------- Iteration 4830( 4) --------------------------------------- +--------------------------------------- Iteration 4830( 5) --------------------------------------- +--------------------------------------- Iteration 4830( 6) --------------------------------------- +--------------------------------------- Iteration 4830( 7) --------------------------------------- +--------------------------------------- Iteration 4830( 8) --------------------------------------- +--------------------------------------- Iteration 4830( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4831( 3) --------------------------------------- +--------------------------------------- Iteration 4831( 4) --------------------------------------- +--------------------------------------- Iteration 4831( 5) --------------------------------------- +--------------------------------------- Iteration 4831( 6) --------------------------------------- +--------------------------------------- Iteration 4831( 7) --------------------------------------- +--------------------------------------- Iteration 4831( 8) --------------------------------------- +--------------------------------------- Iteration 4831( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4900.04975 -4690.53673 -4665.08072 436.52463 496.30784 -44.79705 + Hartree 3079.07877 3208.11741 3163.10868 304.70729 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--------------------------------------- +--------------------------------------- Iteration 4832( 6) --------------------------------------- +--------------------------------------- Iteration 4832( 7) --------------------------------------- +--------------------------------------- Iteration 4832( 8) --------------------------------------- +--------------------------------------- Iteration 4832( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4905.95243 -4651.94995 -4688.43137 450.56420 500.49204 -42.52210 + Hartree 3078.88431 3224.97404 3158.75801 298.75430 251.95072 -69.12095 + E(xc) -1797.69418 -1797.89541 -1797.75435 -0.09763 0.11087 0.11424 + Local -3908.07496 -4297.83022 -4201.66807 -747.66659 -733.61956 110.75588 + n-local -416.43026 -404.15865 -406.27289 6.85738 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--------------------------------------- +--------------------------------------- Iteration 4833( 8) --------------------------------------- +--------------------------------------- Iteration 4833( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4917.18254 -4610.30514 -4711.36043 468.72345 501.87946 -41.09609 + Hartree 3077.84657 3241.11736 3154.93490 292.57452 251.46713 -72.29901 + E(xc) -1797.42533 -1797.78173 -1797.53209 -0.22657 0.04248 0.13814 + Local -3896.52397 -4352.44318 -4177.16553 -756.36283 -734.08796 113.32780 + n-local -418.31131 -402.45253 -408.01481 9.64530 12.28322 2.91815 + augment 215.56770 212.88215 214.10709 -0.65864 -2.00621 -0.59657 + Kinetic 7212.43889 7167.70965 7191.00830 -5.58018 -36.10787 -10.24555 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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-554.91770837 eV + + energy without entropy= -554.91770837 energy(sigma->0) = -554.91770837 +--------------------------------------- Iteration 4834( 1) --------------------------------------- +--------------------------------------- Iteration 4834( 2) --------------------------------------- +--------------------------------------- Iteration 4834( 3) --------------------------------------- +--------------------------------------- Iteration 4834( 4) --------------------------------------- +--------------------------------------- Iteration 4834( 5) --------------------------------------- +--------------------------------------- Iteration 4834( 6) --------------------------------------- +--------------------------------------- Iteration 4834( 7) --------------------------------------- +--------------------------------------- Iteration 4834( 8) --------------------------------------- +--------------------------------------- Iteration 4834( 9) --------------------------------------- + FORCE 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--------------------------------------- +--------------------------------------- Iteration 4835( 3) --------------------------------------- +--------------------------------------- Iteration 4835( 4) --------------------------------------- +--------------------------------------- Iteration 4835( 5) --------------------------------------- +--------------------------------------- Iteration 4835( 6) --------------------------------------- +--------------------------------------- Iteration 4835( 7) --------------------------------------- +--------------------------------------- Iteration 4835( 8) --------------------------------------- +--------------------------------------- Iteration 4835( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4948.23824 -4536.27918 -4746.38588 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Iteration 4837( 7) --------------------------------------- +--------------------------------------- Iteration 4837( 8) --------------------------------------- +--------------------------------------- Iteration 4837( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4980.58186 -4498.34020 -4758.33531 507.43472 440.03990 -28.20475 + Hartree 3071.65907 3265.66967 3151.16842 272.04869 221.56410 -76.47576 + E(xc) -1796.12121 -1797.16310 -1796.54848 -0.49843 -0.03278 0.20288 + Local -3830.12133 -4477.07440 -4133.25691 -766.60828 -644.25168 106.91830 + n-local -427.06664 -396.13513 -412.07739 15.44645 12.09629 3.02013 + augment 216.10747 212.36552 214.57891 -0.97560 -2.00361 -0.70037 + Kinetic 7211.60608 7156.07781 7191.59205 -8.53805 -34.72221 -13.01417 + Fock 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4842( 8) --------------------------------------- +--------------------------------------- Iteration 4842( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.41335 -4589.38599 -4719.04187 380.28332 296.42905 26.76931 + Hartree 3060.52459 3218.32527 3149.25801 262.93439 150.46988 -47.44425 + E(xc) -1794.98375 -1795.92910 -1795.73730 -0.11336 0.23252 0.18733 + Local -3810.23857 -4342.82437 -4164.61701 -643.04468 -434.64917 23.72151 + n-local -429.30315 -402.75802 -409.88829 5.32519 6.04753 4.53977 + augment 215.99399 212.85554 214.62759 -0.07494 -1.81585 -0.82475 + Kinetic 7202.55471 7156.47656 7186.86862 2.50062 -34.38335 -14.63558 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 11.90729 13.53269 18.24256 7.81055 -17.66941 -7.68666 + in kB 21.05728 23.93170 32.26080 13.81246 -31.24723 -13.59337 + external pressure = 25.75 kB Pullay stress = 0.00 kB + direct lattice vectors reciprocal lattice vectors + 9.842000008 0.000000000 0.000000000 0.101605365 0.058661885 0.000000000 + -4.921000004 8.523422031 0.000000000 0.000000000 0.117323769 0.000000000 + 0.000000000 0.000000000 10.800000191 0.000000000 0.000000000 0.092592591 + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.32271 0.00000 3.60000 2.244167 0.311395 0.945921 + 4.76534 4.67178 3.13695 -0.216003 0.500289 -1.495600 + 4.96113 8.33186 6.79974 1.746940 -0.842557 -0.527180 + -0.23514 1.73786 2.84488 -1.672733 -2.153517 -0.491015 + 2.61165 2.25669 9.64908 1.251853 3.992710 1.412981 + -3.51803 7.94079 9.60328 -0.483620 0.923370 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--------------------------------------- +--------------------------------------- Iteration 4844( 3) --------------------------------------- +--------------------------------------- Iteration 4844( 4) --------------------------------------- +--------------------------------------- Iteration 4844( 5) --------------------------------------- +--------------------------------------- Iteration 4844( 6) --------------------------------------- +--------------------------------------- Iteration 4844( 7) --------------------------------------- +--------------------------------------- Iteration 4844( 8) --------------------------------------- +--------------------------------------- Iteration 4844( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4944.82579 -4654.36976 -4716.89047 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+--------------------------------------- Iteration 4845( 5) --------------------------------------- +--------------------------------------- Iteration 4845( 6) --------------------------------------- +--------------------------------------- Iteration 4845( 7) --------------------------------------- +--------------------------------------- Iteration 4845( 8) --------------------------------------- +--------------------------------------- Iteration 4845( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4919.60263 -4679.92460 -4720.38746 312.71241 295.23480 55.96645 + Hartree 3052.87647 3203.85866 3146.48447 265.36189 130.32905 -41.88242 + E(xc) -1795.23112 -1795.42954 -1795.46405 0.09778 0.10853 0.13231 + Local -3864.05901 -4247.70865 -4159.31891 -585.38306 -408.94896 -8.75650 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--------------------------------------- +--------------------------------------- Iteration 4846( 8) --------------------------------------- +--------------------------------------- Iteration 4846( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4898.60537 -4697.80115 -4723.11033 310.18962 307.51404 59.20548 + Hartree 3048.81443 3205.27075 3148.41720 266.65953 128.84584 -44.49734 + E(xc) -1795.48779 -1795.47889 -1795.48930 0.10236 0.03036 0.11187 + Local -3878.14762 -4233.81642 -4159.04146 -584.53915 -417.80212 -8.41643 + n-local -417.85205 -413.30109 -413.06352 -0.76633 10.11274 6.41732 + augment 215.17704 213.99019 214.77597 0.34285 -2.05888 -1.03660 + Kinetic 7191.92037 7168.50084 7183.50293 7.93667 -35.84365 -17.99324 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4848( 3) --------------------------------------- +--------------------------------------- Iteration 4848( 4) --------------------------------------- +--------------------------------------- Iteration 4848( 5) --------------------------------------- +--------------------------------------- Iteration 4848( 6) --------------------------------------- +--------------------------------------- Iteration 4848( 7) --------------------------------------- +--------------------------------------- Iteration 4848( 8) --------------------------------------- +--------------------------------------- Iteration 4848( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4884.13461 -4708.72906 -4714.91783 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0.100715 0.001298 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.78954845 eV + + energy without entropy= -554.78954845 energy(sigma->0) = -554.78954845 +--------------------------------------- Iteration 4850( 1) --------------------------------------- +--------------------------------------- Iteration 4850( 2) --------------------------------------- +--------------------------------------- Iteration 4850( 3) --------------------------------------- +--------------------------------------- Iteration 4850( 4) --------------------------------------- +--------------------------------------- Iteration 4850( 5) --------------------------------------- +--------------------------------------- Iteration 4850( 6) --------------------------------------- +--------------------------------------- Iteration 4850( 7) --------------------------------------- +--------------------------------------- Iteration 4850( 8) --------------------------------------- +--------------------------------------- Iteration 4850( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4914.30989 -4690.79621 -4685.04495 403.50327 334.32572 19.56656 + Hartree 3025.57690 3225.85881 3174.38634 275.60197 125.17196 -70.12698 + E(xc) -1796.54389 -1796.46261 -1796.36319 -0.25863 -0.17348 0.09288 + Local -3838.09168 -4265.44306 -4220.41924 -677.00840 -438.19784 57.71392 + n-local -414.82864 -413.66093 -412.55511 7.42498 13.70050 