diff --git a/src/aiida_quantumespresso/parsers/cp.py b/src/aiida_quantumespresso/parsers/cp.py
index 55ed22c91..de49bd937 100644
--- a/src/aiida_quantumespresso/parsers/cp.py
+++ b/src/aiida_quantumespresso/parsers/cp.py
@@ -69,6 +69,7 @@ def parse(self, **kwargs):
         out_dict, _raw_successful = parse_cp_raw_output(
             output_stdout, output_xml, output_xml_counter, print_counter_xml
         )
+        out_dict.pop('trajectory', None)
 
         if not no_trajectory_output:
             # parse the trajectory. Units in Angstrom, picoseconds and eV.
diff --git a/src/aiida_quantumespresso/parsers/neb.py b/src/aiida_quantumespresso/parsers/neb.py
index fd9635959..5b88464b0 100644
--- a/src/aiida_quantumespresso/parsers/neb.py
+++ b/src/aiida_quantumespresso/parsers/neb.py
@@ -130,8 +130,9 @@ def parse(self, **kwargs):
                 return self.exit(self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION.format(exception=exc))
 
             parsed_structure = parsed_data_stdout.pop('structure', {})
-            parsed_trajectory = parsed_data_stdout.pop('trajectory', {})
-            parsed_parameters = PwParser.build_output_parameters(parsed_data_xml, parsed_data_stdout)
+            parsed_trajectory = parsed_data_xml.pop('trajectory', {})
+            parsed_parameters = parsed_data_xml
+            PwParser.backwards_compatibility_parameters(parsed_parameters, parsed_data_stdout)
 
             # Explicit information about k-points does not need to be queryable so we remove it from the parameters
             parsed_parameters.pop('k_points', None)
diff --git a/src/aiida_quantumespresso/parsers/parse_raw/pw.py b/src/aiida_quantumespresso/parsers/parse_raw/pw.py
index fbab8b3d9..fa42b2a20 100644
--- a/src/aiida_quantumespresso/parsers/parse_raw/pw.py
+++ b/src/aiida_quantumespresso/parsers/parse_raw/pw.py
@@ -309,7 +309,7 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None,
 
     parsed_data = {}
     vdw_correction = False
-    bands_data = parsed_xml.pop('bands', {})
+    bands_data = parsed_xml.get('bands', {})
     structure_data = parsed_xml.pop('structure', {})
     trajectory_data = {}
 
diff --git a/src/aiida_quantumespresso/parsers/parse_xml/parse.py b/src/aiida_quantumespresso/parsers/parse_xml/parse.py
index ef5994e82..cc2973451 100644
--- a/src/aiida_quantumespresso/parsers/parse_xml/parse.py
+++ b/src/aiida_quantumespresso/parsers/parse_xml/parse.py
@@ -1,4 +1,5 @@
 # -*- coding: utf-8 -*-
+import collections
 from urllib.error import URLError
 
 import numpy as np
@@ -75,20 +76,6 @@ def parse_xml_post_6_2(xml):
     #  xml_dictionary['key']['@attr'] returns its attribute 'attr'
     #  xml_dictionary['key']['nested_key'] goes one level deeper.
 
-    # Fix a bug of QE 6.8: the output XML is not consistent with schema, see
-    # https://github.com/aiidateam/aiida-quantumespresso/pull/717
-    xml_creator = xml.find('./general_info/creator')
-    if xml_creator is not None and 'VERSION' in xml_creator.attrib:
-        creator_version = xml_creator.attrib['VERSION']
-        if creator_version == '6.8':
-            root = xml.getroot()
-            timing_info = root.find('./timing_info')
-            partial_pwscf = timing_info.find("partial[@label='PWSCF'][@calls='0']")
-            try:
-                timing_info.remove(partial_pwscf)
-            except (TypeError, ValueError):
-                pass
-
     xml_dictionary, errors = xsd.to_dict(xml, validation='lax')
     if errors:
         logs.error.append(f'{len(errors)} XML schema validation error(s) schema: {schema_filepath}:')
@@ -99,6 +86,17 @@ def parse_xml_post_6_2(xml):
     inputs = xml_dictionary.get('input', {})
     outputs = xml_dictionary['output']
 
+    # Fix a bug of QE 6.8: the output XML is not consistent with schema, see
+    # https://github.com/aiidateam/aiida-quantumespresso/pull/717
+    if xml_version == '6.8':
+        if 'timing_info' in xml_dictionary:
+            timing_info = xml_dictionary['timing_info']
+            partial_pwscf = timing_info.find("partial[@label='PWSCF'][@calls='0']")
+            try:
+                timing_info.remove(partial_pwscf)
+            except (TypeError, ValueError):
+                pass
+
     lattice_vectors = [
         [x * CONSTANTS.bohr_to_ang for x in outputs['atomic_structure']['cell']['a1']],
         [x * CONSTANTS.bohr_to_ang for x in outputs['atomic_structure']['cell']['a2']],
@@ -263,8 +261,22 @@ def parse_xml_post_6_2(xml):
         # WARNING: this is different between old XML and new XML
         'spin_orbit_calculation': spin_orbit_calculation,
         'q_real_space': outputs['algorithmic_info']['real_space_q'],
+
+        'energy_units': 'eV',
+        'energy_accuracy_units': 'eV',
+        'energy_ewald_units': 'eV',
+        'energy_hartree_units': 'eV',
+        'energy_one_electron_units': 'eV',
+        'energy_xc_units': 'eV',
+
+        'number_of_atoms': inputs['atomic_structure']['@nat'],
+        'number_of_species': inputs['atomic_species']['@ntyp'],
+
     }
 
+    if 'timing_info' in xml_dictionary:
+        xml_data['wall_time_seconds'] = xml_dictionary['timing_info']['total']['wall']
+
     # alat is technically an optional attribute according to the schema,
     # but I don't know what to do if it's missing. atomic_structure is mandatory.
     output_alat_bohr = outputs['atomic_structure']['@alat']
@@ -494,35 +506,33 @@ def parse_xml_post_6_2(xml):
         # - individual electronic phases and weights
 
     # TODO: We should put the `non_periodic_cell_correction` string in (?)
-    atoms = [[atom['@name'], [coord * CONSTANTS.bohr_to_ang
-                              for coord in atom['$']]]
-             for atom in outputs['atomic_structure']['atomic_positions']['atom']]
+    atomic_species_name = []
+    atoms = []
+
+    for atom in outputs['atomic_structure']['atomic_positions']['atom']:
+        atomic_species_name.append(atom['@name'])
+        atoms.append([atom['@name'], [coord * CONSTANTS.bohr_to_ang for coord in atom['$']]])
+
     species = outputs['atomic_species']['species']
     structure_data = {
-        'atomic_positions_units':
-        'Angstrom',
-        'direct_lattice_vectors_units':
-        'Angstrom',
+        'atomic_positions_units': 'Angstrom',
+        'direct_lattice_vectors_units': 'Angstrom',
         # ??? 'atoms_if_pos_list': [[1, 1, 1], [1, 1, 1]],
-        'number_of_atoms':
-        outputs['atomic_structure']['@nat'],
-        'lattice_parameter':
-        output_alat_angstrom,
+        'number_of_atoms': outputs['atomic_structure']['@nat'],
+        'lattice_parameter': output_alat_angstrom,
         'reciprocal_lattice_vectors': [
-            outputs['basis_set']['reciprocal_lattice']['b1'], outputs['basis_set']['reciprocal_lattice']['b2'],
+            outputs['basis_set']['reciprocal_lattice']['b1'],
+            outputs['basis_set']['reciprocal_lattice']['b2'],
             outputs['basis_set']['reciprocal_lattice']['b3']
         ],
-        'atoms':
-        atoms,
+        'atoms': atoms,
         'cell': {
             'lattice_vectors': lattice_vectors,
             'volume': cell_volume(*lattice_vectors),
             'atoms': atoms,
         },
-        'lattice_parameter_xml':
-        output_alat_bohr,
-        'number_of_species':
-        outputs['atomic_species']['@ntyp'],
+        'lattice_parameter_xml': output_alat_bohr,
+        'number_of_species': outputs['atomic_species']['@ntyp'],
         'species': {
             'index': [i + 1 for i, specie in enumerate(species)],
             'pseudo': [specie['pseudo_file'] for specie in species],
@@ -531,6 +541,68 @@ def parse_xml_post_6_2(xml):
         },
     }
 
+    xml_data['volume'] = structure_data['cell']['volume']
     xml_data['structure'] = structure_data
+    xml_data['trajectory'] = collections.defaultdict(list)
+    xml_data['trajectory']['atomic_species_name'] = atomic_species_name
+
+    for frame in xml_dictionary.get('step', []):
+        parse_step_to_trajectory(xml_data['trajectory'], frame)
+
+    calculation_type = inputs.get('control_variables', {}).get('calculation', 'scf')
+
+    # In case of an SCF calculation, there are no trajectory steps so parse from the final outputs. For a vc-relax, the
+    # code performs a final SCF, the results of which are not added as a step but are part of the final outputs.
+    if calculation_type in ['scf', 'vc-relax']:
+        parse_step_to_trajectory(xml_data['trajectory'], outputs, skip_structure=True)
+
+    # For some reason, the legacy trajectory structure contained a key `steps` which was a list of integers from 0 to
+    # N - 1 where N is the number steps in the trajectory.
+    if 'step' in xml_dictionary:
+        xml_data['trajectory']['steps'] = list(range(len(xml_dictionary['step'])))
+
+    xml_data['total_number_of_scf_iterations'] = sum(xml_data['trajectory']['scf_iterations'])
 
     return xml_data, logs
+
+
+def parse_step_to_trajectory(trajectory, data, skip_structure=False):
+    """."""
+    if 'scf_conv' in data and 'n_scf_steps' in data['scf_conv']:
+        scf_iterations = data['scf_conv']['n_scf_steps']  # Can be zero in case of initialization-only calculation
+        if scf_iterations:
+            trajectory['scf_iterations'].append(scf_iterations)
+
+    if 'convergence_info' in data:
+        convergence_info = data['convergence_info']
+        if 'scf_conv' in convergence_info and 'n_scf_steps' in convergence_info['scf_conv']:
+            trajectory['scf_iterations'].append(convergence_info['scf_conv']['n_scf_steps'])
+
+    if 'atomic_structure' in data and not skip_structure:
+        atomic_structure = data['atomic_structure']
+
+        if 'atomic_positions' in atomic_structure:
+            positions = np.array([a['$'] for a in atomic_structure['atomic_positions']['atom']])
+            trajectory['positions'].append(positions * CONSTANTS.bohr_to_ang)
+
+        if 'cell' in atomic_structure:
+            cell = atomic_structure['cell']
+            cell = np.array([cell['a1'], cell['a2'], cell['a3']])
+            trajectory['cells'].append(cell * CONSTANTS.bohr_to_ang)
+
+    if 'total_energy' in data:
+        total_energy = data['total_energy']
+
+        for key, key_alt in [('etot', 'energy'), ('ehart', 'energy_hartree'), ('ewald', 'energy_ewald'), ('etxc', 'energy_xc')]:
+            if key in total_energy:
+                trajectory[key_alt].append(total_energy[key] * CONSTANTS.hartree_to_ev)
+
+    if 'forces' in data and '$' in data['forces']:
+        forces = np.array(data['forces']['$'])
+        dimensions = data['forces']['@dims']  # Like [3, 2], should be reversed to reshape the forces array
+        trajectory['forces'].append(forces.reshape(dimensions[::-1]))
+
+    if 'stress' in data and '$' in data['stress']:
+        stress = np.array(data['stress']['$'])
+        dimensions = data['stress']['@dims']  # Like [3, 3], should be reversed to reshape the stress array
+        trajectory['stress'].append(stress.reshape(dimensions[::-1]))
diff --git a/src/aiida_quantumespresso/parsers/pw.py b/src/aiida_quantumespresso/parsers/pw.py
index cd31b9e8f..24a7066fa 100644
--- a/src/aiida_quantumespresso/parsers/pw.py
+++ b/src/aiida_quantumespresso/parsers/pw.py
@@ -53,12 +53,18 @@ def parse(self, **kwargs):
 
         parameters = self.node.inputs.parameters.get_dict()
         parsed_xml, logs_xml = self.parse_xml(dir_with_bands, parser_options)
-        parsed_stdout, logs_stdout = self.parse_stdout(parameters, parser_options, parsed_xml, crash_file)
+        parsed_stdout, logs_stdout = self.parse_stdout(parameters, parser_options, crash_file)
+
+        if not parsed_xml and self.node.get_option('without_xml'):
+            parsed_xml = parsed_stdout
+
+        parsed_bands = parsed_xml.pop('bands', {})
+        parsed_structure = parsed_xml.pop('structure', {})
+        parsed_trajectory = parsed_xml.pop('trajectory', {})
+        self.backwards_compatibility_trajectory(parsed_trajectory, parsed_stdout)
 