6.46141 + augment 215.16916 214.53779 214.68085 -0.30177 -2.13001 -1.09109 + Kinetic 7193.58144 7178.63716 7183.65852 2.11588 -35.16086 -18.64757 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4852( 3) --------------------------------------- +--------------------------------------- Iteration 4852( 4) --------------------------------------- +--------------------------------------- Iteration 4852( 5) --------------------------------------- +--------------------------------------- Iteration 4852( 6) --------------------------------------- +--------------------------------------- Iteration 4852( 7) --------------------------------------- +--------------------------------------- Iteration 4852( 8) --------------------------------------- +--------------------------------------- Iteration 4852( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.16275 -4656.28333 -4647.25124 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Iteration 4854( 6) --------------------------------------- +--------------------------------------- Iteration 4854( 7) --------------------------------------- +--------------------------------------- Iteration 4854( 8) --------------------------------------- +--------------------------------------- Iteration 4854( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5024.15092 -4627.91970 -4617.55703 497.60978 262.54876 -85.17702 + Hartree 3006.48002 3222.56298 3211.71302 288.73077 102.17676 -100.87008 + E(xc) -1796.72682 -1797.54595 -1797.13973 -0.55239 -0.10066 0.21004 + Local -3719.75520 -4317.50318 -4321.90414 -775.43362 -350.46098 186.38526 + n-local -425.22370 -406.27296 -410.12187 14.90705 10.44795 1.97272 + augment 216.04376 214.46596 214.56934 -0.89894 -1.77617 -0.71744 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--------------------------------------- +--------------------------------------- Iteration 4855( 8) --------------------------------------- +--------------------------------------- Iteration 4855( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.16679 -4624.67245 -4607.81408 497.17886 239.07888 -111.10689 + Hartree 3004.82502 3216.15687 3219.55879 290.53497 96.78048 -108.97088 + E(xc) -1796.76747 -1797.72436 -1797.26543 -0.54443 -0.05678 0.22882 + Local -3707.35807 -4313.15158 -4339.40452 -777.09204 -323.84404 218.68358 + n-local -425.97177 -404.50269 -409.51844 14.78223 9.22312 1.02531 + augment 216.07993 214.37894 214.49745 -0.89564 -1.68225 -0.60944 + Kinetic 7200.97772 7180.23477 7183.95110 -3.28504 -28.97570 -12.69635 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4857( 2) --------------------------------------- +--------------------------------------- Iteration 4857( 3) --------------------------------------- +--------------------------------------- Iteration 4857( 4) --------------------------------------- +--------------------------------------- Iteration 4857( 5) --------------------------------------- +--------------------------------------- Iteration 4857( 6) --------------------------------------- +--------------------------------------- Iteration 4857( 7) --------------------------------------- +--------------------------------------- Iteration 4857( 8) --------------------------------------- +--------------------------------------- Iteration 4857( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4859( 5) --------------------------------------- +--------------------------------------- Iteration 4859( 6) --------------------------------------- +--------------------------------------- Iteration 4859( 7) --------------------------------------- +--------------------------------------- Iteration 4859( 8) --------------------------------------- +--------------------------------------- Iteration 4859( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4995.96774 -4706.31864 -4592.34716 397.27525 201.67664 -167.87541 + Hartree 3001.01380 3184.76403 3230.49281 275.60745 100.19472 -139.37369 + E(xc) -1796.32841 -1796.98067 -1796.94646 -0.29494 0.08897 0.12613 + Local -3739.36347 -4207.35890 -4363.21043 -671.87701 -294.88069 304.40944 + n-local -421.80916 -408.50679 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--------------------------------------- +--------------------------------------- Iteration 4860( 8) --------------------------------------- +--------------------------------------- Iteration 4860( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4977.42145 -4739.13425 -4593.95924 356.66874 213.26659 -167.75298 + Hartree 2997.47140 3177.59046 3228.14147 263.51000 108.09057 -144.14995 + E(xc) -1795.93226 -1796.42702 -1796.56090 -0.22523 0.09314 0.06704 + Local -3752.18582 -4170.44549 -4358.42934 -622.31096 -314.03952 310.07505 + n-local -420.23255 -411.14010 -404.97764 5.74324 5.67888 1.61648 + augment 215.05297 214.32079 213.88600 -0.07026 -1.46338 -0.40462 + Kinetic 7190.33789 7181.49917 7182.07994 6.33213 -27.20307 -7.97986 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4862( 3) --------------------------------------- +--------------------------------------- Iteration 4862( 4) --------------------------------------- +--------------------------------------- Iteration 4862( 5) --------------------------------------- +--------------------------------------- Iteration 4862( 6) --------------------------------------- +--------------------------------------- Iteration 4862( 7) --------------------------------------- +--------------------------------------- Iteration 4862( 8) --------------------------------------- +--------------------------------------- Iteration 4862( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4945.01210 -4796.25482 -4608.25812 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7) --------------------------------------- +--------------------------------------- Iteration 4864( 8) --------------------------------------- +--------------------------------------- Iteration 4864( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4923.96145 -4828.32501 -4636.17342 203.09899 316.21859 -137.27171 + Hartree 2971.48442 3155.22174 3210.81794 186.23212 151.59308 -141.63187 + E(xc) -1794.35048 -1794.46404 -1794.68013 -0.12452 -0.01220 -0.03694 + Local -3770.93896 -4064.55769 -4302.25715 -398.89418 -454.28581 280.73642 + n-local -414.08829 -416.74254 -408.52301 0.98265 9.38496 3.20877 + augment 213.91485 214.20095 213.82705 0.48337 -1.76312 -0.38728 + Kinetic 7173.53391 7178.20242 7179.10539 13.31043 -31.69616 -7.04373 + Fock 0.00000 0.00000 0.00000 0.00000 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Iteration 4866( 2) --------------------------------------- +--------------------------------------- Iteration 4866( 3) --------------------------------------- +--------------------------------------- Iteration 4866( 4) --------------------------------------- +--------------------------------------- Iteration 4866( 5) --------------------------------------- +--------------------------------------- Iteration 4866( 6) --------------------------------------- +--------------------------------------- Iteration 4866( 7) --------------------------------------- +--------------------------------------- Iteration 4866( 8) --------------------------------------- +--------------------------------------- Iteration 4866( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4921.41891 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--------------------------------------- +--------------------------------------- Iteration 4867( 5) --------------------------------------- +--------------------------------------- Iteration 4867( 6) --------------------------------------- +--------------------------------------- Iteration 4867( 7) --------------------------------------- +--------------------------------------- Iteration 4867( 8) --------------------------------------- +--------------------------------------- Iteration 4867( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.03012 -4815.17616 -4685.05930 158.88441 386.54212 -108.31727 + Hartree 2952.64990 3149.80035 3195.32699 137.06779 174.01628 -119.97516 + E(xc) -1794.00776 -1794.06020 -1794.05645 -0.25568 -0.10845 0.05863 + Local -3745.08608 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Iteration 4868( 6) --------------------------------------- +--------------------------------------- Iteration 4868( 7) --------------------------------------- +--------------------------------------- Iteration 4868( 8) --------------------------------------- +--------------------------------------- Iteration 4868( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4942.13365 -4795.31701 -4698.62127 164.25465 398.04656 -96.88421 + Hartree 2948.74655 3150.49096 3190.56226 130.88007 176.85265 -110.38074 + E(xc) -1794.00724 -1794.11816 -1794.04126 -0.31323 -0.12057 0.09427 + Local -3729.36327 -4088.13913 -4225.12979 -301.10479 -553.98840 207.95498 + n-local -412.86110 -414.00260 -413.29679 3.97960 13.55133 1.86490 + augment 213.71298 213.86664 214.29527 0.21290 -2.23250 -0.28770 + 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4870( 1) --------------------------------------- +--------------------------------------- Iteration 4870( 2) --------------------------------------- +--------------------------------------- Iteration 4870( 3) --------------------------------------- +--------------------------------------- Iteration 4870( 4) --------------------------------------- +--------------------------------------- Iteration 4870( 5) --------------------------------------- +--------------------------------------- Iteration 4870( 6) --------------------------------------- +--------------------------------------- Iteration 4870( 7) --------------------------------------- +--------------------------------------- Iteration 4870( 8) --------------------------------------- +--------------------------------------- Iteration 4870( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4873( 7) --------------------------------------- +--------------------------------------- Iteration 4873( 8) --------------------------------------- +--------------------------------------- Iteration 4873( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5032.60784 -4650.06125 -4736.19685 281.82460 373.44650 -17.22080 + Hartree 2948.20814 3177.71375 3173.55589 168.66048 175.61800 -58.11271 + E(xc) -1794.58165 -1795.21968 -1794.71115 -0.42846 0.06305 0.19040 + Local -3649.78457 -4246.57885 -4172.52264 -446.38326 -530.30731 74.64736 + n-local -420.83618 -404.91489 -415.89984 9.51101 10.35335 2.47115 + augment 215.04530 213.36164 214.88329 -0.53966 -2.16098 -0.41203 + Kinetic 7186.60125 7162.17230 7184.84075 -1.23668 -37.33423 -8.29245 + Fock 0.00000 0.00000 0.00000 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4) --------------------------------------- +--------------------------------------- Iteration 4876( 5) --------------------------------------- +--------------------------------------- Iteration 4876( 6) --------------------------------------- +--------------------------------------- Iteration 4876( 7) --------------------------------------- +--------------------------------------- Iteration 4876( 8) --------------------------------------- +--------------------------------------- Iteration 4876( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5057.31612 -4605.71753 -4732.02369 351.68301 351.49311 28.12568 + Hartree 2957.95545 3207.78448 3158.17939 194.74519 187.43621 -37.01235 + E(xc) -1794.78454 -1795.47234 -1795.17005 -0.45461 0.22248 0.14955 + Local -3638.22991 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Iteration 4877( 6) --------------------------------------- +--------------------------------------- Iteration 4877( 7) --------------------------------------- +--------------------------------------- Iteration 4877( 8) --------------------------------------- +--------------------------------------- Iteration 4877( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5055.99019 -4607.23754 -4726.28183 367.02337 350.47751 38.60868 + Hartree 2963.90359 3214.47727 3152.37868 199.49923 194.05550 -33.25658 + E(xc) -1794.75605 -1795.42282 -1795.25104 -0.45736 0.25766 0.12394 + Local -3645.84802 -4325.97429 -4156.86227 -554.85407 -532.63745 -2.77350 + n-local -425.82229 -406.33601 -412.25692 12.69848 5.62271 4.65662 + augment 215.91092 213.47261 214.73478 -0.97510 -1.59538 -0.66249 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.82613886 eV + + energy without entropy= -554.82613886 energy(sigma->0) = -554.82613886 +--------------------------------------- Iteration 4878( 1) --------------------------------------- +--------------------------------------- Iteration 4878( 2) --------------------------------------- +--------------------------------------- Iteration 4878( 3) --------------------------------------- +--------------------------------------- Iteration 4878( 4) --------------------------------------- +--------------------------------------- Iteration 4878( 5) --------------------------------------- +--------------------------------------- Iteration 4878( 6) --------------------------------------- +--------------------------------------- Iteration 4878( 7) --------------------------------------- +--------------------------------------- Iteration 4878( 8) --------------------------------------- +--------------------------------------- Iteration 4878( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5048.87110 -4617.16979 -4719.09319 377.92989 352.84655 46.22276 + Hartree 2971.81525 3217.63820 3147.33097 203.03087 201.06110 -30.97100 + E(xc) -1794.69328 -1795.32101 -1795.27342 -0.45374 0.28313 0.10166 + Local -3660.77589 -4320.42374 -4157.74844 -568.56099 -543.26628 -11.73497 + n-local -426.36009 -407.55301 -410.86041 12.94661 5.03884 5.16192 + augment 215.98672 213.54461 214.60395 -0.99674 -1.47705 -0.72824 + Kinetic 7197.38196 7160.55319 7179.11122 -8.35357 -29.08595 -13.38252 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 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+--------------------------------------- Iteration 4879( 1) --------------------------------------- +--------------------------------------- Iteration 4879( 2) --------------------------------------- +--------------------------------------- Iteration 4879( 3) --------------------------------------- +--------------------------------------- Iteration 4879( 4) --------------------------------------- +--------------------------------------- Iteration 4879( 5) --------------------------------------- +--------------------------------------- Iteration 4879( 6) --------------------------------------- +--------------------------------------- Iteration 4879( 7) --------------------------------------- +--------------------------------------- Iteration 4879( 8) --------------------------------------- +--------------------------------------- Iteration 4879( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 4880( 4) --------------------------------------- +--------------------------------------- Iteration 4880( 5) --------------------------------------- +--------------------------------------- Iteration 4880( 6) --------------------------------------- +--------------------------------------- Iteration 4880( 7) --------------------------------------- +--------------------------------------- Iteration 4880( 8) --------------------------------------- +--------------------------------------- Iteration 4880( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5017.98744 -4659.43784 -4700.75730 385.54917 366.25717 53.60968 + Hartree 2993.79704 3211.64678 3141.78087 208.18512 214.10581 -30.06956 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--------------------------------------- +--------------------------------------- Iteration 4881( 6) --------------------------------------- +--------------------------------------- Iteration 4881( 7) --------------------------------------- +--------------------------------------- Iteration 4881( 8) --------------------------------------- +--------------------------------------- Iteration 4881( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.62505 -4688.23589 -4689.74191 382.54332 376.40527 54.37397 + Hartree 3007.27245 3203.03745 3141.89943 210.60494 219.82790 -31.13756 + E(xc) -1794.43519 -1794.83345 -1795.09699 -0.40320 0.29214 0.05622 + Local -3746.62081 -4239.58565 -4178.38306 -582.96838 -587.09906 -17.64797 + n-local -424.65689 -411.58843 -407.34319 11.72616 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--------------------------------------- +--------------------------------------- Iteration 4882( 8) --------------------------------------- +--------------------------------------- Iteration 4882( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4973.57711 -4718.35437 -4678.65776 375.22256 388.08905 53.71348 + Hartree 3021.63386 3192.03244 3143.60418 213.24609 225.32280 -33.04546 + E(xc) -1794.34349 -1794.65182 -1794.99790 -0.37524 0.27630 0.04016 + Local -3783.49839 -4200.09736 -4190.03259 -580.25578 -604.00027 -14.61736 + n-local -423.74992 -413.03672 -406.49391 10.88199 5.53015 6.10834 + augment 215.72888 213.66618 213.93783 -0.64157 -1.34586 -0.89345 + Kinetic 7197.90946 7161.49079 7172.77687 -3.72975 -25.85145 -15.86321 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4884( 3) --------------------------------------- +--------------------------------------- Iteration 4884( 4) --------------------------------------- +--------------------------------------- Iteration 4884( 5) --------------------------------------- +--------------------------------------- Iteration 4884( 6) --------------------------------------- +--------------------------------------- Iteration 4884( 7) --------------------------------------- +--------------------------------------- Iteration 4884( 8) --------------------------------------- +--------------------------------------- Iteration 4884( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4929.44935 -4766.48868 -4663.03666 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Iteration 4886( 7) --------------------------------------- +--------------------------------------- Iteration 4886( 8) --------------------------------------- +--------------------------------------- Iteration 4886( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4899.28574 -4769.89220 -4666.48872 311.76902 439.37839 30.63190 + Hartree 3072.32210 3170.32245 3149.33805 225.67769 248.09206 -52.71931 + E(xc) -1794.36690 -1794.42490 -1794.76148 -0.09940 0.23867 -0.00932 + Local -3907.54096 -4129.43017 -4206.75398 -540.96849 -675.54735 27.51501 + n-local -420.85428 -415.47256 -407.50537 4.00734 7.18237 6.49711 + augment 215.56019 213.66436 213.86404 0.05324 -1.48680 -0.90004 + Kinetic 7198.78167 7160.65856 7171.07719 4.01852 -27.21520 -15.32733 + Fock 0.00000 0.00000 0.00000 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Iteration 4888( 2) --------------------------------------- +--------------------------------------- Iteration 4888( 3) --------------------------------------- +--------------------------------------- Iteration 4888( 4) --------------------------------------- +--------------------------------------- Iteration 4888( 5) --------------------------------------- +--------------------------------------- Iteration 4888( 6) --------------------------------------- +--------------------------------------- Iteration 4888( 7) --------------------------------------- +--------------------------------------- Iteration 4888( 8) --------------------------------------- +--------------------------------------- Iteration 4888( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4897.28019 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--------------------------------------- +--------------------------------------- Iteration 4889( 5) --------------------------------------- +--------------------------------------- Iteration 4889( 6) --------------------------------------- +--------------------------------------- Iteration 4889( 7) --------------------------------------- +--------------------------------------- Iteration 4889( 8) --------------------------------------- +--------------------------------------- Iteration 4889( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4908.50024 -4654.88744 -4714.89745 267.61675 465.82318 -22.66374 + Hartree 3087.29838 3234.29487 3123.47801 221.21599 254.08218 -88.39613 + E(xc) -1795.17613 -1795.21102 -1795.39378 0.10087 0.18469 0.02672 + Local -3915.26495 -4304.68554 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Iteration 4890( 6) --------------------------------------- +--------------------------------------- Iteration 4890( 7) --------------------------------------- +--------------------------------------- Iteration 4890( 8) --------------------------------------- +--------------------------------------- Iteration 4890( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4925.66582 -4591.17215 -4741.70986 260.72822 467.96122 -44.25833 + Hartree 3088.41132 3268.56174 3106.51984 213.97030 252.45752 -102.44490 + E(xc) -1795.43981 -1795.52038 -1795.66843 0.11325 0.16921 0.04177 + Local -3900.89431 -4400.25540 -4091.31806 -481.98331 -705.16152 149.18595 + n-local -422.31109 -410.17652 -409.60070 0.05457 9.37433 5.15000 + augment 216.04616 213.36635 214.38428 0.21745 -1.82867 -0.82040 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.37745879 eV + + energy without entropy= -554.37745879 energy(sigma->0) = -554.37745879 +--------------------------------------- Iteration 4891( 1) --------------------------------------- +--------------------------------------- Iteration 4891( 2) --------------------------------------- +--------------------------------------- Iteration 4891( 3) --------------------------------------- +--------------------------------------- Iteration 4891( 4) --------------------------------------- +--------------------------------------- Iteration 4891( 5) --------------------------------------- +--------------------------------------- Iteration 4891( 6) --------------------------------------- +--------------------------------------- Iteration 4891( 7) --------------------------------------- +--------------------------------------- Iteration 4891( 8) 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+--------------------------------------- Iteration 4894( 5) --------------------------------------- +--------------------------------------- Iteration 4894( 6) --------------------------------------- +--------------------------------------- Iteration 4894( 7) --------------------------------------- +--------------------------------------- Iteration 4894( 8) --------------------------------------- +--------------------------------------- Iteration 4894( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.94293 -4332.83523 -4883.37618 267.28270 439.74858 -98.93032 + Hartree 3093.37057 3389.70511 3022.58004 170.10137 231.74942 -130.29135 + E(xc) -1796.37216 -1796.76558 -1796.61841 0.01919 0.12186 0.13104 + Local -3843.64506 -4766.38091 -3871.94732 -436.19754 -656.55382 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Iteration 4895( 7) --------------------------------------- +--------------------------------------- Iteration 4895( 8) --------------------------------------- +--------------------------------------- Iteration 4895( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5003.53331 -4290.71245 -4917.65587 273.56711 425.43701 -95.56900 + Hartree 3094.48532 3405.18007 3004.20462 159.13535 222.92659 -124.05519 + E(xc) -1796.51125 -1796.98438 -1796.73464 -0.02822 0.09757 0.17830 + Local -3837.13938 -4821.05039 -3821.25225 -428.93704 -633.64389 221.47135 + n-local -427.60583 -399.07965 -413.99380 5.41776 9.84844 2.90660 + augment 216.91962 212.68435 215.09743 -0.46992 -1.86544 -0.83473 + Kinetic 7217.04726 7152.32581 7190.54854 -5.94132 -31.66458 -15.02351 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4897( 2) --------------------------------------- +--------------------------------------- Iteration 