-        parsed_bands = parsed_stdout.pop('bands', {})
-        parsed_structure = parsed_stdout.pop('structure', {})
-        parsed_trajectory = parsed_stdout.pop('trajectory', {})
         parsed_parameters = self.build_output_parameters(parsed_stdout, parsed_xml)
+        self.backwards_compatibility_parameters(parsed_parameters, parsed_stdout)
 
         # Append the last frame of some of the smaller trajectory arrays to the parameters for easy querying
         self.final_trajectory_frame_to_parameters(parsed_parameters, parsed_trajectory)
@@ -152,6 +158,53 @@ def parse(self, **kwargs):
             if exit_code:
                 return self.exit(exit_code)
 
+    def backwards_compatibility_trajectory(self, parsed_trajectory, parsed_stdout):
+        """."""
+        # For QE v7.0 and lower, the stress is not reported in the trajectory steps in the XML. The XML parsing will
+        # therefore only add the stress of the last SCF to the trajectory. We need to replace this with the trajectory
+        # parsed from the SCF to have the data of all frames.
+        if 'trajectory' not in parsed_stdout:
+            return
+
+        if self.get_calculation_type() in [
+            'relax', 'vc-relax'
+        ] and ('stress' not in parsed_trajectory or
+               len(parsed_trajectory['stress']) == 1) and 'stress' in parsed_stdout['trajectory']:
+            parsed_trajectory['stress'] = parsed_stdout['trajectory']['stress']
+
+        for key in [
+            'energy_accuracy', 'energy_one_electron', 'energy_threshold', 'energy_smearing', 'energy_one_center_paw',
+            'energy_vdw', 'fermi_energy', 'scf_accuracy', 'steps', 'total_force', 'stress'
+        ]:
+            if key not in parsed_trajectory and key in parsed_stdout['trajectory']:
+                parsed_trajectory[key] = parsed_stdout['trajectory'][key]
+
+    @staticmethod
+    def backwards_compatibility_parameters(parsed_parameters, parsed_stdout):
+        """."""
+        keys = [
+            'energy_smearing_units',
+            'energy_one_center_paw_units',
+            'init_wall_time_seconds',
+            'stress_units',
+            'wall_time',
+            'wall_time_seconds',
+            'number_ionic_steps',
+            'estimated_ram_per_process',
+            'estimated_ram_per_process_units',
+            'estimated_ram_total',
+            'estimated_ram_total_units',
+            'forces_units',
+            'total_force_units',
+            'forces_units',
+            'number_of_bands',
+            'number_of_k_points',
+        ]
+
+        for key in keys:
+            if key not in parsed_parameters and key in parsed_stdout:
+                parsed_parameters[key] = parsed_stdout[key]
+
     def get_calculation_type(self):
         """Return the type of the calculation."""
         return self.node.inputs.parameters.base.attributes.get('CONTROL', {}).get('calculation', 'scf')
@@ -187,8 +240,9 @@ def validate_electronic(self, trajectory, parameters, logs):
 
         if 'ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED' in logs['error']:
             scf_must_converge = self.node.inputs.parameters.base.attributes.get('ELECTRONS',
-                                                                          {}).get('scf_must_converge', True)
-            electron_maxstep = self.node.inputs.parameters.base.attributes.get('ELECTRONS', {}).get('electron_maxstep', 1)
+                                                                                {}).get('scf_must_converge', True)
+            electron_maxstep = self.node.inputs.parameters.base.attributes.get('ELECTRONS',
+                                                                               {}).get('electron_maxstep', 1)
 
             if electron_maxstep == 0 or not scf_must_converge:
                 return self.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED
@@ -287,10 +341,7 @@ def is_ionically_converged(self, trajectory, except_final_scf=False):
 
         if relax_type == 'relax':
             return verify_convergence_trajectory(
-                trajectory=trajectory,
-                index=-1,
-                threshold_forces=threshold_forces,
-                fixed_coords=fixed_coords
+                trajectory=trajectory, index=-1, threshold_forces=threshold_forces, fixed_coords=fixed_coords
             )
 
         if relax_type == 'vc-relax':
@@ -342,12 +393,11 @@ def parse_xml(self, dir_with_bands=None, parser_options=None):
 
         return parsed_data, logs
 
-    def parse_stdout(self, parameters, parser_options=None, parsed_xml=None, crash_file=None):
+    def parse_stdout(self, parameters, parser_options=None, crash_file=None):
         """Parse the stdout output file.
 
         :param parameters: the input parameters dictionary
         :param parser_options: optional dictionary with parser options
-        :param parsed_xml: the raw parsed data from the XML output
         :return: tuple of two dictionaries, first with raw parsed data and second with log messages
         """
         from aiida_quantumespresso.parsers.parse_raw.pw import parse_stdout
@@ -368,7 +418,7 @@ def parse_stdout(self, parameters, parser_options=None, parsed_xml=None, crash_f
             return parsed_data, logs
 
         try:
-            parsed_data, logs = parse_stdout(stdout, parameters, parser_options, parsed_xml, crash_file)
+            parsed_data, logs = parse_stdout(stdout, parameters, parser_options, crash_file=crash_file)
         except Exception as exc:
             logs.critical.append(traceback.format_exc())
             self.exit_code_stdout = self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION.format(exception=exc)
@@ -404,18 +454,7 @@ def build_output_parameters(parsed_stdout, parsed_xml):
         :param parsed_xml: the raw parsed data dictionary from the XML output file
         :return: the union of the two raw parsed data dictionaries
         """
-        for key in list(parsed_stdout.keys()):
-            if key in list(parsed_xml.keys()):
-                if parsed_stdout[key] != parsed_xml[key]:
-                    raise AssertionError(
-                        '{} found in both dictionaries with different values: {} vs. {}'.format(
-                            key, parsed_stdout[key], parsed_xml[key]
-                        )
-                    )
-
-        parameters = dict(list(parsed_xml.items()) + list(parsed_stdout.items()))
-
-        return parameters
+        return parsed_xml
 
     def build_output_structure(self, parsed_structure):
         """Build the output structure from the raw parsed data.
@@ -578,7 +617,7 @@ def final_trajectory_frame_to_parameters(parameters, parsed_trajectory):
 
         for property_key, property_values in parsed_trajectory.items():
 
-            if property_key not in include_keys:
+            if property_key not in include_keys or not property_values:
                 continue
 
             parameters[property_key] = property_values[-1]
diff --git a/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml
index 5afaf59c5..10aaf9b55 100644
--- a/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml
+++ b/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml
@@ -15,6 +15,30 @@
     <npool>1</npool>
     <ndiag>1</ndiag>
   </parallel_info>
+  <input>
+    <atomic_species ntyp="1">
+      <species name="H">
+        <mass>1.0e0</mass>
+        <pseudo_file>H_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+      <species name="O">
+        <mass>8.0e0</mass>
+        <pseudo_file>O_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="3" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="H" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="H" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+        <atom name="O" index="3">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+  </input>
   <output>
     <algorithmic_info>
       <real_space_q>false</real_space_q>
diff --git a/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml
index 3f942c75b..1f9876ccc 100644
--- a/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml
+++ b/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml
@@ -15,6 +15,30 @@
     <npool>1</npool>
     <ndiag>1</ndiag>
   </parallel_info>
+  <input>
+    <atomic_species ntyp="1">
+      <species name="H">
+        <mass>1.0e0</mass>
+        <pseudo_file>H_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+      <species name="O">
+        <mass>8.0e0</mass>
+        <pseudo_file>O_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="3" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="H" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="H" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+        <atom name="O" index="3">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+  </input>
   <output>
     <algorithmic_info>
       <real_space_q>false</real_space_q>
diff --git a/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml
index 9f4b74704..3510bc00d 100644
--- a/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml
+++ b/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml
@@ -15,6 +15,30 @@
     <npool>1</npool>
     <ndiag>1</ndiag>
   </parallel_info>
+  <input>
+    <atomic_species ntyp="1">
+      <species name="H">
+        <mass>1.0e0</mass>
+        <pseudo_file>H_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+      <species name="O">
+        <mass>8.0e0</mass>
+        <pseudo_file>O_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="3" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="H" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="H" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+        <atom name="O" index="3">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+  </input>
   <output>
     <algorithmic_info>
       <real_space_q>false</real_space_q>
diff --git a/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml
index 24e566488..774fd87a1 100644
--- a/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml
+++ b/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml
@@ -15,6 +15,30 @@
     <npool>1</npool>
     <ndiag>1</ndiag>
   </parallel_info>
+  <input>
+    <atomic_species ntyp="1">
+      <species name="H">
+        <mass>1.0e0</mass>
+        <pseudo_file>H_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+      <species name="O">
+        <mass>8.0e0</mass>
+        <pseudo_file>O_HSCV_PBE-1.0.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="3" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="H" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="H" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+        <atom name="O" index="3">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+  </input>
   <output>
     <algorithmic_info>
       <real_space_q>false</real_space_q>
diff --git a/tests/parsers/fixtures/pw/default/aiida.out b/tests/parsers/fixtures/pw/default/aiida.out
index 177860bc2..2b755a648 100644
--- a/tests/parsers/fixtures/pw/default/aiida.out
+++ b/tests/parsers/fixtures/pw/default/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 11Apr2019 at 15:33:13
+     Program PWSCF v.6.6 starts on 10Feb2023 at 10:33: 1 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,46 +45,47 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -89,18 +96,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -111,62 +118,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -177,7 +184,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -188,161 +195,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -353,18 +360,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -375,62 +382,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -441,7 +448,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -452,66 +459,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -520,86 +527,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -621,8 +628,8 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -631,166 +638,206 @@
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+
+     Dynamical RAM for           str. fact:       0.26 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.41 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
+
+     Dynamical RAM for               rhoin:       0.61 MB
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-     # Note following line is pasted manually for testing purposes
-     Estimated total dynamical RAM >      11.35 GB
+     Dynamical RAM for           G-vectors:       1.01 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.09 MB
+
+     Dynamical RAM for                hpsi:       0.09 MB
+
+     Dynamical RAM for                spsi:       0.09 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+
+     Dynamical RAM for           addusdens:      48.45 MB
+
+     Estimated static dynamical RAM per process >      11.98 MB
+
+     Estimated max dynamical RAM per process >      60.43 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        0.9 secs
+     Starting wfcs are    8 randomized atomic wfcs
 
-     per-process dynamical memory:    20.0 Mb
+     total cpu time spent up to now is        0.6 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        1.1 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        1.3 secs
+     total cpu time spent up to now is        0.8 secs
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     total energy              =     -22.64980764 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  7.72E-05,  avg # of iterations =  3.3
 
-     total cpu time spent up to now is        1.4 secs
+     total cpu time spent up to now is        1.0 secs
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     total energy              =     -22.65163482 Ry
+     estimated scf accuracy    <       0.00022785 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
+     ethr =  2.85E-06,  avg # of iterations =  2.7
 
-     total cpu time spent up to now is        1.6 secs
+     total cpu time spent up to now is        1.1 secs
 
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
+     total energy              =     -22.65168638 Ry
+     estimated scf accuracy    <       0.00012375 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
+     ethr =  1.55E-06,  avg # of iterations =  1.7
+
+     total cpu time spent up to now is        1.3 secs
 
-     total cpu time spent up to now is        1.8 secs
+     total energy              =     -22.65170219 Ry
+     estimated scf accuracy    <       0.00000126 Ry
+
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.58E-08,  avg # of iterations =  7.3
+
+     total cpu time spent up to now is        1.5 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.5131   6.5092   6.5092   6.5092
+    -5.5133   6.5084   6.5084   6.5084
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
 
-    -3.1608  -0.5344   5.2793   5.2793
+    -3.1613  -0.5345   5.2785   5.2785
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.3458  -1.3458   3.5882   3.5882
+    -1.3463  -1.3463   3.5876   3.5876
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     6.5092
+     highest occupied level (ev):     6.5084
 
-!    total energy              =     -22.65168737 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
+!    total energy              =     -22.65170508 Ry
+     estimated scf accuracy    <       0.00000043 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       5.27252544 Ry
+     hartree contribution      =       1.26869376 Ry
+     xc contribution           =     -12.39398055 Ry
+     ewald contribution        =     -16.79894374 Ry
 
-     one-electron contribution =       5.27228525 Ry
-     hartree contribution      =       1.26918029 Ry
-     xc contribution           =     -12.39420925 Ry
-     ewald contribution        =     -16.79894366 Ry
-
-     convergence has been achieved in   5 iterations
+     convergence has been achieved in   6 iterations
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      0.59s CPU      0.61s WALL (       1 calls)
-     electrons    :      0.79s CPU      0.97s WALL (       1 calls)
+     init_run     :      0.20s CPU      0.29s WALL (       1 calls)
+     electrons    :      0.69s CPU      0.86s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit      :      0.01s CPU      0.02s WALL (       1 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
-     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
+     wfcinit:wfcr :      0.01s CPU      0.02s WALL (       3 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.20s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.10s CPU      0.12s WALL (       5 calls)
-     sum_band     :      0.29s CPU      0.41s WALL (       5 calls)
-     v_of_rho     :      0.18s CPU      0.18s WALL (       6 calls)
-     v_h          :      0.01s CPU      0.01s WALL (       6 calls)
-     v_xc         :      0.17s CPU      0.17s WALL (       6 calls)
-     newd         :      0.28s CPU      0.34s WALL (       6 calls)
-     mix_rho      :      0.01s CPU      0.01s WALL (       5 calls)
+     c_bands      :      0.11s CPU      0.12s WALL (       6 calls)
+     sum_band     :      0.24s CPU      0.30s WALL (       6 calls)
+     v_of_rho     :      0.12s CPU      0.15s WALL (       7 calls)
+     v_h          :      0.01s CPU      0.01s WALL (       7 calls)
+     v_xc         :      0.12s CPU      0.14s WALL (       7 calls)
+     newd         :      0.23s CPU      0.33s WALL (       7 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)
 
      Called by c_bands:
-     init_us_2    :      0.01s CPU      0.01s WALL (      33 calls)
-     cegterg      :      0.09s CPU      0.10s WALL (      15 calls)
+     init_us_2    :      0.01s CPU      0.01s WALL (      39 calls)
+     cegterg      :      0.09s CPU      0.10s WALL (      18 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      15 calls)
-     addusdens    :      0.21s CPU      0.32s WALL (       5 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.01s CPU      0.01s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.21s CPU      0.27s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.07s CPU      0.12s WALL (       6 calls)
+     addusd:qvan2 :      0.10s CPU      0.11s WALL (       6 calls)
 
      Called by *egterg:
-     h_psi        :      0.10s CPU      0.11s WALL (      46 calls)
-     s_psi        :      0.00s CPU      0.01s WALL (      46 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (      28 calls)
-     cdiaghg      :      0.00s CPU      0.00s WALL (      43 calls)
-     cegterg:over :      0.00s CPU      0.00s WALL (      28 calls)
-     cegterg:upda :      0.00s CPU      0.00s WALL (      28 calls)
-     cegterg:last :      0.00s CPU      0.00s WALL (      15 calls)
+     cdiaghg      :      0.00s CPU      0.01s WALL (      72 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (      47 calls)
+     h_psi        :      0.07s CPU      0.08s WALL (      75 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      75 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      54 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.10s CPU      0.11s WALL (      46 calls)
-     h_psi:calbec :      0.01s CPU      0.01s WALL (      46 calls)
-     vloc_psi     :      0.08s CPU      0.09s WALL (      46 calls)
-     add_vuspsi   :      0.01s CPU      0.01s WALL (      46 calls)
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      75 calls)
+     vloc_psi     :      0.05s CPU      0.06s WALL (      75 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      75 calls)
 
      General routines
-     calbec       :      0.01s CPU      0.01s WALL (      61 calls)
-     fft          :      0.08s CPU      0.09s WALL (      92 calls)
-     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
-     fftw         :      0.09s CPU      0.10s WALL (     422 calls)
-     interpolate  :      0.01s CPU      0.02s WALL (      11 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       3 calls)
+     calbec       :      0.01s CPU      0.01s WALL (      93 calls)
+     fft          :      0.06s CPU      0.08s WALL (      89 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      0.04s CPU      0.05s WALL (     584 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.02s CPU      0.01s WALL (     525 calls)
 