4897( 3) --------------------------------------- +--------------------------------------- Iteration 4897( 4) --------------------------------------- +--------------------------------------- Iteration 4897( 5) --------------------------------------- +--------------------------------------- Iteration 4897( 6) --------------------------------------- +--------------------------------------- Iteration 4897( 7) --------------------------------------- +--------------------------------------- Iteration 4897( 8) --------------------------------------- +--------------------------------------- Iteration 4897( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4898( 3) --------------------------------------- +--------------------------------------- Iteration 4898( 4) --------------------------------------- +--------------------------------------- Iteration 4898( 5) --------------------------------------- +--------------------------------------- Iteration 4898( 6) --------------------------------------- +--------------------------------------- Iteration 4898( 7) --------------------------------------- +--------------------------------------- Iteration 4898( 8) --------------------------------------- +--------------------------------------- Iteration 4898( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5012.02879 -4257.32899 -4971.66512 291.23988 369.12151 -27.07400 + Hartree 3084.69322 3413.23344 2975.99162 135.21578 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--------------------------------------- +--------------------------------------- Iteration 4899( 6) --------------------------------------- +--------------------------------------- Iteration 4899( 7) --------------------------------------- +--------------------------------------- Iteration 4899( 8) --------------------------------------- +--------------------------------------- Iteration 4899( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5011.39524 -4276.42689 -4968.00470 295.91582 346.46899 12.71242 + Hartree 3075.61161 3406.30155 2977.80858 131.22491 177.90601 -53.28526 + E(xc) -1796.48202 -1797.06705 -1796.70357 -0.16393 0.03338 0.24385 + Local -3808.86916 -4835.90647 -3746.88823 -416.05621 -511.77972 45.19915 + n-local -428.13660 -398.42524 -415.50654 10.35653 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--------------------------------------- +--------------------------------------- Iteration 4900( 8) --------------------------------------- +--------------------------------------- Iteration 4900( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5009.42011 -4307.63153 -4954.44252 299.71325 322.27475 57.21386 + Hartree 3064.06220 3396.50906 2984.53116 129.00913 165.14018 -30.16971 + E(xc) -1796.37311 -1796.90764 -1796.61007 -0.18015 0.02600 0.21793 + Local -3797.56970 -4797.85039 -3766.11147 -416.64458 -475.64499 -20.47319 + n-local -427.16225 -399.95191 -414.50038 11.00944 8.24518 5.48665 + augment 216.78338 212.93406 215.11680 -1.29667 -1.58769 -1.21984 + Kinetic 7213.08017 7155.61841 7188.59656 -16.92221 -28.67411 -21.90064 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4902( 3) --------------------------------------- +--------------------------------------- Iteration 4902( 4) --------------------------------------- +--------------------------------------- Iteration 4902( 5) --------------------------------------- +--------------------------------------- Iteration 4902( 6) --------------------------------------- +--------------------------------------- Iteration 4902( 7) --------------------------------------- +--------------------------------------- Iteration 4902( 8) --------------------------------------- +--------------------------------------- Iteration 4902( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5000.86880 -4392.68580 -4909.40672 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--------------------------------------- +--------------------------------------- Iteration 4903( 5) --------------------------------------- +--------------------------------------- Iteration 4903( 6) --------------------------------------- +--------------------------------------- Iteration 4903( 7) --------------------------------------- +--------------------------------------- Iteration 4903( 8) --------------------------------------- +--------------------------------------- Iteration 4903( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4994.90666 -4438.51482 -4884.66160 298.72895 248.46144 183.69381 + Hartree 3023.90134 3364.41720 3015.37038 126.58024 124.96022 32.27826 + E(xc) -1795.91576 -1796.11573 -1796.13575 -0.22880 -0.00823 0.15792 + Local -3764.17964 -4648.11078 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Iteration 4904( 6) --------------------------------------- +--------------------------------------- Iteration 4904( 7) --------------------------------------- +--------------------------------------- Iteration 4904( 8) --------------------------------------- +--------------------------------------- Iteration 4904( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4989.33276 -4481.33722 -4862.07536 290.44948 227.60361 212.74353 + Hartree 3012.31659 3356.29602 3022.46166 124.50560 112.42474 47.74124 + E(xc) -1795.73307 -1795.80422 -1795.94339 -0.23269 -0.02829 0.16105 + Local -3755.36498 -4601.96802 -3889.01328 -401.24509 -330.78045 -246.74675 + n-local -420.27678 -409.60407 -409.12696 12.10678 6.80301 9.65042 + augment 215.58233 213.77346 214.17995 -1.47833 -1.41516 -1.67666 + 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--------------------------------------- +--------------------------------------- Iteration 4906( 2) --------------------------------------- +--------------------------------------- Iteration 4906( 3) --------------------------------------- +--------------------------------------- Iteration 4906( 4) --------------------------------------- +--------------------------------------- Iteration 4906( 5) --------------------------------------- +--------------------------------------- Iteration 4906( 6) --------------------------------------- +--------------------------------------- Iteration 4906( 7) --------------------------------------- +--------------------------------------- Iteration 4906( 8) --------------------------------------- +--------------------------------------- Iteration 4906( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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3) --------------------------------------- +--------------------------------------- Iteration 4907( 4) --------------------------------------- +--------------------------------------- Iteration 4907( 5) --------------------------------------- +--------------------------------------- Iteration 4907( 6) --------------------------------------- +--------------------------------------- Iteration 4907( 7) --------------------------------------- +--------------------------------------- Iteration 4907( 8) --------------------------------------- +--------------------------------------- Iteration 4907( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4987.47139 -4565.00783 -4823.87183 234.35339 189.00878 242.67800 + Hartree 2993.10190 3338.81008 3020.56167 106.02280 87.50760 75.21529 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--------------------------------------- +--------------------------------------- Iteration 4911( 3) --------------------------------------- +--------------------------------------- Iteration 4911( 4) --------------------------------------- +--------------------------------------- Iteration 4911( 5) --------------------------------------- +--------------------------------------- Iteration 4911( 6) --------------------------------------- +--------------------------------------- Iteration 4911( 7) --------------------------------------- +--------------------------------------- Iteration 4911( 8) --------------------------------------- +--------------------------------------- Iteration 4911( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5027.07690 -4538.62284 -4854.83319 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0.204489 0.111135 -0.098929 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.59894783 eV + + energy without entropy= -554.59894783 energy(sigma->0) = -554.59894783 +--------------------------------------- Iteration 4913( 1) --------------------------------------- +--------------------------------------- Iteration 4913( 2) --------------------------------------- +--------------------------------------- Iteration 4913( 3) --------------------------------------- +--------------------------------------- Iteration 4913( 4) --------------------------------------- +--------------------------------------- Iteration 4913( 5) --------------------------------------- +--------------------------------------- Iteration 4913( 6) --------------------------------------- +--------------------------------------- Iteration 4913( 7) --------------------------------------- +--------------------------------------- Iteration 4913( 8) --------------------------------------- +--------------------------------------- Iteration 4913( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.60716 -4495.55172 -4876.61752 135.64299 226.04727 201.68391 + Hartree 2970.36193 3299.64580 3022.39977 63.21468 96.79896 91.69275 + E(xc) -1794.76584 -1795.39224 -1794.96478 -0.15076 -0.09024 0.50289 + Local -3648.15748 -4526.09289 -3876.64886 -196.22624 -309.57292 -287.62130 + n-local -424.00230 -405.53063 -413.72009 5.86380 8.22924 2.84479 + augment 215.34269 213.81464 214.22446 -0.67467 -1.68705 -1.27056 + Kinetic 7189.94223 7171.28970 7176.89936 -8.39240 -31.10319 -23.37530 + Fock 0.00000 0.00000 0.00000 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energy TOTEN = -554.41748191 eV + + energy without entropy= -554.41748191 energy(sigma->0) = -554.41748191 +--------------------------------------- Iteration 4914( 1) --------------------------------------- +--------------------------------------- Iteration 4914( 2) --------------------------------------- +--------------------------------------- Iteration 4914( 3) --------------------------------------- +--------------------------------------- Iteration 4914( 4) --------------------------------------- +--------------------------------------- Iteration 4914( 5) --------------------------------------- +--------------------------------------- Iteration 4914( 6) --------------------------------------- +--------------------------------------- Iteration 4914( 7) --------------------------------------- +--------------------------------------- Iteration 4914( 8) --------------------------------------- +--------------------------------------- Iteration 4914( 9) 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Iteration 4916( 4) --------------------------------------- +--------------------------------------- Iteration 4916( 5) --------------------------------------- +--------------------------------------- Iteration 4916( 6) --------------------------------------- +--------------------------------------- Iteration 4916( 7) --------------------------------------- +--------------------------------------- Iteration 4916( 8) --------------------------------------- +--------------------------------------- Iteration 4916( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5093.42368 -4468.82086 -4868.62802 170.43354 271.39312 213.61228 + Hartree 2948.38959 3278.81775 3059.20879 80.49817 117.01154 97.11720 + E(xc) -1795.06995 -1795.83298 -1794.99941 -0.32681 -0.10160 0.42108 + Local 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Iteration 4917( 6) --------------------------------------- +--------------------------------------- Iteration 4917( 7) --------------------------------------- +--------------------------------------- Iteration 4917( 8) --------------------------------------- +--------------------------------------- Iteration 