-     PWSCF        :     1.64s CPU         1.86s WALL
+     PWSCF        :      1.17s CPU      1.46s WALL
 
 
-   This run was terminated on:  15:33:15  11Apr2019
+   This run was terminated on:  10:33: 2  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/default/data-file-schema.xml b/tests/parsers/fixtures/pw/default/data-file-schema.xml
new file mode 100644
index 000000000..962479a14
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default/data-file-schema.xml
@@ -0,0 +1,821 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="10:33: 2">This run was terminated on:  10:33: 2  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.157273144880249e-7</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.170692000000000e0</cpu>
+      <wall>1.460242033004761e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>6.929630000000000e-1</cpu>
+      <wall>8.639459609985352e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="10:33: 2"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/default/data-file.xml b/tests/parsers/fixtures/pw/default/data-file.xml
deleted file mode 100644
index c481b8316..000000000
--- a/tests/parsers/fixtures/pw/default/data-file.xml
+++ /dev/null
@@ -1,1056 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.2>
-    <SYMM.3>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.6>
-    <SYMM.7>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
-    <SYMM.8>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.11>
-    <SYMM.12>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.12>
-    <SYMM.13>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.13>
-    <SYMM.14>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.14>
-    <SYMM.15>
-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.15>
-    <SYMM.16>
-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.16>
-    <SYMM.17>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.17>
-    <SYMM.18>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.18>
-    <SYMM.19>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.19>
-    <SYMM.20>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         1          0          0
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.20>
-    <SYMM.21>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-         1          0          0
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-        -1         -1         -1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.23>
-    <SYMM.24>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.392072039090307E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml
index 2320df5ea..e8f1f033f 100644
--- a/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml
+++ b/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml
@@ -811,7 +811,7 @@
       <cpu>1.316427000000000e0</cpu>
       <wall>1.728860139846802e0</wall>
     </total>
-    <partial label="PWSCF" calls="0">
+    <partial label="PWSCF" calls="1">
       <cpu>1.316431000000000e0</cpu>
       <wall>1.728865146636963e0</wall>
     </partial>
diff --git a/tests/parsers/fixtures/pw/failed_base_exception/data-file.xml b/tests/parsers/fixtures/pw/failed_base_exception/data-file.xml
deleted file mode 100644
index e69de29bb..000000000
diff --git a/tests/parsers/fixtures/pw/failed_interrupted/data-file.xml b/tests/parsers/fixtures/pw/failed_interrupted/data-file.xml
deleted file mode 100644
index 6ef85079d..000000000
--- a/tests/parsers/fixtures/pw/failed_interrupted/data-file.xml
+++ /dev/null
@@ -1,48 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
diff --git a/tests/parsers/fixtures/pw/tot_magnetization/data-file.xml b/tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file-schema.xml
similarity index 51%
rename from tests/parsers/fixtures/pw/tot_magnetization/data-file.xml
rename to tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file-schema.xml
index a8594ad7c..d245f5bc9 100644
--- a/tests/parsers/fixtures/pw/tot_magnetization/data-file.xml
+++ b/tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file-schema.xml
@@ -4,7 +4,7 @@
   <general_info>
     <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
     <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
-    <created DATE="23Nov2020" TIME=" 0: 1:20">This run was terminated on:   0: 1:20  23 Nov 2020</created>
+    <created DATE="10Feb2023" TIME="10:33: 2">This run was terminated on:  10:33: 2  10 Feb 2023</created>
     <job></job>
   </general_info>
   <parallel_info>
@@ -23,61 +23,59 @@
       <prefix>aiida</prefix>
       <pseudo_dir>./pseudo/</pseudo_dir>
       <outdir>./out/</outdir>
-      <stress>true</stress>
-      <forces>true</forces>
+      <stress>false</stress>
+      <forces>false</forces>
       <wf_collect>true</wf_collect>
       <disk_io>low</disk_io>
-      <max_seconds>1710</max_seconds>
+      <max_seconds>10000000</max_seconds>
       <nstep>1</nstep>
-      <etot_conv_thr>1.000000000000000e-5</etot_conv_thr>
-      <forc_conv_thr>5.000000000000000e-5</forc_conv_thr>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
       <press_conv_thr>5.000000000000000e-1</press_conv_thr>
       <verbosity>high</verbosity>
       <print_every>100000</print_every>
     </control_variables>
     <atomic_species ntyp="1">
       <species name="Si">
-        <mass>2.808550000000000e1</mass>
+        <mass>2.808500000000000e1</mass>
         <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
-        <starting_magnetization>5.000000000000000e-1</starting_magnetization>
       </species>
     </atomic_species>
-    <atomic_structure nat="2" alat="2.143941531541e1">
+    <atomic_structure nat="2" alat="7.255773194184e0">
       <atomic_positions>
         <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
-        <atom name="Si" index="2">2.542154069152818e0 2.542154069152818e0 2.542154069152818e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
       </atomic_positions>
       <cell>
-        <a1>2.143941531541052e1 0.000000000000000e0 0.000000000000000e0</a1>
-        <a2>0.000000000000000e0 2.143941531541052e1 0.000000000000000e0</a2>
-        <a3>0.000000000000000e0 0.000000000000000e0 2.143941531541052e1</a3>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
       </cell>
     </atomic_structure>
     <dft>
       <functional>PBE</functional>
     </dft>
     <spin>
-      <lsda>true</lsda>
+      <lsda>false</lsda>
       <noncolin>false</noncolin>
       <spinorbit>false</spinorbit>
     </spin>
     <bands>
       <tot_charge>0.000000000000000e0</tot_charge>
-      <tot_magnetization>1.000000000000000e0</tot_magnetization>
-      <occupations>tetrahedra</occupations>
+      <occupations>fixed</occupations>
     </bands>
     <basis>
       <gamma_only>false</gamma_only>
-      <ecutwfc>5.000000000000000e0</ecutwfc>
-      <ecutrho>2.000000000000000e1</ecutrho>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
     </basis>
     <electron_control>
       <diagonalization>davidson</diagonalization>
       <mixing_mode>plain</mixing_mode>
-      <mixing_beta>4.000000000000000e-1</mixing_beta>
-      <conv_thr>5.000000000000000e-6</conv_thr>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
       <mixing_ndim>8</mixing_ndim>
-      <max_nstep>80</max_nstep>
+      <max_nstep>100</max_nstep>
       <real_space_q>false</real_space_q>
       <real_space_beta>false</real_space_beta>
       <tq_smoothing>false</tq_smoothing>
@@ -88,7 +86,7 @@
       <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
     </electron_control>
     <k_points_IBZ>
-      <monkhorst_pack nk1="4" nk2="4" nk3="4" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
     </k_points_IBZ>
     <ion_control>
       <ion_dynamics>none</ion_dynamics>
@@ -99,7 +97,7 @@
     <cell_control>
       <cell_dynamics>none</cell_dynamics>
       <pressure>0.000000000000000e0</pressure>
-      <wmass>5.617100000000001e1</wmass>
+      <wmass>5.617000000000001e1</wmass>
       <cell_factor>0.000000000000000e0</cell_factor>
       <fix_volume>false</fix_volume>
       <fix_area>false</fix_area>
@@ -118,8 +116,8 @@
     <convergence_info>
       <scf_conv>
         <convergence_achieved>true</convergence_achieved>
-        <n_scf_steps>9</n_scf_steps>
-        <scf_error>3.272165362524077e-6</scf_error>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.157273144880249e-7</scf_error>
       </scf_conv>
     </convergence_info>
     <algorithmic_info>
@@ -130,109 +128,113 @@
     </algorithmic_info>
     <atomic_species ntyp="1" pseudo_dir="./pseudo/">
       <species name="Si">
-        <mass>2.808550000000000e1</mass>
+        <mass>2.808500000000000e1</mass>
         <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
-        <starting_magnetization>5.000000000000000e-1</starting_magnetization>
       </species>
     </atomic_species>
-    <atomic_structure nat="2" alat="2.143941531541e1">
+    <atomic_structure nat="2" alat="7.255773194184e0">
       <atomic_positions>
         <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
-        <atom name="Si" index="2">2.542154069152818e0 2.542154069152818e0 2.542154069152818e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
       </atomic_positions>
       <cell>
-        <a1>2.143941531541052e1 0.000000000000000e0 0.000000000000000e0</a1>
-        <a2>0.000000000000000e0 2.143941531541052e1 0.000000000000000e0</a2>
-        <a3>0.000000000000000e0 0.000000000000000e0 2.143941531541052e1</a3>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
       </cell>
     </atomic_structure>
     <basis_set>
       <gamma_only>false</gamma_only>
-      <ecutwfc>5.000000000000000e0</ecutwfc>
-      <ecutrho>2.000000000000000e1</ecutrho>
-      <fft_grid nr1="45" nr2="45" nr3="45"></fft_grid>
-      <fft_smooth nr1="45" nr2="45" nr3="45"></fft_smooth>
-      <fft_box nr1="45" nr2="45" nr3="45"></fft_box>
-      <ngm>42115</ngm>
-      <ngms>42115</ngms>
-      <npwx>5294</npwx>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
       <reciprocal_lattice>
-        <b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
-        <b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
-        <b3>0.000000000000000e0 0.000000000000000e0 1.000000000000000e0</b3>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
       </reciprocal_lattice>
     </basis_set>
     <dft>
       <functional>PBE</functional>
     </dft>
     <magnetization>
-      <lsda>true</lsda>
+      <lsda>false</lsda>
       <noncolin>false</noncolin>
       <spinorbit>false</spinorbit>
-      <total>1.000000000051337e0</total>
-      <absolute>1.605311312967567e0</absolute>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
       <do_magnetization>false</do_magnetization>
     </magnetization>
     <total_energy>
-      <etot>-1.121555873241377e1</etot>
-      <eband>-2.318980390463200e0</eband>
-      <ehart>5.436513177420293e0</ehart>
-      <vtxc>-2.932642896360070e0</vtxc>
-      <etxc>-5.855249750115052e0</etxc>
-      <ewald>-5.378822137133109e-1</ewald>
+      <etot>-1.132585254166234e1</etot>
+      <eband>5.044295977967655e-1</eband>
+      <ehart>6.343468785903416e-1</ehart>
+      <vtxc>-3.401176379414663e0</vtxc>
+      <etxc>-6.196990274133788e0</etxc>
+      <ewald>-8.399471868301120e0</ewald>
     </total_energy>
     <band_structure>
-      <lsda>true</lsda>
+      <lsda>false</lsda>
       <noncolin>false</noncolin>
       <spinorbit>false</spinorbit>
-      <nbnd_up>9</nbnd_up>
-      <nbnd_dw>9</nbnd_dw>
+      <nbnd>4</nbnd>
       <nelec>8.000000000000000e0</nelec>
       <num_of_atomic_wfc>8</num_of_atomic_wfc>
       <wf_collected>true</wf_collected>
-      <two_fermi_energies>-1.802626419363090e-1 -1.647045670072320e-1</two_fermi_energies>
+      <fermi_energy>2.391793687509991e-1</fermi_energy>
+      <highestOccupiedLevel>2.391793687509991e-1</highestOccupiedLevel>
       <starting_k_points>
-        <monkhorst_pack nk1="4" nk2="4" nk3="4" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
       </starting_k_points>
-      <nks>1</nks>
-      <occupations_kind>tetrahedra</occupations_kind>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
       <ks_energies>
-        <k_point weight="1.562500000000e-2">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
-        <npw>5257</npw>
-        <eigenvalues size="18">
-          -4.627266900327013e-1 -3.356162368376330e-1 -1.934607111167672e-1 -1.934607108563655e-1 -1.802941347252734e-1
-          -1.021017639104583e-1 -1.021015261097558e-1 -5.162528649687309e-2 -1.837312800979696e-2 -4.456482409034445e-1
-          -3.253690968412885e-1 -1.901199040108089e-1 -1.646422337692452e-1 -1.646422331503282e-1 -8.237913968631524e-2
-          -8.237871404156291e-2 -5.004996171706725e-2 -1.758937207319913e-2
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.026115550996814e-1 2.391793616174271e-1 2.391793679905444e-1 2.391793687509991e-1
           </eigenvalues>
-        <occupations size="18">
-          9.999999999999996e-1 9.999999999999996e-1 9.999999999999996e-1 9.999999999999996e-1 1.001307267665782e0
-          0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 9.999999999999996e-1
-          9.999999999999996e-1 9.999999999999996e-1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
-          0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.161763621971688e-1 -1.964147711959563e-2 1.939821478291203e-1 1.939821485927354e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -4.947550317665094e-2 -4.947550315185821e-2 1.318431704123763e-1 1.318431757519356e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
           </occupations>
       </ks_energies>
     </band_structure>
-    <forces rank="2" dims="3 2" order="F">
-      1.294907879459404e-2 1.294907879459404e-2 1.294907879459404e-2
-      -1.294907879459404e-2 -1.294907879459404e-2 -1.294907879459404e-2
-      </forces>
-    <stress rank="2" dims="3 3" order="F">
-      7.370938525600033e-6 -3.797235181939665e-6 -3.797235181939665e-6
-      -3.797235181939665e-6 7.370938525600033e-6 -3.797235181939665e-6
-      -3.797235181939665e-6 -3.797235181939665e-6 7.370938525600033e-6
-      </stress>
   </output>
   <status>0</status>
   <timing_info>
     <total label="PWSCF">
-      <cpu>4.507600000000000e1</cpu>
-      <wall>4.683324503898620e1</wall>
+      <cpu>1.170692000000000e0</cpu>
+      <wall>1.460242033004761e0</wall>
     </total>
     <partial label="electrons" calls="1">
-      <cpu>3.970000000000001e1</cpu>
-      <wall>4.109398198127747e1</wall>
+      <cpu>6.929630000000000e-1</cpu>
+      <wall>8.639459609985352e-1</wall>
     </partial>
   </timing_info>
-  <closed DATE="23 Nov 2020" TIME=" 0: 1:20"></closed>
+  <closed DATE="10 Feb 2023" TIME="10:33: 2"></closed>
 </qes:espresso>
diff --git a/tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file.xml b/tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file.xml
deleted file mode 100644
index c481b8316..000000000
--- a/tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file.xml
+++ /dev/null
@@ -1,1056 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
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-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
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- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
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- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
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- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
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- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
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- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
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-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.2>
-    <SYMM.3>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.6>
-    <SYMM.7>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
-    <SYMM.8>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.11>
-    <SYMM.12>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.12>
-    <SYMM.13>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.13>
-    <SYMM.14>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.14>
-    <SYMM.15>
-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.15>
-    <SYMM.16>
-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.16>
-    <SYMM.17>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.17>
-    <SYMM.18>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.18>
-    <SYMM.19>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.19>
-    <SYMM.20>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.20>
-    <SYMM.21>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.21>
-    <SYMM.22>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.22>
-    <SYMM.23>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.23>
-    <SYMM.24>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.392072039090307E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml
new file mode 100644
index 000000000..422b421ea
--- /dev/null
+++ b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml
@@ -0,0 +1,20 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="10:33: 2">This run was terminated on:  10:33: 2  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
diff --git a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml
deleted file mode 100644
index 6ef85079d..000000000
--- a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml
+++ /dev/null
@@ -1,48 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out b/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out
index 9b245b034..c5bcd923d 100644
--- a/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out
+++ b/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 12Jun2019 at 12:30:36
+     Program PWSCF v.6.6 starts on 10Feb2023 at 14:33:44 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,66 +23,71 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
-     Sum         859     433    127                16889     5985     965
+     Sum         931     463    151                18763     6615    1139
 
 
 
      bravais-lattice index     =            0
-     lattice parameter (alat)  =       7.2558  a.u.
-     unit-cell volume          =     270.1072 (a.u.)^3
+     lattice parameter (alat)  =       7.4989  a.u.
+     unit-cell volume          =     298.1764 (a.u.)^3
      number of atoms/cell      =            2
      number of atomic types    =            1
      number of electrons       =         8.00
      number of Kohn-Sham states=            4
      kinetic-energy cutoff     =      30.0000  Ry
      charge density cutoff     =     240.0000  Ry
-     convergence threshold     =      1.0E-19
+     convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     nstep                     =           50
+
 
-     celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(1)=   7.498875  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -89,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -111,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -177,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -188,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -353,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -375,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -441,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -452,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -520,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -609,7 +618,7 @@
    Cartesian axes
 
      site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         1           Si  tau(   1) = (  -0.0000000  -0.0000000  -0.0000000  )
          2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
 
    Crystallographic axes
@@ -621,215 +630,153 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
         k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
         k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
 
-     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     Initial potential from superposition of free atoms
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
 
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Dynamical RAM for           str. fact:       0.29 MB
 
-     total cpu time spent up to now is        0.8 secs
+     Dynamical RAM for           local pot:       0.00 MB
 
-     per-process dynamical memory:    20.0 Mb
+     Dynamical RAM for          nlocal pot:       0.45 MB
 
-     Self-consistent Calculation
+     Dynamical RAM for                qrad:       2.49 MB
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
 
-     total cpu time spent up to now is        1.1 secs
-
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        1.3 secs
+     Dynamical RAM for               rhoin:       0.77 MB
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     Dynamical RAM for            rho*nmix:       4.58 MB
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     Dynamical RAM for           G-vectors:       1.12 MB
 
-     total cpu time spent up to now is        1.5 secs
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
+     Dynamical RAM for                 psi:       0.10 MB
 
-     total cpu time spent up to now is        1.7 secs
+     Dynamical RAM for                hpsi:       0.10 MB
 
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
+     Dynamical RAM for                spsi:       0.10 MB
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
 
-     total cpu time spent up to now is        1.9 secs
+     Dynamical RAM for           addusdens:      53.82 MB
 