4917( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5097.43137 -4478.70430 -4850.67006 190.18905 284.67346 219.20758 + Hartree 2945.25598 3271.11958 3074.13697 90.81470 125.06501 97.41826 + E(xc) -1795.16543 -1795.90748 -1795.05157 -0.39570 -0.08862 0.37765 + Local -3586.30207 -4505.18866 -3960.10825 -277.05788 -394.07117 -310.48869 + n-local -425.27889 -401.95009 -418.33827 9.61026 9.91243 4.45446 + augment 215.93309 213.54371 214.89626 -0.70721 -1.88084 -1.09968 + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.46351934 eV + + energy without entropy= -555.46351934 energy(sigma->0) = -555.46351934 +--------------------------------------- Iteration 4918( 1) --------------------------------------- +--------------------------------------- Iteration 4918( 2) --------------------------------------- +--------------------------------------- Iteration 4918( 3) --------------------------------------- +--------------------------------------- Iteration 4918( 4) --------------------------------------- +--------------------------------------- Iteration 4918( 5) --------------------------------------- +--------------------------------------- Iteration 4918( 6) --------------------------------------- +--------------------------------------- Iteration 4918( 7) --------------------------------------- +--------------------------------------- Iteration 4918( 8) --------------------------------------- +--------------------------------------- Iteration 4918( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5095.67352 -4498.41596 -4824.83043 210.22408 296.27475 223.74477 + Hartree 2945.97473 3262.97958 3089.88492 101.31223 133.26560 96.36548 + E(xc) -1795.29022 -1795.98450 -1795.16352 -0.45915 -0.06913 0.32926 + Local -3589.00046 -4477.95415 -4001.06194 -306.81417 -414.10369 -313.41398 + n-local -425.38646 -402.80258 -417.99004 10.71979 9.96825 5.12838 + augment 216.06036 213.60093 214.94078 -0.72967 -1.90006 -1.06773 + Kinetic 7197.15758 7163.59796 7180.96724 -5.90671 -32.46509 -19.33148 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + 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+--------------------------------------- Iteration 4919( 1) --------------------------------------- +--------------------------------------- Iteration 4919( 2) --------------------------------------- +--------------------------------------- Iteration 4919( 3) --------------------------------------- +--------------------------------------- Iteration 4919( 4) --------------------------------------- +--------------------------------------- Iteration 4919( 5) --------------------------------------- +--------------------------------------- Iteration 4919( 6) --------------------------------------- +--------------------------------------- Iteration 4919( 7) --------------------------------------- +--------------------------------------- Iteration 4919( 8) --------------------------------------- +--------------------------------------- Iteration 4919( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4920( 3) --------------------------------------- +--------------------------------------- Iteration 4920( 4) --------------------------------------- +--------------------------------------- Iteration 4920( 5) --------------------------------------- +--------------------------------------- Iteration 4920( 6) --------------------------------------- +--------------------------------------- Iteration 4920( 7) --------------------------------------- +--------------------------------------- Iteration 4920( 8) --------------------------------------- +--------------------------------------- Iteration 4920( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.59605 -4559.67392 -4755.97384 241.70245 314.72735 227.10018 + Hartree 2958.88175 3244.94224 3121.16480 117.15287 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--------------------------------------- +--------------------------------------- Iteration 4922( 8) --------------------------------------- +--------------------------------------- Iteration 4922( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.15939 -4629.38919 -4683.92258 249.53200 329.44300 220.24877 + Hartree 2980.66568 3223.71554 3147.08542 120.09929 162.39901 78.23439 + E(xc) -1795.65560 -1796.16383 -1795.76379 -0.59058 0.02001 0.08019 + Local -3663.07338 -4316.97529 -4190.08986 -362.78777 -478.24244 -288.60401 + n-local -424.15363 -407.95472 -410.62342 12.56175 9.37158 8.22834 + augment 216.01773 213.86079 214.36805 -0.68963 -1.93833 -1.01702 + Kinetic 7202.49260 7168.79748 7176.01820 -3.52323 -32.50685 -16.29754 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5046.93550 -4659.28624 -4654.03611 242.29612 336.41054 211.83958 + Hartree 2991.38242 3212.28455 3157.65808 116.32667 168.26373 70.94870 + E(xc) -1795.58302 -1796.10936 -1795.75386 -0.57713 0.03529 0.01747 + Local -3683.29970 -4277.52528 -4228.46659 -352.17792 -491.31888 -272.44140 + n-local -424.35444 -408.69847 -409.29807 12.12166 9.25724 8.80589 + augment 215.95705 213.89049 214.16845 -0.61992 -1.94794 -0.99196 + Kinetic 7202.79823 7170.00449 7174.19566 -2.55500 -32.69421 -15.20105 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 16.73785 11.33299 15.24038 14.81447 -11.99423 2.97722 + in kB 29.59983 20.04168 26.95164 26.19845 -21.21103 5.26503 + external pressure = 25.53 kB 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--------------------------------------- +--------------------------------------- Iteration 4924( 3) --------------------------------------- +--------------------------------------- Iteration 4924( 4) --------------------------------------- +--------------------------------------- Iteration 4924( 5) --------------------------------------- +--------------------------------------- Iteration 4924( 6) --------------------------------------- +--------------------------------------- Iteration 4924( 7) --------------------------------------- +--------------------------------------- Iteration 4924( 8) --------------------------------------- +--------------------------------------- Iteration 4924( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5039.62232 -4682.74085 -4630.11451 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-0.008199 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.96639941 eV + + energy without entropy= -554.96639941 energy(sigma->0) = -554.96639941 +--------------------------------------- Iteration 4926( 1) --------------------------------------- +--------------------------------------- Iteration 4926( 2) --------------------------------------- +--------------------------------------- Iteration 4926( 3) --------------------------------------- +--------------------------------------- Iteration 4926( 4) --------------------------------------- +--------------------------------------- Iteration 4926( 5) --------------------------------------- +--------------------------------------- Iteration 4926( 6) --------------------------------------- +--------------------------------------- Iteration 4926( 7) --------------------------------------- +--------------------------------------- Iteration 4926( 8) --------------------------------------- +--------------------------------------- Iteration 4926( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.18488 -4707.11606 -4598.99885 186.63866 355.29509 158.04197 + Hartree 3011.03764 3188.77736 3185.20352 92.03626 180.80836 41.36870 + E(xc) -1795.49543 -1796.15862 -1795.62975 -0.42993 0.03512 -0.06702 + Local -3721.31331 -4207.77250 -4309.04494 -276.17318 -522.32759 -190.87942 + n-local -424.11040 -407.89647 -408.02246 8.50721 9.60042 8.17479 + augment 215.80451 213.84958 213.77819 -0.29111 -1.97249 -0.74356 + Kinetic 7202.95083 7173.01621 7170.99653 0.89354 -33.25645 -10.99173 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4928( 3) --------------------------------------- +--------------------------------------- Iteration 4928( 4) --------------------------------------- +--------------------------------------- Iteration 4928( 5) --------------------------------------- +--------------------------------------- Iteration 4928( 6) --------------------------------------- +--------------------------------------- Iteration 4928( 7) --------------------------------------- +--------------------------------------- Iteration 4928( 8) --------------------------------------- +--------------------------------------- Iteration 4928( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.65409 -4705.32606 -4585.99521 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--------------------------------------- +--------------------------------------- Iteration 4930( 8) --------------------------------------- +--------------------------------------- Iteration 4930( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5022.46090 -4683.36815 -4588.71723 124.02378 344.52473 36.77309 + Hartree 3000.81546 3220.16036 3200.55862 70.39167 176.71449 -17.34896 + E(xc) -1796.17023 -1796.68597 -1796.07969 -0.27467 0.00836 0.03321 + Local -3715.71323 -4264.54032 -4334.87382 -196.79813 -507.08480 -18.44288 + n-local -421.88426 -408.07212 -409.18776 4.64868 9.46956 3.58994 + augment 215.88579 214.12144 213.85190 0.04560 -1.86045 -0.25969 + Kinetic 7204.31611 7177.39354 7172.04778 4.00703 -32.05170 -5.23907 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.20291 -4664.72339 -4595.54202 122.73817 330.03992 8.49848 + Hartree 2995.64847 3239.07315 3196.20163 72.00255 170.24742 -32.21677 + E(xc) -1796.27979 -1796.73833 -1796.19822 -0.28668 0.01738 0.04998 + Local -3707.40617 -4302.63993 -4323.44585 -197.24929 -486.77877 23.26093 + n-local -422.10147 -408.93229 -409.38402 4.72624 8.87992 2.76485 + augment 216.01310 214.26483 213.96995 0.05949 -1.79528 -0.18409 + Kinetic 7204.48413 7177.69353 7172.37025 4.39551 -31.41427 -4.08473 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.92817 14.77039 14.74454 6.38600 -10.80368 -1.91134 + in kB 38.77857 26.12049 26.07478 11.29324 -19.10563 -3.38008 + external pressure = 30.32 kB Pullay 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--------------------------------------- +--------------------------------------- Iteration 4932( 3) --------------------------------------- +--------------------------------------- Iteration 4932( 4) --------------------------------------- +--------------------------------------- Iteration 4932( 5) --------------------------------------- +--------------------------------------- Iteration 4932( 6) --------------------------------------- +--------------------------------------- Iteration 4932( 7) --------------------------------------- +--------------------------------------- Iteration 4932( 8) --------------------------------------- +--------------------------------------- Iteration 4932( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.18846 -4640.80933 -4605.58232 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Iteration 4934( 7) --------------------------------------- +--------------------------------------- Iteration 4934( 8) --------------------------------------- +--------------------------------------- Iteration 4934( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5038.53735 -4581.37652 -4634.46607 135.54066 267.84296 -53.07728 + Hartree 2987.23921 3308.10061 3170.19523 84.26625 140.66053 -62.17864 + E(xc) -1796.57712 -1796.91397 -1796.61870 -0.34011 0.06324 0.12372 + Local -3685.02022 -4454.77524 -4258.40906 -221.62726 -398.18443 111.24443 + n-local -422.91443 -410.01773 -409.18742 5.57092 6.83676 0.56280 + augment 216.32159 214.40120 214.27062 0.03064 -1.60069 -0.00920 + Kinetic 7206.20722 7176.85389 7175.21598 4.81488 -29.71237 -1.40785 + Fock 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4936( 3) --------------------------------------- +--------------------------------------- Iteration 4936( 4) --------------------------------------- +--------------------------------------- Iteration 4936( 5) --------------------------------------- +--------------------------------------- Iteration 