-     total energy              =     -22.65168764 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
+     Dynamical RAM for          addusforce:      54.55 MB
 
-     iteration #  6     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.74E-09,  avg # of iterations =  4.3
+     Dynamical RAM for         addusstress:      57.55 MB
 
-     total cpu time spent up to now is        2.2 secs
+     Estimated static dynamical RAM per process >      15.25 MB
 
-     total energy              =     -22.65168888 Ry
-     Harris-Foulkes estimate   =     -22.65168949 Ry
-     estimated scf accuracy    <       0.00000126 Ry
+     Estimated max dynamical RAM per process >      72.79 MB
 
-     iteration #  7     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.74E-09,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.4 secs
-
-     total energy              =     -22.65168902 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <       0.00000004 Ry
-
-     iteration #  8     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  5.21E-10,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.6 secs
-
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          3.7E-10 Ry
-
-     iteration #  9     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  4.64E-12,  avg # of iterations =  4.3
-
-     total cpu time spent up to now is        2.8 secs
-
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          2.3E-10 Ry
+     Initial potential from superposition of free atoms
 
-     iteration # 10     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  2.87E-12,  avg # of iterations =  2.0
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is        3.0 secs
+     total cpu time spent up to now is        1.1 secs
 
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          2.1E-11 Ry
+     Self-consistent Calculation
 
-     iteration # 11     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.58E-13,  avg # of iterations =  2.0
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        3.2 secs
+     total cpu time spent up to now is        1.3 secs
 
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          1.5E-14 Ry
+     total energy              =     -22.65433890 Ry
+     estimated scf accuracy    <       0.08447139 Ry
 
-     iteration # 12     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-13,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        3.4 secs
-
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          2.9E-15 Ry
 
      Maximum CPU time exceeded
 
-     max_seconds     =       3.00
-     elapsed seconds =       3.16
-     Calculation stopped in scf loop at iteration #    12
+     max_seconds     =       1.00
+     elapsed seconds =       1.00
+     Calculation stopped in k-point loop, point #     2
+     Calculation stopped in scf loop at iteration #     1
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      0.59s CPU      0.62s WALL (       1 calls)
-     electrons    :      2.04s CPU      2.54s WALL (       1 calls)
+     init_run     :      0.76s CPU      0.83s WALL (       1 calls)
+     electrons    :      0.14s CPU      0.17s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
-     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.16s CPU      0.18s WALL (       1 calls)
+     hinit0       :      0.55s CPU      0.59s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.31s CPU      0.34s WALL (      12 calls)
-     sum_band     :      0.78s CPU      1.02s WALL (      12 calls)
-     v_of_rho     :      0.39s CPU      0.41s WALL (      13 calls)
-     v_h          :      0.00s CPU      0.02s WALL (      13 calls)
-     v_xc         :      0.39s CPU      0.39s WALL (      13 calls)
-     newd         :      0.59s CPU      0.80s WALL (      13 calls)
-     mix_rho      :      0.04s CPU      0.04s WALL (      12 calls)
+     c_bands      :      0.03s CPU      0.03s WALL (       2 calls)
+     sum_band     :      0.03s CPU      0.05s WALL (       1 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (       2 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       2 calls)
+     v_xc         :      0.05s CPU      0.05s WALL (       2 calls)
+     newd         :      0.08s CPU      0.09s WALL (       2 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       1 calls)
 
      Called by c_bands:
-     init_us_2    :      0.03s CPU      0.03s WALL (      75 calls)
-     cegterg      :      0.27s CPU      0.29s WALL (      36 calls)
+     init_us_2    :      0.00s CPU      0.00s WALL (      11 calls)
+     cegterg      :      0.02s CPU      0.02s WALL (       5 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      36 calls)
-     addusdens    :      0.59s CPU      0.81s WALL (      12 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       1 calls)
+     sum_band:loo :      0.00s CPU      0.00s WALL (       1 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (       3 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (       3 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (       3 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (       3 calls)
+     addusdens    :      0.02s CPU      0.05s WALL (       1 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       1 calls)
+     addusd:dgemm :      0.00s CPU      0.02s WALL (       1 calls)
+     addusd:qvan2 :      0.02s CPU      0.02s WALL (       1 calls)
 
      Called by *egterg:
-     h_psi        :      0.23s CPU      0.27s WALL (     120 calls)
-     s_psi        :      0.01s CPU      0.02s WALL (     120 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (      81 calls)
-     cdiaghg      :      0.01s CPU      0.00s WALL (     117 calls)
-     cegterg:over :      0.01s CPU      0.01s WALL (      81 calls)
-     cegterg:upda :      0.01s CPU      0.00s WALL (      81 calls)
-     cegterg:last :      0.01s CPU      0.00s WALL (      40 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      14 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (       9 calls)
+     h_psi        :      0.02s CPU      0.02s WALL (      17 calls)
+     s_psi        :      0.00s CPU      0.00s WALL (      17 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (       9 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.23s CPU      0.27s WALL (     120 calls)
-     h_psi:calbec :      0.01s CPU      0.02s WALL (     120 calls)
-     vloc_psi     :      0.21s CPU      0.23s WALL (     120 calls)
-     add_vuspsi   :      0.01s CPU      0.02s WALL (     120 calls)
+     h_psi:calbec :      0.00s CPU      0.00s WALL (      17 calls)
+     vloc_psi     :      0.01s CPU      0.02s WALL (      17 calls)
+     add_vuspsi   :      0.00s CPU      0.00s WALL (      17 calls)
 
      General routines
-     calbec       :      0.01s CPU      0.03s WALL (     156 calls)
-     fft          :      0.16s CPU      0.20s WALL (     206 calls)
-     ffts         :      0.02s CPU      0.01s WALL (      25 calls)
-     fftw         :      0.22s CPU      0.24s WALL (    1032 calls)
-     interpolate  :      0.04s CPU      0.04s WALL (      25 calls)
-     davcio       :      0.00s CPU      0.00s WALL (      21 calls)
+     calbec       :      0.00s CPU      0.00s WALL (      20 calls)
+     fft          :      0.03s CPU      0.03s WALL (      26 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       3 calls)
+     fftw         :      0.01s CPU      0.01s WALL (     158 calls)
+     interpolate  :      0.00s CPU      0.00s WALL (       2 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       5 calls)
 
      Parallel routines
-     fft_scatter  :      0.02s CPU      0.03s WALL (    1263 calls)
 
-     PWSCF        :     2.89s CPU         3.42s WALL
+     PWSCF        :      1.19s CPU      1.32s WALL
 
 
-   This run was terminated on:  12:30:39  12Jun2019
+   This run was terminated on:  14:33:46  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml
new file mode 100644
index 000000000..a29da3bc8
--- /dev/null
+++ b/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml
@@ -0,0 +1,838 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="14:33:46">This run was terminated on:  14:33:46  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>1</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>1</n_scf_steps>
+        <scf_error>4.223569493160490e-2</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
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+      <highestOccupiedLevel>1.970909193031811e-1</highestOccupiedLevel>
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+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.197998325113557e-1 1.969315887905699e-1 1.969609271029602e-1 1.970909193031811e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.423199953791052e-1 -4.455798413067797e-2 1.555392146648053e-1 1.555837749430678e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -9.972798364471124e-2 -9.970571174412747e-2 8.326092835606039e-2 8.332641733128559e-2
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.191347000000000e0</cpu>
+      <wall>1.321259975433350e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.406060000000000e-1</cpu>
+      <wall>1.727290153503418e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="14:33:46"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file.xml b/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file.xml
deleted file mode 100644
index 3420c2a25..000000000
--- a/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file.xml
+++ /dev/null
@@ -1,1056 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-F
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.2>
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-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-    </SYMM.6>
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-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
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-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-    </SYMM.11>
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-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-        -1          0          0
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-         1          1          1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
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-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
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-         0          1          0
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-         1          0          0
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-         1          2
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-         1          2
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.391025198125510E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out
index 857285d9e..7598dcb6e 100644
--- a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out
+++ b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out
@@ -1,15 +1,715 @@
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 12Jun2019 at 12:30:36
 
-     [CONTENT REMOVED]
+     Program PWSCF v.6.6 starts on 10Feb2023 at 14:33:44 
 
-     total energy              =     -22.65168903 Ry
-     Harris-Foulkes estimate   =     -22.65168903 Ry
-     estimated scf accuracy    <          2.9E-15 Ry
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
+     Reading input from aiida.in
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  3
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         931     463    151                18763     6615    1139
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.4989  a.u.
+     unit-cell volume          =     298.1764 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     nstep                     =           50
+
+
+     celldm(1)=   7.498875  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
+
+
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients 
+
+
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08500     Si( 1.00)
+
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+                                    s                        frac. trans.
+
+      isym =  1     identity                                     
+
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (  -0.0000000  -0.0000000  -0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
+
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
+
+     Dynamical RAM for           str. fact:       0.29 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.45 MB
+
+     Dynamical RAM for                qrad:       2.49 MB
+
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
+
+     Dynamical RAM for               rhoin:       0.77 MB
+
+     Dynamical RAM for            rho*nmix:       4.58 MB
+
+     Dynamical RAM for           G-vectors:       1.12 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.10 MB
+
+     Dynamical RAM for                hpsi:       0.10 MB
+
+     Dynamical RAM for                spsi:       0.10 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
+
+     Dynamical RAM for           addusdens:      53.82 MB
+
+     Dynamical RAM for          addusforce:      54.55 MB
+
+     Dynamical RAM for         addusstress:      57.55 MB
+
+     Estimated static dynamical RAM per process >      15.25 MB
+
+     Estimated max dynamical RAM per process >      72.79 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        1.1 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.3 secs
+
+     total energy              =     -22.65433890 Ry
+     estimated scf accuracy    <       0.08447139 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
 
      Maximum CPU time exceeded
 
-     max_seconds     =       3.00
-     elapsed seconds =       3.16
-     Calculation stopped in scf loop at iteration #    12
+     max_seconds     =       1.00
+     elapsed seconds =       1.00
+     Calculation stopped in k-point loop, point #     2
+     Calculation stopped in scf loop at iteration #     1
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml
new file mode 100644
index 000000000..a29da3bc8
--- /dev/null
+++ b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml
@@ -0,0 +1,838 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="14:33:46">This run was terminated on:  14:33:46  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>1</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>1</n_scf_steps>
+        <scf_error>4.223569493160490e-2</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="40" nr2="40" nr3="40"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
+      <ngm>18763</ngm>
+      <ngms>6615</ngms>
+      <npwx>869</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132716945232769e1</etot>
+      <eband>9.542341747375813e-2</eband>
+      <ehart>6.301364771070484e-1</ehart>
+      <vtxc>-3.296996351787619e0</vtxc>
+      <etxc>-6.117175766685409e0</etxc>
+      <ewald>-8.127174362289974e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>false</wf_collected>
+      <fermi_energy>1.754849982627778e-1</fermi_energy>
+      <highestOccupiedLevel>1.970909193031811e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.197998325113557e-1 1.969315887905699e-1 1.969609271029602e-1 1.970909193031811e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.423199953791052e-1 -4.455798413067797e-2 1.555392146648053e-1 1.555837749430678e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -9.972798364471124e-2 -9.970571174412747e-2 8.326092835606039e-2 8.332641733128559e-2
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.191347000000000e0</cpu>
+      <wall>1.321259975433350e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.406060000000000e-1</cpu>
+      <wall>1.727290153503418e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="14:33:46"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out b/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out
index b6d89cb10..dfbd0f180 100644
--- a/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out
+++ b/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on  7Jun2019 at 17:14: 0
+     Program PWSCF v.6.6 starts on 10Feb2023 at 12:38:38 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,705 +45,180 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
-
-     48 Sym. Ops., with inversion, found (24 have fractional translation)
-
-
-                                    s                        frac. trans.
-
-      isym =  1     identity
-
- cryst.   s( 1) = (     1          0          0      )
-                  (     0          1          0      )
-                  (     0          0          1      )
-
- cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
-
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
-
- cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
-
- cryst.   s( 3) = (     0         -1          1      )
-                  (     0         -1          0      )
-                  (     1         -1          0      )
-
- cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-
-
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
-
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
-
- cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-
-
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
-
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-
- cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-
-
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
-
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
-
- cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-
-
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
-
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
-
- cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-
-
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
-
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-
- cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-
-
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
-
- cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
-
- cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
-
- cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
-
- cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
-
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-
- cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
-
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-
- cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
-
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-
- cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
-
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
-
- cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
-
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-
- cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
-
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
-
- cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
-
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
-                  (     1          0          0      )
-
- cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
-
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
-                  (     0         -1          1      )
-
- cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
-
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
-
- cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
-
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
-
- cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
-
- cryst.   s(21) = (     0          0          1      )
-                  (     1          0          0      )
-                  (     0          1          0      )
-
- cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-
-
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
-
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
-
- cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-
-
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
-
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
-
- cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-
+        Si             4.00    28.08500     Si( 1.00)
+# CONTENT REMOVED
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
-
- cryst.   s(24) = (     1         -1          0      )
-                  (     0         -1          1      )
-                  (     0         -1          0      )
-
- cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-
-
-      isym = 25     inversion
-
- cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
-
- cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-
-
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
-
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-
- cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-
-
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
-
- cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
-
- cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-
-
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
-
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-
- cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-
-
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
-
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
-
- cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
-
- cryst.   s(30) = (     1          0          0      )
-                  (     0          0          1      )
-                  (     0          1          0      )
-
- cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
-
- cryst.   s(31) = (     0         -1          1      )
-                  (     1         -1          0      )
-                  (     0         -1          0      )
-
- cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-
-
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
-
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
-
- cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-
-
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
-
- cryst.   s(33) = (     1         -1          0      )
-                  (     0         -1          0      )
-                  (     0         -1          1      )
-
- cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
-
- cryst.   s(34) = (     0          0          1      )
-                  (     0          1          0      )
-                  (     1          0          0      )
-
- cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
-
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
-
- cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
-
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
-
- cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-
-
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
-
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
-
- cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-
-
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
-
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
-                  (     0          0          1      )
-
- cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-
-
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
-
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
-
- cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000 -1.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-
-
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
-
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
-                  (     1         -1          0      )
-
- cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-                  (  0.0000000 -1.0000000  0.0000000 )
-
-
-      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
-
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
-
- cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
-
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
-
- cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
-
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-
- cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
-
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-
- cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
-
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
-
- cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
-
-
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
 
- cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+     Dynamical RAM for                 wfc:       0.05 MB
 
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+     Dynamical RAM for           str. fact:       0.26 MB
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+     Dynamical RAM for           local pot:       0.00 MB
 
- cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
+     Dynamical RAM for                qrad:       1.24 MB
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
+     Dynamical RAM for               rhoin:       0.61 MB
 
- cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
+     Dynamical RAM for           G-vectors:       1.01 MB
 
-   Cartesian axes
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
-     site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
-         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-   Crystallographic axes
+     Dynamical RAM for                 psi:       0.09 MB
 
-     site n.     atom                  positions (cryst. coord.)
-         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
-         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     number of k points=     3
-                       cart. coord. in units 2pi/alat
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+     Dynamical RAM for                spsi:       0.09 MB
 
-                       cryst. coord.
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
-        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
 
-     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+     Dynamical RAM for           addusdens:      48.45 MB
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Estimated static dynamical RAM per process >      11.98 MB
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Estimated max dynamical RAM per process >      60.43 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is        0.9 secs
-
-     per-process dynamical memory:    20.0 Mb
+     total cpu time spent up to now is        0.6 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        1.1 secs
-
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        1.3 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        1.5 secs
+     total cpu time spent up to now is        0.8 secs
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     total energy              =     -22.64980764 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
      End of self-consistent calculation
 
-     convergence NOT achieved after   3 iterations: stopping
+     convergence NOT achieved after   2 iterations: stopping
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      0.60s CPU      0.61s WALL (       1 calls)
-     electrons    :      0.50s CPU      0.63s WALL (       1 calls)
+     init_run     :      0.22s CPU      0.27s WALL (       1 calls)
+     electrons    :      0.13s CPU      0.21s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
-     potinit      :      0.05s CPU      0.04s WALL (       1 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.19s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.08s CPU      0.08s WALL (       3 calls)
-     sum_band     :      0.20s CPU      0.26s WALL (       3 calls)
-     v_of_rho     :      0.12s CPU      0.13s WALL (       4 calls)
-     v_h          :      0.00s CPU      0.01s WALL (       4 calls)
-     v_xc         :      0.12s CPU      0.12s WALL (       4 calls)
-     newd         :      0.19s CPU      0.25s WALL (       4 calls)
-     mix_rho      :      0.01s CPU      0.01s WALL (       3 calls)
+     c_bands      :      0.02s CPU      0.02s WALL (       2 calls)
+     sum_band     :      0.04s CPU      0.07s WALL (       2 calls)
+     v_of_rho     :      0.04s CPU      0.05s WALL (       3 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       3 calls)
+     v_xc         :      0.04s CPU      0.04s WALL (       3 calls)
+     newd         :      0.06s CPU      0.12s WALL (       3 calls)
+     mix_rho      :      0.00s CPU      0.00s WALL (       2 calls)
 
      Called by c_bands:
-     init_us_2    :      0.01s CPU      0.01s WALL (      21 calls)
-     cegterg      :      0.07s CPU      0.07s WALL (       9 calls)
+     init_us_2    :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg      :      0.02s CPU      0.02s WALL (       6 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (       9 calls)
-     addusdens    :      0.14s CPU      0.21s WALL (       3 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:loo :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
+     addusdens    :      0.03s CPU      0.06s WALL (       2 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       2 calls)
+     addusd:dgemm :      0.00s CPU      0.03s WALL (       2 calls)
+     addusd:qvan2 :      0.02s CPU      0.03s WALL (       2 calls)
 
      Called by *egterg:
-     h_psi        :      0.07s CPU      0.07s WALL (      30 calls)
-     s_psi        :      0.01s CPU      0.00s WALL (      30 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (      18 calls)
-     cdiaghg      :      0.00s CPU      0.00s WALL (      27 calls)
-     cegterg:over :      0.00s CPU      0.00s WALL (      18 calls)
-     cegterg:upda :      0.00s CPU      0.00s WALL (      18 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (       9 calls)
      cegterg:last :      0.00s CPU      0.00s WALL (       9 calls)
+     h_psi        :      0.02s CPU      0.02s WALL (      18 calls)
+     s_psi        :      0.00s CPU      0.00s WALL (      18 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (       9 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.07s CPU      0.07s WALL (      30 calls)
-     h_psi:calbec :      0.00s CPU      0.01s WALL (      30 calls)
-     vloc_psi     :      0.06s CPU      0.06s WALL (      30 calls)
-     add_vuspsi   :      0.01s CPU      0.00s WALL (      30 calls)
+     h_psi:calbec :      0.00s CPU      0.00s WALL (      18 calls)
+     vloc_psi     :      0.01s CPU      0.01s WALL (      18 calls)
+     add_vuspsi   :      0.00s CPU      0.00s WALL (      18 calls)
 
      General routines
-     calbec       :      0.00s CPU      0.01s WALL (      39 calls)
-     fft          :      0.04s CPU      0.06s WALL (      62 calls)
-     ffts         :      0.01s CPU      0.00s WALL (       7 calls)
-     fftw         :      0.06s CPU      0.06s WALL (     274 calls)
-     interpolate  :      0.02s CPU      0.01s WALL (       7 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       9 calls)
+     calbec       :      0.00s CPU      0.00s WALL (      24 calls)
+     fft          :      0.02s CPU      0.03s WALL (      39 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
+     fftw         :      0.01s CPU      0.01s WALL (     186 calls)
+     interpolate  :      0.00s CPU      0.00s WALL (       3 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.01s CPU      0.01s WALL (     343 calls)
 
-     PWSCF        :     1.37s CPU         1.51s WALL
+     PWSCF        :      0.63s CPU      0.77s WALL
 
 
-   This run was terminated on:  17:14: 2   7Jun2019
+   This run was terminated on:  12:38:39  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml
new file mode 100644
index 000000000..6691e2cbd
--- /dev/null
+++ b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml
@@ -0,0 +1,240 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="12:38:39">This run was terminated on:  12:38:39  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>2</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>2</n_scf_steps>
+        <scf_error>3.089896385405400e-3</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132490381768707e1</etot>
+      <eband>4.659763465786877e-1</eband>
+      <ehart>6.462318831319724e-1</ehart>
+      <vtxc>-3.408296632462451e0</vtxc>
+      <etxc>-6.203801139221626e0</etxc>
+      <ewald>-8.399471868301120e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>false</wf_collected>
+      <fermi_energy>2.340049375126312e-1</fermi_energy>
+      <highestOccupiedLevel>2.340049375126312e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.073575681901900e-1 2.336548072371193e-1 2.336906446526462e-1 2.340049375126312e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.209754891718244e-1 -2.422272089680146e-2 1.889953978374757e-1 1.890679932818285e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -5.440271280733771e-2 -5.435040308495727e-2 1.274357881794962e-1 1.274679413460757e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>6.309830000000001e-1</cpu>
+      <wall>7.707970142364502e-1</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.338379999999999e-1</cpu>
+      <wall>2.056529521942139e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="12:38:39"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml
deleted file mode 100644
index a108ce0a7..000000000
--- a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml
+++ /dev/null
@@ -1,1056 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-F
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.2>
-    <SYMM.3>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.6>
-    <SYMM.7>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
-    <SYMM.8>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.11>
-    <SYMM.12>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.12>
-    <SYMM.13>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.13>
-    <SYMM.14>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.14>
-    <SYMM.15>
-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.15>
-    <SYMM.16>
-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.16>
-    <SYMM.17>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.17>
-    <SYMM.18>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.18>
-    <SYMM.19>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.19>
-    <SYMM.20>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.20>
-    <SYMM.21>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.21>
-    <SYMM.22>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.22>
-    <SYMM.23>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.23>
-    <SYMM.24>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.407492208705585E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out
index 35eefaf5d..dfbd0f180 100644
--- a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out
+++ b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on  7Jun2019 at 17:14: 0
+     Program PWSCF v.6.6 starts on 10Feb2023 at 12:38:38 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,128 +45,180 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
+# CONTENT REMOVED
 
+     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
----- OUTPUT REMOVED ----
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
 
-   Cartesian axes
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
-         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
 
-   Crystallographic axes
+     Dynamical RAM for           str. fact:       0.26 MB
 
-     site n.     atom                  positions (cryst. coord.)
-         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
-         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+     Dynamical RAM for           local pot:       0.00 MB
 
-     number of k points=     3
-                       cart. coord. in units 2pi/alat
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
-                       cryst. coord.
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
-        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+     Dynamical RAM for                qrad:       1.24 MB
 
-     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Dynamical RAM for               rhoin:       0.61 MB
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-     Initial potential from superposition of free atoms
+     Dynamical RAM for           G-vectors:       1.01 MB
 
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
-     total cpu time spent up to now is        0.9 secs
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     per-process dynamical memory:    20.0 Mb
+     Dynamical RAM for                 psi:       0.09 MB
 
-     Self-consistent Calculation
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
+     Dynamical RAM for                spsi:       0.09 MB
 
-     total cpu time spent up to now is        1.1 secs
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
 
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
+     Dynamical RAM for           addusdens:      48.45 MB
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     Estimated static dynamical RAM per process >      11.98 MB
+
+     Estimated max dynamical RAM per process >      60.43 MB
 