4936( 6) --------------------------------------- +--------------------------------------- Iteration 4936( 7) --------------------------------------- +--------------------------------------- Iteration 4936( 8) --------------------------------------- +--------------------------------------- Iteration 4936( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5050.61297 -4519.12173 -4675.65411 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Iteration 4938( 7) --------------------------------------- +--------------------------------------- Iteration 4938( 8) --------------------------------------- +--------------------------------------- Iteration 4938( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5068.65443 -4462.74122 -4728.22324 119.83943 220.27454 -72.42591 + Hartree 2978.03497 3365.44119 3127.07217 66.71510 107.22855 -62.59500 + E(xc) -1795.97928 -1796.36621 -1796.12924 -0.31806 0.00483 0.21932 + Local -3646.63009 -4625.27676 -4125.68158 -186.85439 -317.81146 128.22049 + n-local -425.85122 -408.26138 -412.60217 5.54284 6.83753 -1.09163 + augment 216.50532 213.94569 214.68929 -0.16548 -1.66144 0.11991 + Kinetic 7205.84050 7168.12787 7178.20224 1.94838 -31.04856 -0.32769 + Fock 0.00000 0.00000 0.00000 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Iteration 4941( 4) --------------------------------------- +--------------------------------------- Iteration 4941( 5) --------------------------------------- +--------------------------------------- Iteration 4941( 6) --------------------------------------- +--------------------------------------- Iteration 4941( 7) --------------------------------------- +--------------------------------------- Iteration 4941( 8) --------------------------------------- +--------------------------------------- Iteration 4941( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5104.50644 -4386.32198 -4810.45019 96.00285 234.42358 -31.97680 + Hartree 2956.05233 3379.25360 3097.39408 36.56374 94.59020 -46.20426 + E(xc) -1795.19380 -1795.84797 -1795.30354 -0.31212 -0.25531 0.17246 + Local 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Iteration 4942( 6) --------------------------------------- +--------------------------------------- Iteration 4942( 7) --------------------------------------- +--------------------------------------- Iteration 4942( 8) --------------------------------------- +--------------------------------------- Iteration 4942( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5118.23397 -4364.78798 -4833.53842 92.52394 238.18417 -10.67665 + Hartree 2945.83420 3384.20343 3087.22179 31.23377 90.43067 -39.95150 + E(xc) -1795.01680 -1795.73978 -1795.10193 -0.30298 -0.33527 0.14951 + Local -3566.30924 -4734.71994 -3986.28632 -120.96177 -311.36344 47.32493 + n-local -427.11633 -400.81434 -416.22375 6.33702 12.42878 1.57786 + augment 216.12611 212.89148 214.48402 -0.50725 -2.10309 -0.16878 + 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--------------------------------------- +--------------------------------------- Iteration 4944( 2) --------------------------------------- +--------------------------------------- Iteration 4944( 3) --------------------------------------- +--------------------------------------- Iteration 4944( 4) --------------------------------------- +--------------------------------------- Iteration 4944( 5) --------------------------------------- +--------------------------------------- Iteration 4944( 6) --------------------------------------- +--------------------------------------- Iteration 4944( 7) --------------------------------------- +--------------------------------------- Iteration 4944( 8) --------------------------------------- +--------------------------------------- Iteration 4944( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4945( 3) --------------------------------------- +--------------------------------------- Iteration 4945( 4) --------------------------------------- +--------------------------------------- Iteration 4945( 5) --------------------------------------- +--------------------------------------- Iteration 4945( 6) --------------------------------------- +--------------------------------------- Iteration 4945( 7) --------------------------------------- +--------------------------------------- Iteration 4945( 8) --------------------------------------- +--------------------------------------- Iteration 4945( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5152.98220 -4332.43600 -4874.36299 108.41476 224.09474 59.33110 + Hartree 2918.06864 3401.02396 3052.37084 41.38901 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--------------------------------------- +--------------------------------------- Iteration 4946( 6) --------------------------------------- +--------------------------------------- Iteration 4946( 7) --------------------------------------- +--------------------------------------- Iteration 4946( 8) --------------------------------------- +--------------------------------------- Iteration 4946( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5156.02949 -4335.92143 -4877.00614 124.35011 211.46730 78.48582 + Hartree 2914.42579 3406.46343 3039.96558 53.41393 69.68028 -22.30050 + E(xc) -1794.73790 -1795.33476 -1794.77689 -0.25820 -0.41314 -0.01401 + Local -3497.47930 -4789.27476 -3892.40256 -172.99272 -262.53900 -50.15784 + n-local -426.20340 -400.97738 -414.95110 6.81237 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--------------------------------------- +--------------------------------------- Iteration 4947( 8) --------------------------------------- +--------------------------------------- Iteration 4947( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5152.81122 -4346.20241 -4874.99446 144.74664 197.11853 92.05804 + Hartree 2915.24206 3411.30770 3027.68565 68.26980 64.98838 -20.17532 + E(xc) -1794.84968 -1795.27551 -1794.87549 -0.26222 -0.37406 -0.03719 + Local -3501.02162 -4786.57972 -3879.94700 -207.99937 -244.55390 -63.89256 + n-local -425.12135 -402.98418 -413.38163 7.11773 12.14044 8.01276 + augment 215.83996 213.06636 214.02643 -0.73399 -2.16539 -0.94685 + Kinetic 7201.13367 7162.91610 7173.86338 -6.59901 -37.84086 -14.88713 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4949( 3) --------------------------------------- +--------------------------------------- Iteration 4949( 4) --------------------------------------- +--------------------------------------- Iteration 4949( 5) --------------------------------------- +--------------------------------------- Iteration 4949( 6) --------------------------------------- +--------------------------------------- Iteration 4949( 7) --------------------------------------- +--------------------------------------- Iteration 4949( 8) --------------------------------------- +--------------------------------------- Iteration 4949( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5131.46191 -4380.72537 -4862.95589 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7) --------------------------------------- +--------------------------------------- Iteration 4951( 8) --------------------------------------- +--------------------------------------- Iteration 4951( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5103.40605 -4417.59348 -4849.99545 219.62466 175.71369 69.11887 + Hartree 2954.86499 3412.16267 2985.88700 117.11974 70.86622 -24.60526 + E(xc) -1795.20438 -1794.95634 -1795.28886 -0.35805 -0.16537 0.10098 + Local -3588.20313 -4725.23996 -3855.80491 -332.50809 -233.74868 -37.75008 + n-local -422.56514 -412.21824 -407.63300 9.01960 8.87930 5.61938 + augment 215.81142 213.86683 213.65070 -0.60479 -2.05675 -0.99206 + Kinetic 7200.58737 7168.43946 7169.25478 -2.67694 -36.31925 -16.73534 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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--------------------------------------- +--------------------------------------- Iteration 4953( 3) --------------------------------------- +--------------------------------------- Iteration 4953( 4) --------------------------------------- +--------------------------------------- Iteration 4953( 5) --------------------------------------- +--------------------------------------- Iteration 4953( 6) --------------------------------------- +--------------------------------------- Iteration 4953( 7) --------------------------------------- +--------------------------------------- Iteration 4953( 8) --------------------------------------- +--------------------------------------- Iteration 4953( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5078.71155 -4438.96766 -4846.56172 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4955( 7) --------------------------------------- +--------------------------------------- Iteration 4955( 8) --------------------------------------- +--------------------------------------- Iteration 4955( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5056.56028 -4439.25850 -4863.77447 187.96742 273.59644 -8.97909 + Hartree 3001.62830 3384.52049 2975.21812 95.68231 123.53923 -50.93001 + E(xc) -1795.14880 -1795.04795 -1795.43296 -0.38159 -0.23361 0.19057 + Local -3683.16047 -4670.72428 -3834.87934 -283.80981 -381.24409 60.78148 + n-local -422.93576 -410.65791 -406.57170 8.09335 12.01791 2.39840 + augment 215.60636 213.74997 213.77647 -0.14413 -2.20749 -0.64933 + Kinetic 7197.56539 7167.30125 7174.54750 4.64030 -36.31547 -12.40140 + Fock 0.00000 0.00000 0.00000 0.00000 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4957( 2) --------------------------------------- +--------------------------------------- Iteration 4957( 3) --------------------------------------- +--------------------------------------- Iteration 4957( 4) --------------------------------------- +--------------------------------------- Iteration 4957( 5) --------------------------------------- +--------------------------------------- Iteration 4957( 6) --------------------------------------- +--------------------------------------- Iteration 4957( 7) --------------------------------------- +--------------------------------------- Iteration 4957( 8) --------------------------------------- +--------------------------------------- Iteration 4957( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5037.52131 -4423.47270 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+--------------------------------------- Iteration 4960( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5025.62551 -4385.26345 -4959.04236 105.64214 374.61365 -11.57835 + Hartree 2992.40017 3381.40830 2980.65749 60.87948 162.89095 -77.24865 + E(xc) -1794.46795 -1794.50152 -1794.49543 -0.26363 -0.29748 -0.01767 + Local -3699.06634 -4713.25384 -3759.95068 -172.69880 -518.04546 91.81763 + n-local -420.68358 -407.32864 -415.81966 3.91530 15.59914 6.08347 + augment 214.93402 213.26654 214.85473 0.35951 -2.32336 -0.64895 + Kinetic 7184.54405 7157.39583 7188.13087 11.69627 -36.65881 -11.10720 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 8.80767 8.49604 11.10776 9.53027 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Iteration 4961( 1) --------------------------------------- +--------------------------------------- Iteration 4961( 2) --------------------------------------- +--------------------------------------- Iteration 4961( 3) --------------------------------------- +--------------------------------------- Iteration 4961( 4) --------------------------------------- +--------------------------------------- Iteration 4961( 5) --------------------------------------- +--------------------------------------- Iteration 4961( 6) --------------------------------------- +--------------------------------------- Iteration 4961( 7) --------------------------------------- +--------------------------------------- Iteration 4961( 8) --------------------------------------- +--------------------------------------- Iteration 4961( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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4963( 5) --------------------------------------- +--------------------------------------- Iteration 4963( 6) --------------------------------------- +--------------------------------------- Iteration 4963( 7) --------------------------------------- +--------------------------------------- Iteration 4963( 8) --------------------------------------- +--------------------------------------- Iteration 4963( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.26840 -4362.88490 -4969.24620 108.61634 359.13968 13.93203 + Hartree 2970.62548 3390.25179 3001.21558 77.17997 161.59475 -79.70328 + E(xc) -1794.35873 -1794.47629 -1794.35909 -0.18773 -0.14299 -0.17119 + Local -3669.85241 -4742.59999 -3775.07801 -192.85443 -504.39471 72.89903 + n-local -418.83232 -404.91397 -417.71511 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.75145 -4376.18709 -4945.83414 130.95180 317.44954 4.88932 + Hartree 2961.59784 3384.96969 3022.06090 94.56516 154.29272 -79.51949 + E(xc) -1794.26630 -1794.38161 -1794.33973 -0.13087 0.03385 -0.09930 + Local -3656.27495 -4724.96835 -3819.66626 -232.27839 -460.05087 80.95607 + n-local -418.58891 -405.68459 -417.34324 2.23433 9.40523 7.96688 + augment 214.34945 212.97008 215.21592 0.42679 -1.69669 -0.74885 + Kinetic 7176.68321 7156.16839 7195.67618 12.72316 -29.41765 -12.53409 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 6.52170 9.65933 12.54245 8.49198 -9.98386 0.91053 + in kB 11.53321 17.08191 22.18052 15.01753 -17.65583 1.61022 + external pressure = 16.93 kB Pullay 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--------------------------------------- +--------------------------------------- Iteration 4966( 3) --------------------------------------- +--------------------------------------- Iteration 4966( 4) --------------------------------------- +--------------------------------------- Iteration 4966( 5) --------------------------------------- +--------------------------------------- Iteration 4966( 6) --------------------------------------- +--------------------------------------- Iteration 4966( 7) --------------------------------------- +--------------------------------------- Iteration 4966( 8) --------------------------------------- +--------------------------------------- Iteration 4966( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.06259 -4390.12547 -4927.68006 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Iteration 4968( 7) --------------------------------------- +--------------------------------------- Iteration 4968( 8) --------------------------------------- +--------------------------------------- Iteration 4968( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.91502 -4422.86696 -4884.12013 180.60013 246.17557 -38.65494 + Hartree 2961.54707 3361.19320 3063.33510 107.02442 141.48200 -79.45631 + E(xc) -1794.41997 -1794.54504 -1794.67652 -0.14741 0.28931 0.12118 + Local -3659.02635 -4656.22563 -3921.48398 -290.32457 -383.20296 120.03233 + n-local -419.62675 -407.59960 -416.00727 4.18226 3.48820 3.71055 + augment 214.54419 213.25246 215.33603 0.13800 -1.20303 -0.57214 + Kinetic 7177.37166 7157.26224 7196.02657 8.46086 -23.33940 -11.57426 + Fock 0.00000 0.00000 0.00000 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4971( 4) --------------------------------------- +--------------------------------------- Iteration 4971( 5) --------------------------------------- +--------------------------------------- Iteration 4971( 6) --------------------------------------- +--------------------------------------- Iteration 4971( 7) --------------------------------------- +--------------------------------------- Iteration 4971( 8) --------------------------------------- +--------------------------------------- Iteration 4971( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.59265 -4464.85236 -4818.04512 222.39899 226.69917 -63.06993 + Hartree 2966.04229 3343.87842 3105.89983 96.76689 141.28921 -72.40707 + E(xc) -1795.23491 -1795.34605 -1795.59274 -0.30106 0.36765 0.30905 + Local -3671.58571 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Iteration 4972( 6) --------------------------------------- +--------------------------------------- Iteration 4972( 7) --------------------------------------- +--------------------------------------- Iteration 4972( 8) --------------------------------------- +--------------------------------------- Iteration 4972( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.91972 -4475.63892 -4799.09513 227.58871 235.30612 -59.83405 + Hartree 2964.79240 3342.51236 3116.09091 90.75016 144.52372 -68.94386 + E(xc) -1795.48006 -1795.55186 -1795.85306 -0.34487 0.35035 0.33422 + Local -3670.33516 -4586.69815 -4055.60811 -311.43128 -376.28059 126.30389 + n-local -419.57228 -409.15575 -413.13837 9.73856 2.08492 -0.53214 + augment 214.98746 213.58362 215.31809 -0.42904 -1.05208 -0.32190 + 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+--------------------------------------- Iteration 4973( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5026.25705 -4484.59484 -4782.69542 226.19663 249.06415 -50.86267 + Hartree 2961.97661 3342.84492 3123.59156 84.53279 148.45004 -65.64614 + E(xc) -1795.66600 -1795.69322 -1796.05036 -0.36723 0.31788 0.32911 + Local -3665.64317 -4579.19500 -4077.71499 -302.61476 -392.43890 114.27176 + n-local -419.70290 -410.08696 -412.62686 10.20266 2.83156 -0.33504 + augment 215.12601 213.69605 215.31167 -0.50047 -1.12237 -0.31361 + Kinetic 7188.05023 7162.14851 7196.55328 -0.17171 -21.65763 -8.89478 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 14.65654 5.89226 23.14169 17.27791 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Iteration 4974( 1) --------------------------------------- +--------------------------------------- Iteration 4974( 2) --------------------------------------- +--------------------------------------- Iteration 4974( 3) --------------------------------------- +--------------------------------------- Iteration 4974( 4) --------------------------------------- +--------------------------------------- Iteration 4974( 5) --------------------------------------- +--------------------------------------- Iteration 4974( 6) --------------------------------------- +--------------------------------------- Iteration 4974( 7) --------------------------------------- +--------------------------------------- Iteration 4974( 8) --------------------------------------- +--------------------------------------- Iteration 4974( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + 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Iteration 4975( 3) --------------------------------------- +--------------------------------------- Iteration 4975( 4) --------------------------------------- +--------------------------------------- Iteration 4975( 5) --------------------------------------- +--------------------------------------- Iteration 4975( 6) --------------------------------------- +--------------------------------------- Iteration 4975( 7) --------------------------------------- +--------------------------------------- Iteration 4975( 8) --------------------------------------- +--------------------------------------- Iteration 4975( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5033.47769 -4494.48795 -4761.16463 204.17611 282.21242 -20.15955 + Hartree 2955.12140 3346.29948 3131.07551 73.73660 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--------------------------------------- +--------------------------------------- Iteration 4976( 6) --------------------------------------- +--------------------------------------- Iteration 4976( 7) --------------------------------------- +--------------------------------------- Iteration 4976( 8) --------------------------------------- +--------------------------------------- Iteration 4976( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5036.00861 -4494.26819 -4757.89140 186.35980 297.41863 -1.76563 + Hartree 2953.08936 3348.23227 3131.66466 70.08378 156.67749 -57.14672 + E(xc) -1796.09486 -1796.04788 -1796.44953 -0.32344 0.19627 0.18418 + Local -3648.77721 -4577.98441 -4105.26376 -249.74389 -442.98056 60.40404 + n-local -420.00383 -410.68133 -411.36055 8.27127 6.21019 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--------------------------------------- +--------------------------------------- Iteration 4979( 3) --------------------------------------- +--------------------------------------- Iteration 4979( 4) --------------------------------------- +--------------------------------------- Iteration 4979( 5) --------------------------------------- +--------------------------------------- Iteration 4979( 6) --------------------------------------- +--------------------------------------- Iteration 4979( 7) --------------------------------------- +--------------------------------------- Iteration 4979( 8) --------------------------------------- +--------------------------------------- Iteration 4979( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5034.14001 -4479.33201 -4778.16268 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0.052624 -0.168619 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.62889037 eV + + energy without entropy= -554.62889037 energy(sigma->0) = -554.62889037 +--------------------------------------- Iteration 4981( 1) --------------------------------------- +--------------------------------------- Iteration 4981( 2) --------------------------------------- +--------------------------------------- Iteration 4981( 3) --------------------------------------- +--------------------------------------- Iteration 4981( 4) --------------------------------------- +--------------------------------------- Iteration 4981( 5) --------------------------------------- +--------------------------------------- Iteration 4981( 6) --------------------------------------- +--------------------------------------- Iteration 4981( 7) --------------------------------------- +--------------------------------------- Iteration 4981( 8) --------------------------------------- +--------------------------------------- Iteration 4981( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.29926 -4471.84582 -4798.85639 97.84221 334.30453 55.11202 + Hartree 2973.91816 3323.75392 3123.34508 66.44190 145.68502 -38.94143 + E(xc) -1796.03196 -1796.22694 -1796.26100 -0.23853 0.08165 0.13138 + Local -3677.90401 -4573.17267 -4056.31263 -166.86993 -462.31714 -11.04967 + n-local -422.95781 -406.09329 -414.11172 3.04294 9.72084 5.55761 + augment 216.09123 213.48027 214.96321 0.15727 -1.95601 -0.73656 + Kinetic 7203.01022 7162.05955 7186.90123 6.87250 -34.50896 -13.75266 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 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2) --------------------------------------- +--------------------------------------- Iteration 4983( 3) --------------------------------------- +--------------------------------------- Iteration 4983( 4) --------------------------------------- +--------------------------------------- Iteration 4983( 5) --------------------------------------- +--------------------------------------- Iteration 4983( 6) --------------------------------------- +--------------------------------------- Iteration 4983( 7) --------------------------------------- +--------------------------------------- Iteration 4983( 8) --------------------------------------- +--------------------------------------- Iteration 4983( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5029.38725 -4472.96291 -4803.78230 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--------------------------------------- +--------------------------------------- Iteration 4987( 3) --------------------------------------- +--------------------------------------- Iteration 4987( 4) --------------------------------------- +--------------------------------------- Iteration 4987( 