-     total cpu time spent up to now is        1.3 secs
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     total cpu time spent up to now is        0.6 secs
+
+     Self-consistent Calculation
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        1.5 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
 
-     End of self-consistent calculation
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     convergence NOT achieved after   3 iterations: stopping
+     total cpu time spent up to now is        0.8 secs
 
-     Writing output data file aiida.save
+     total energy              =     -22.64980764 Ry
+     estimated scf accuracy    <       0.00617979 Ry
+
+     End of self-consistent calculation
 
----- OUTPUT REMOVED ----
+     convergence NOT achieved after   2 iterations: stopping
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      0.22s CPU      0.27s WALL (       1 calls)
+     electrons    :      0.13s CPU      0.21s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.19s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.02s CPU      0.02s WALL (       2 calls)
+     sum_band     :      0.04s CPU      0.07s WALL (       2 calls)
+     v_of_rho     :      0.04s CPU      0.05s WALL (       3 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       3 calls)
+     v_xc         :      0.04s CPU      0.04s WALL (       3 calls)
+     newd         :      0.06s CPU      0.12s WALL (       3 calls)
+     mix_rho      :      0.00s CPU      0.00s WALL (       2 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg      :      0.02s CPU      0.02s WALL (       6 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:loo :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
+     addusdens    :      0.03s CPU      0.06s WALL (       2 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       2 calls)
+     addusd:dgemm :      0.00s CPU      0.03s WALL (       2 calls)
+     addusd:qvan2 :      0.02s CPU      0.03s WALL (       2 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (       9 calls)
+     h_psi        :      0.02s CPU      0.02s WALL (      18 calls)
+     s_psi        :      0.00s CPU      0.00s WALL (      18 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (       9 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.00s CPU      0.00s WALL (      18 calls)
+     vloc_psi     :      0.01s CPU      0.01s WALL (      18 calls)
+     add_vuspsi   :      0.00s CPU      0.00s WALL (      18 calls)
+
+     General routines
+     calbec       :      0.00s CPU      0.00s WALL (      24 calls)
+     fft          :      0.02s CPU      0.03s WALL (      39 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
+     fftw         :      0.01s CPU      0.01s WALL (     186 calls)
+     interpolate  :      0.00s CPU      0.00s WALL (       3 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.01s CPU      0.01s WALL (     343 calls)
 
-     PWSCF        :     1.37s CPU         1.51s WALL
+     PWSCF        :      0.63s CPU      0.77s WALL
 
 
-   This run was terminated on:  17:14: 2   7Jun2019
+   This run was terminated on:  12:38:39  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml
new file mode 100644
index 000000000..6691e2cbd
--- /dev/null
+++ b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml
@@ -0,0 +1,240 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="12:38:39">This run was terminated on:  12:38:39  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>2</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>2</n_scf_steps>
+        <scf_error>3.089896385405400e-3</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132490381768707e1</etot>
+      <eband>4.659763465786877e-1</eband>
+      <ehart>6.462318831319724e-1</ehart>
+      <vtxc>-3.408296632462451e0</vtxc>
+      <etxc>-6.203801139221626e0</etxc>
+      <ewald>-8.399471868301120e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>false</wf_collected>
+      <fermi_energy>2.340049375126312e-1</fermi_energy>
+      <highestOccupiedLevel>2.340049375126312e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.073575681901900e-1 2.336548072371193e-1 2.336906446526462e-1 2.340049375126312e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.209754891718244e-1 -2.422272089680146e-2 1.889953978374757e-1 1.890679932818285e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -5.440271280733771e-2 -5.435040308495727e-2 1.274357881794962e-1 1.274679413460757e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>6.309830000000001e-1</cpu>
+      <wall>7.707970142364502e-1</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.338379999999999e-1</cpu>
+      <wall>2.056529521942139e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="12:38:39"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml
deleted file mode 100644
index 8d9c8ae39..000000000
--- a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-F
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.407492208705585E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml b/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml
index d86246986..7a4d27e73 100644
--- a/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml
+++ b/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml
@@ -210,8 +210,6 @@
     </band_structure>
   </output>
   <status>0</status>
-  <timing_info>
   <!-- TIMING_INFO REMOVED -->
-  </timing_info>
   <closed DATE="18 Jan 2022" TIME="18:22:17"></closed>
 </qes:espresso>
diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out b/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out
index d755161a8..24385177b 100644
--- a/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out
+++ b/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on  9Jul2019 at 16:33:25
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13: 2:42 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -31,7 +37,7 @@
      lattice parameter (alat)  =       7.2558  a.u.
      unit-cell volume          =     270.1072 (a.u.)^3
      number of atoms/cell      =            2
-     number of atomic types    =            2
+     number of atomic types    =            1
      number of electrons       =         8.00
      number of Kohn-Sham states=            4
      kinetic-energy cutoff     =      30.0000  Ry
@@ -39,7 +45,8 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
      nstep                     =           50
 
 
@@ -47,56 +54,40 @@
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
-
-
-     PseudoPot. # 2 for Si read from file:
-     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
-     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
-     Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
-                l(1) =   0
-                l(2) =   0
-                l(3) =   1
-                l(4) =   1
-                l(5) =   2
-                l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si1            4.00    28.08550     Si( 1.00)
-        Si2            4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
-      4 Sym. Ops. (no inversion) found
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -107,313 +98,686 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
 
- cryst.   s( 3) = (    -1          0          0      )
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
                   (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
                   (    -1          0          1      )
 
- cart.    s( 3) = (  0.0000000 -1.0000000  0.0000000 )
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  4     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s( 4) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
+                  (     1          0          0      )
 
- cart.    s( 4) = (  0.0000000  1.0000000  0.0000000 )
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
 
 
-   Cartesian axes
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
-     site n.     atom                  positions (alat units)
-         1           Si1 tau(   1) = (   0.0000000   0.0000000   0.0000000  )
-         2           Si2 tau(   2) = (   0.3535534   0.3535534   0.3721615  )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
-   Crystallographic axes
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
 
-     site n.     atom                  positions (cryst. coord.)
-         1           Si1 tau(   1) = (  0.0000000  0.0000000  0.0000000  )
-         2           Si2 tau(   2) = (  0.2368421  0.2631579  0.2631579  )
 
-     number of k points=     5
-                       cart. coord. in units 2pi/alat
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   0.5000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.2500000
-        k(    4) = (  -0.3535534  -0.3535534  -0.3535534), wk =   0.5000000
-        k(    5) = (  -0.7071068   0.0000000   0.0000000), wk =   0.5000000
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
-                       cryst. coord.
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.5000000
-        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.2500000
-        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.5000000
-        k(    5) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.5000000
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
 
-     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
 
-     Estimated max dynamical RAM per process >      11.20MB
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
-     Initial potential from superposition of free atoms
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
-     total cpu time spent up to now is        1.5 secs
 
-     per-process dynamical memory:    23.1 Mb
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
-     Self-consistent Calculation
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
-     total cpu time spent up to now is        1.8 secs
 
-     total energy              =     -22.64012205 Ry
-     Harris-Foulkes estimate   =     -22.66909738 Ry
-     estimated scf accuracy    <       0.10568828 Ry
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
-     total cpu time spent up to now is        2.1 secs
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
-     total energy              =     -22.64655389 Ry
-     Harris-Foulkes estimate   =     -22.64682590 Ry
-     estimated scf accuracy    <       0.00521948 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.52E-05,  avg # of iterations =  3.0
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
-     total cpu time spent up to now is        2.3 secs
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
-     total energy              =     -22.64833846 Ry
-     Harris-Foulkes estimate   =     -22.64841765 Ry
-     estimated scf accuracy    <       0.00027785 Ry
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  3.47E-06,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        2.6 secs
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
-     total energy              =     -22.64835823 Ry
-     Harris-Foulkes estimate   =     -22.64843482 Ry
-     estimated scf accuracy    <       0.00016365 Ry
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  2.05E-06,  avg # of iterations =  1.4
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
-     total cpu time spent up to now is        2.9 secs
 
-     End of self-consistent calculation
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
-    -5.5224   6.1522   6.5183   6.8594
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
-    -3.0854  -0.7205   5.1396   5.4951
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
 
-    -1.5866  -1.1122   3.4545   3.6985
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
 
-          k =-0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
-    -3.2570  -0.3612   5.0426   5.4341
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+   Cartesian axes
 
-          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
 
-    -1.3612  -1.3611   3.5944   3.5948
+   Crystallographic axes
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
 
-     highest occupied level (ev):     6.8594
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
-!    total energy              =     -22.64837144 Ry
-     Harris-Foulkes estimate   =     -22.64837143 Ry
-     estimated scf accuracy    <       0.00000037 Ry
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
 
-     The total energy is the sum of the following terms:
+     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     one-electron contribution =       5.27086937 Ry
-     hartree contribution      =       1.26988560 Ry
-     xc contribution           =     -12.39469663 Ry
-     ewald contribution        =     -16.79442979 Ry
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
 
-     convergence has been achieved in   5 iterations
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     Forces acting on atoms (cartesian axes, Ry/au):
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
 
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.04912923
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.04912923
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.03170964
-     atom    2 type  2   force =     0.00000000    0.00000000   -0.03128178
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.06672683
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.06672683
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.04554518
-     atom    2 type  2   force =    -0.00000000   -0.00000000    0.04522141
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00369459
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00366862
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00003748
-     atom    2 type  2   force =    -0.00000000    0.00000000    0.00001933
+     Dynamical RAM for           str. fact:       0.26 MB
 
-     Total force =     0.069479     Total SCF correction =     0.000042
+     Dynamical RAM for           local pot:       0.00 MB
 
-     BFGS Geometry Optimization
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
-     number of scf cycles    =   1
-     number of bfgs steps    =   0
+     Dynamical RAM for                qrad:       1.24 MB
 
-     energy   new            =     -22.6483714384 Ry
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     new trust radius        =       0.0491292327 bohr
-     new conv_thr            =       0.0000010000 Ry
+     Dynamical RAM for               rhoin:       0.61 MB
 
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-ATOMIC_POSITIONS (angstrom)
-Si1      0.000000000   0.000000000   0.025998070
-Si2      1.357500000   1.357500000   1.402949298
+     Dynamical RAM for           G-vectors:       1.01 MB
 
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
+     Dynamical RAM for                 psi:       0.09 MB
 
-     total cpu time spent up to now is        3.3 secs
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     per-process dynamical memory:    21.9 Mb
+     Dynamical RAM for                spsi:       0.09 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+
+     Dynamical RAM for           addusdens:      48.45 MB
+
+     Dynamical RAM for          addusforce:      49.10 MB
+
+     Estimated static dynamical RAM per process >      11.98 MB
+
+     Estimated max dynamical RAM per process >      61.08 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        1.2 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.8
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        3.6 secs
+     total cpu time spent up to now is        1.5 secs
 
-     total energy              =     -22.65144307 Ry
-     Harris-Foulkes estimate   =     -22.65143446 Ry
-     estimated scf accuracy    <       0.00007677 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  9.60E-07,  avg # of iterations =  1.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        3.9 secs
+     total cpu time spent up to now is        1.7 secs
 
-     End of self-consistent calculation
+     total energy              =     -22.64980763 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
-     convergence NOT achieved after  2 iterations: stopping
+     End of self-consistent calculation
 
+     convergence NOT achieved after   2 iterations: stopping
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      1.03s CPU      1.06s WALL (       1 calls)
-     electrons    :      2.75s CPU      3.77s WALL (       4 calls)
-     update_pot   :      0.22s CPU      0.23s WALL (       3 calls)
-     forces       :      0.52s CPU      0.72s WALL (       4 calls)
+     init_run     :      0.60s CPU      0.68s WALL (       1 calls)
+     electrons    :      0.38s CPU      0.46s WALL (       1 calls)
 