5) --------------------------------------- +--------------------------------------- Iteration 4987( 6) --------------------------------------- +--------------------------------------- Iteration 4987( 7) --------------------------------------- +--------------------------------------- Iteration 4987( 8) --------------------------------------- +--------------------------------------- Iteration 4987( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5030.86904 -4483.47221 -4772.57527 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drift: 0.263680 -0.006937 0.037614 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -554.13948207 eV + + energy without entropy= -554.13948207 energy(sigma->0) = -554.13948207 +--------------------------------------- Iteration 4989( 1) --------------------------------------- +--------------------------------------- Iteration 4989( 2) --------------------------------------- +--------------------------------------- Iteration 4989( 3) --------------------------------------- +--------------------------------------- Iteration 4989( 4) --------------------------------------- +--------------------------------------- Iteration 4989( 5) --------------------------------------- +--------------------------------------- Iteration 4989( 6) --------------------------------------- +--------------------------------------- Iteration 4989( 7) --------------------------------------- +--------------------------------------- Iteration 4989( 8) --------------------------------------- +--------------------------------------- Iteration 4989( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -5023.49104 -4490.43709 -4763.93804 86.79067 248.21501 77.73290 + Hartree 3035.67815 3280.73987 3128.97936 46.63820 117.92496 -11.46350 + E(xc) -1795.49169 -1796.00510 -1796.34098 -0.30762 -0.07116 0.18285 + Local -3753.99797 -4506.98396 -4094.01432 -134.91870 -355.55762 -62.63900 + n-local -428.99825 -403.72580 -408.06486 3.90430 8.20030 4.97543 + augment 216.70795 212.77170 214.19483 0.24840 -1.60178 -0.74942 + Kinetic 7215.32077 7154.24894 7180.93788 7.93621 -28.72411 -13.90596 + Fock 0.00000 0.00000 0.00000 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+--------------------------------------- Iteration 4991( 2) --------------------------------------- +--------------------------------------- Iteration 4991( 3) --------------------------------------- +--------------------------------------- Iteration 4991( 4) --------------------------------------- +--------------------------------------- Iteration 4991( 5) --------------------------------------- +--------------------------------------- Iteration 4991( 6) --------------------------------------- +--------------------------------------- Iteration 4991( 7) --------------------------------------- +--------------------------------------- Iteration 4991( 8) --------------------------------------- +--------------------------------------- Iteration 4991( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 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4) --------------------------------------- +--------------------------------------- Iteration 4992( 5) --------------------------------------- +--------------------------------------- Iteration 4992( 6) --------------------------------------- +--------------------------------------- Iteration 4992( 7) --------------------------------------- +--------------------------------------- Iteration 4992( 8) --------------------------------------- +--------------------------------------- Iteration 4992( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4996.22017 -4501.91106 -4768.89861 140.96949 174.72374 103.73144 + Hartree 3046.19116 3289.40675 3116.49280 74.98331 79.92308 -5.44529 + E(xc) -1795.79226 -1795.96383 -1796.38759 -0.33589 -0.12558 0.10812 + Local -3790.60314 -4505.77762 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Iteration 4993( 6) --------------------------------------- +--------------------------------------- Iteration 4993( 7) --------------------------------------- +--------------------------------------- Iteration 4993( 8) --------------------------------------- +--------------------------------------- Iteration 4993( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4986.30881 -4505.27174 -4771.32247 157.47961 150.70633 108.56374 + Hartree 3050.16217 3288.33544 3115.95563 85.97462 64.32034 -3.88241 + E(xc) -1795.91376 -1796.02067 -1796.39817 -0.33821 -0.13990 0.10354 + Local -3804.16008 -4501.41296 -4073.46499 -241.73289 -207.86550 -100.46560 + n-local -424.34728 -406.62755 -410.14519 6.13798 7.37234 6.92937 + augment 216.46938 212.99013 214.46223 -0.03665 -1.36435 -0.88241 + 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4996( 3) --------------------------------------- +--------------------------------------- Iteration 4996( 4) --------------------------------------- +--------------------------------------- Iteration 4996( 5) --------------------------------------- +--------------------------------------- Iteration 4996( 6) --------------------------------------- +--------------------------------------- Iteration 4996( 7) --------------------------------------- +--------------------------------------- Iteration 4996( 8) --------------------------------------- +--------------------------------------- Iteration 4996( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4963.33764 -4520.07680 -4764.94013 184.83642 95.04577 117.36368 + Hartree 3059.03674 3270.42588 3136.53466 107.40785 23.19320 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eV + + energy without entropy= -554.90738440 energy(sigma->0) = -554.90738440 +--------------------------------------- Iteration 4999( 1) --------------------------------------- +--------------------------------------- Iteration 4999( 2) --------------------------------------- +--------------------------------------- Iteration 4999( 3) --------------------------------------- +--------------------------------------- Iteration 4999( 4) --------------------------------------- +--------------------------------------- Iteration 4999( 5) --------------------------------------- +--------------------------------------- Iteration 4999( 6) --------------------------------------- +--------------------------------------- Iteration 4999( 7) --------------------------------------- +--------------------------------------- Iteration 4999( 8) --------------------------------------- +--------------------------------------- Iteration 4999( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.40495 -4555.72223 -4725.05684 175.73781 95.63487 134.09656 + Hartree 3055.04610 3251.13299 3179.08748 106.15636 8.27092 17.09946 + E(xc) -1795.68717 -1795.98705 -1795.82263 -0.32612 -0.12314 0.22969 + Local -3837.08499 -4414.45401 -4187.74868 -280.33465 -93.03278 -146.72127 + n-local -421.87618 -405.07346 -414.43330 5.58992 8.10715 5.85571 + augment 215.84234 213.14438 214.77508 -0.06820 -1.71399 -1.00476 + Kinetic 7202.08826 7159.03068 7186.68496 6.13876 -30.54610 -17.79750 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 21.69622 8.84413 14.25887 12.89389 -13.40306 -8.24212 + in kB 38.36838 15.64028 25.21591 22.80202 -23.70246 -14.57566 + external pressure = 26.41 kB Pullay 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--------------------------------------- +--------------------------------------- Iteration 5000( 3) --------------------------------------- +--------------------------------------- Iteration 5000( 4) --------------------------------------- +--------------------------------------- Iteration 5000( 5) --------------------------------------- +--------------------------------------- Iteration 5000( 6) --------------------------------------- +--------------------------------------- Iteration 5000( 7) --------------------------------------- +--------------------------------------- Iteration 5000( 8) --------------------------------------- +--------------------------------------- Iteration 5000( 9) --------------------------------------- + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 556.77281 556.77281 556.77281 + Ewald -4953.67054 -4568.77485 -4705.46796 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8.51834 0.440567 -0.801776 1.208123 + 1.61256 3.31034 5.54626 -0.525517 -0.405175 -0.366412 + 4.14784 1.42029 0.96624 1.049461 2.654323 0.639500 + ----------------------------------------------------------------------------------- + total drift: -0.122355 -0.328861 -0.262775 + + +-------------------------------------------------------------------------------------------------------- + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -555.01560862 eV + + energy without entropy= -555.01560862 energy(sigma->0) = -555.01560862 diff --git a/test_code/test_data/SiO2/data1.pickle b/test_code/test_data/SiO2/data1.pickle new file mode 100644 index 0000000..174f810 Binary files /dev/null and b/test_code/test_data/SiO2/data1.pickle differ diff --git a/test_code/test_data/SiO2/data2.pickle b/test_code/test_data/SiO2/data2.pickle new file mode 100644 index 0000000..aa27dd5 Binary files /dev/null and b/test_code/test_data/SiO2/data2.pickle differ diff --git a/test_code/test_data/SiO2/data3.pickle b/test_code/test_data/SiO2/data3.pickle new file mode 100644 index 0000000..bf3db26 Binary files /dev/null and b/test_code/test_data/SiO2/data3.pickle differ diff --git a/test_code/test_preprocess.py b/test_code/test_preprocess.py new file mode 100644 index 0000000..8e520bc --- /dev/null +++ b/test_code/test_preprocess.py @@ -0,0 +1,99 @@ +import sys +import os +sys.path.append('../') + +#DataGenerator.py -> datagenerator.py in utils +#DataGenerator Class -> Datagenerator + + +import warnings +warnings.simplefilter(action='ignore', category=FutureWarning) + + +#os.system('python libsymf_builder.py') + +from simple_nn_v2 import Simple_nn +from simple_nn_v2.features.symmetry_function import Symmetry_function +from simple_nn_v2.models.neural_network import Neural_network +from simple_nn_v2.utils import _make_full_featurelist +from simple_nn_v2.utils.mpiclass import DummyMPI + +os.system('rm -r ./data') + +# Minimum Setting for Testing feature Descriptor class + +model = Simple_nn('input.yaml', descriptor=Symmetry_function(), model=Neural_network() ) +model.descriptor.set_inputs() +model.model.set_inputs() + +print(model.model) + +comm = DummyMPI() +os.system('rm -r ./data') +try: + print('Symmetry_function.generate() test before preprocess') + model.descriptor.generate() + print('Symmetry_function.generate() OK') + print('') +except: + print('!! Error occured in Symmetry_function.generate() ') + print(sys.exc_info()) + print('') + +try: + print('Symmetry_function._split_data test') + model.descriptor._split_data(comm) + print('Symmetry_function._split_data OK') + os.system('cat ./pickle_train_list') + print('') +except: + print('!! Error occured in Symmetry_function._split_data ') + print(sys.exc_info()) + print('') + +try: + print('Symmetry_function._calc_scale test') + feature_list_train, idx_list_train = \ + _make_full_featurelist('./pickle_train_list', 'x', model.descriptor.parent.inputs['atom_types'], is_ptdata=True) + print(feature_list_train.keys()) + scale = model.descriptor._calc_scale(True,feature_list_train, comm) + print('Symmetry_function._calc_scale OK') + print(scale) + print('') +except: + print('!! Error occured in Symmetry_function._calc_scale ') + print(sys.exc_info()) + print('') + +try: + print('Symmetry_function._generate_pca test') + model.descriptor._generate_pca(feature_list_train, scale) + print('Symmetry_function._generate_pca OK') + print('') +except: + print('!! Error occured in Symmetry_function._generate_pca ') + print(sys.exc_info()) + print('') + + + + + + + + + + + + +try: + print('Symmetry_function.preprocess()') + model.descriptor.preprocess() + print('Symmetry_function.preprocess() OK') + print('') +except: + print('!! Error occured in Symmetry_function.preprocess() ') + print('') + print(sys.exc_info()) + +