      Called by init_run:
      wfcinit      :      0.02s CPU      0.03s WALL (       1 calls)
-     wfcinit:atom :      0.00s CPU      0.00s WALL (       5 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       5 calls)
-     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
+     potinit      :      0.05s CPU      0.05s WALL (       1 calls)
+     hinit0       :      0.46s CPU      0.50s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.56s CPU      0.58s WALL (      13 calls)
-     sum_band     :      1.07s CPU      1.62s WALL (      13 calls)
-     v_of_rho     :      0.48s CPU      0.49s WALL (      16 calls)
-     v_h          :      0.00s CPU      0.02s WALL (      16 calls)
-     v_xc         :      0.57s CPU      0.59s WALL (      20 calls)
-     newd         :      0.94s CPU      1.54s WALL (      16 calls)
-     mix_rho      :      0.03s CPU      0.02s WALL (      13 calls)
+     c_bands      :      0.05s CPU      0.05s WALL (       2 calls)
+     sum_band     :      0.15s CPU      0.16s WALL (       2 calls)
+     v_of_rho     :      0.10s CPU      0.12s WALL (       3 calls)
+     v_h          :      0.01s CPU      0.01s WALL (       3 calls)
+     v_xc         :      0.10s CPU      0.12s WALL (       3 calls)
+     newd         :      0.16s CPU      0.24s WALL (       3 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       2 calls)
 
      Called by c_bands:
-     init_us_2    :      0.06s CPU      0.07s WALL (     155 calls)
-     cegterg      :      0.50s CPU      0.50s WALL (      65 calls)
+     init_us_2    :      0.01s CPU      0.01s WALL (      15 calls)
+     cegterg      :      0.04s CPU      0.04s WALL (       6 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      65 calls)
-     addusdens    :      0.92s CPU      1.45s WALL (      13 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:loo :      0.01s CPU      0.01s WALL (       2 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
+     addusdens    :      0.13s CPU      0.14s WALL (       2 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       2 calls)
+     addusd:dgemm :      0.05s CPU      0.06s WALL (       2 calls)
+     addusd:qvan2 :      0.06s CPU      0.06s WALL (       2 calls)
 
      Called by *egterg:
-     h_psi        :      0.45s CPU      0.46s WALL (     216 calls)
-     s_psi        :      0.02s CPU      0.03s WALL (     216 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     146 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     191 calls)
-     cegterg:over :      0.02s CPU      0.01s WALL (     146 calls)
-     cegterg:upda :      0.01s CPU      0.01s WALL (     146 calls)
-     cegterg:last :      0.00s CPU      0.00s WALL (      77 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (       9 calls)
+     h_psi        :      0.04s CPU      0.05s WALL (      18 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      18 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (       9 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.45s CPU      0.46s WALL (     216 calls)
-     h_psi:calbec :      0.04s CPU      0.03s WALL (     216 calls)
-     vloc_psi     :      0.38s CPU      0.39s WALL (     216 calls)
-     add_vuspsi   :      0.02s CPU      0.03s WALL (     216 calls)
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      18 calls)
+     vloc_psi     :      0.03s CPU      0.04s WALL (      18 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      18 calls)
 
      General routines
-     calbec       :      0.06s CPU      0.06s WALL (     361 calls)
-     fft          :      0.25s CPU      0.29s WALL (     291 calls)
-     ffts         :      0.00s CPU      0.01s WALL (      29 calls)
-     fftw         :      0.40s CPU      0.41s WALL (    1842 calls)
-     interpolate  :      0.04s CPU      0.04s WALL (      29 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       5 calls)
+     calbec       :      0.01s CPU      0.01s WALL (      24 calls)
+     fft          :      0.07s CPU      0.07s WALL (      39 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
+     fftw         :      0.03s CPU      0.03s WALL (     186 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       3 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.05s CPU      0.04s WALL (    2162 calls)
 
-     PWSCF        :     5.23s CPU         6.65s WALL
+     PWSCF        :      1.49s CPU      1.70s WALL
 
 
-   This run was terminated on:  16:33:31   9Jul2019
+   This run was terminated on:  13: 2:43  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml
new file mode 100644
index 000000000..66967feb1
--- /dev/null
+++ b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml
@@ -0,0 +1,838 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13: 2:43">This run was terminated on:  13: 2:43  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303203030099e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>2</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>2</n_scf_steps>
+        <scf_error>3.089896411601641e-3</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303203030099e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.499999999723757e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999723757e-1 -2.500000000092081e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.499999999723757e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
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+      <symmetry>
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+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>-2.500000000092081e-1 -2.499999999723757e-1 -2.500000000092081e-1</fractional_translation>
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+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
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+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132490381646577e1</etot>
+      <eband>4.659763768773360e-1</eband>
+      <ehart>6.462318777046488e-1</ehart>
+      <vtxc>-3.408296642910416e0</vtxc>
+      <etxc>-6.203801147585720e0</etxc>
+      <ewald>-8.399471905115888e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>false</wf_collected>
+      <fermi_energy>2.340049426253604e-1</fermi_energy>
+      <highestOccupiedLevel>2.340049426253604e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.073575664592528e-1 2.336548123371296e-1 2.336906497658679e-1 2.340049426253604e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.209754861957403e-1 -2.422271813944279e-2 1.889954025149388e-1 1.890679979455478e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -5.440270929115361e-2 -5.435039957821417e-2 1.274357919796804e-1 1.274679451360290e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.491795000000000e0</cpu>
+      <wall>1.697363853454590e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>3.840800000000002e-1</cpu>
+      <wall>4.559400081634521e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13: 2:43"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
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-T
-    </PP_CHECK_FLAG>
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-T
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-free
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-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
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-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
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- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
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-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
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-./pseudo/
-    </PSEUDO_DIR>
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-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
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-         1          0          0
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-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out
index d1c7ed58d..3ca975031 100644
--- a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out
+++ b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on  9Jul2019 at 16:33:25
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:11: 1 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -31,7 +37,7 @@
      lattice parameter (alat)  =       7.2558  a.u.
      unit-cell volume          =     270.1072 (a.u.)^3
      number of atoms/cell      =            2
-     number of atomic types    =            2
+     number of atomic types    =            1
      number of electrons       =         8.00
      number of Kohn-Sham states=            4
      kinetic-energy cutoff     =      30.0000  Ry
@@ -39,64 +45,49 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
-     nstep                     =            3
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     nstep                     =            1
 
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
-                l(1) =   0
-                l(2) =   0
-                l(3) =   1
-                l(4) =   1
-                l(5) =   2
-                l(6) =   2
-     Q(r) pseudized with 0 coefficients
-
-
-     PseudoPot. # 2 for Si read from file:
-     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
-     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
-     Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si1            4.00    28.08550     Si( 1.00)
-        Si2            4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
       4 Sym. Ops. (no inversion) found
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -107,543 +98,388 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [1,0,0]        
 
  cryst.   s( 2) = (    -1          0          0      )
                   (    -1          0          1      )
                   (    -1          1          0      )
 
- cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+ cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  3     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym =  3     inv. 180 deg rotation - cart. axis [0,1,1]   
 
  cryst.   s( 3) = (    -1          0          0      )
                   (    -1          1          0      )
                   (    -1          0          1      )
 
- cart.    s( 3) = (  0.0000000 -1.0000000  0.0000000 )
-                  ( -1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
+ cart.    s( 3) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym =  4     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym =  4     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
  cryst.   s( 4) = (     1          0          0      )
                   (     0          0          1      )
                   (     0          1          0      )
 
- cart.    s( 4) = (  0.0000000  1.0000000  0.0000000 )
-                  (  1.0000000  0.0000000  0.0000000 )
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
 
 
    Cartesian axes
 
      site n.     atom                  positions (alat units)
-         1           Si1 tau(   1) = (   0.0000000   0.0000000   0.0000000  )
-         2           Si2 tau(   2) = (   0.3535534   0.3535534   0.3721615  )
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.6094401   0.3535534   0.3535534  )
 
    Crystallographic axes
 
      site n.     atom                  positions (cryst. coord.)
-         1           Si1 tau(   1) = (  0.0000000  0.0000000  0.0000000  )
-         2           Si2 tau(   2) = (  0.2368421  0.2631579  0.2631579  )
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.0690608  0.4309392  0.4309392  )
 
      number of k points=     5
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   0.5000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   0.5000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.2500000
         k(    4) = (  -0.3535534  -0.3535534  -0.3535534), wk =   0.5000000
-        k(    5) = (  -0.7071068   0.0000000   0.0000000), wk =   0.5000000
+        k(    5) = (   0.0000000  -0.7071068   0.0000000), wk =   0.5000000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
         k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.5000000
         k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.2500000
         k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.5000000
-        k(    5) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.5000000
+        k(    5) = (  -0.5000000   0.0000000  -0.5000000), wk =   0.5000000
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
      Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
 
-     Estimated max dynamical RAM per process >      11.20MB
-
-     Initial potential from superposition of free atoms
-
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        1.5 secs
-
-     per-process dynamical memory:    23.1 Mb
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     total cpu time spent up to now is        1.8 secs
+     Dynamical RAM for     wfc (w. buffer):       0.27 MB
 
-     total energy              =     -22.64012205 Ry
-     Harris-Foulkes estimate   =     -22.66909738 Ry
-     estimated scf accuracy    <       0.10568828 Ry
+     Dynamical RAM for           str. fact:       0.26 MB
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     Dynamical RAM for           local pot:       0.00 MB
 
-     total cpu time spent up to now is        2.1 secs
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
-     total energy              =     -22.64655389 Ry
-     Harris-Foulkes estimate   =     -22.64682590 Ry
-     estimated scf accuracy    <       0.00521948 Ry
+     Dynamical RAM for                qrad:       1.24 MB
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.52E-05,  avg # of iterations =  3.0
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     total cpu time spent up to now is        2.3 secs
+     Dynamical RAM for               rhoin:       0.61 MB
 
-     total energy              =     -22.64833846 Ry
-     Harris-Foulkes estimate   =     -22.64841765 Ry
-     estimated scf accuracy    <       0.00027785 Ry
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  3.47E-06,  avg # of iterations =  2.0
+     Dynamical RAM for           G-vectors:       1.01 MB
 
-     total cpu time spent up to now is        2.6 secs
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
-     total energy              =     -22.64835823 Ry
-     Harris-Foulkes estimate   =     -22.64843482 Ry
-     estimated scf accuracy    <       0.00016365 Ry
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  2.05E-06,  avg # of iterations =  1.4
+     Dynamical RAM for                 psi:       0.09 MB
 
-     total cpu time spent up to now is        2.9 secs
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     End of self-consistent calculation
+     Dynamical RAM for                spsi:       0.09 MB
 
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
 
-    -5.5224   6.1522   6.5183   6.8594
+     Dynamical RAM for           addusdens:      48.45 MB
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+     Dynamical RAM for          addusforce:      49.10 MB
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+     Estimated static dynamical RAM per process >      12.07 MB
 
-    -3.0854  -0.7205   5.1396   5.4951
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
-
-    -1.5866  -1.1122   3.4545   3.6985
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k =-0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
-
-    -3.2570  -0.3612   5.0426   5.4341
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
-
-    -1.3612  -1.3611   3.5944   3.5948
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     6.8594
-
-!    total energy              =     -22.64837144 Ry
-     Harris-Foulkes estimate   =     -22.64837143 Ry
-     estimated scf accuracy    <       0.00000037 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       5.27086937 Ry
-     hartree contribution      =       1.26988560 Ry
-     xc contribution           =     -12.39469663 Ry
-     ewald contribution        =     -16.79442979 Ry
-
-     convergence has been achieved in   5 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.04912923
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.04912923
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.03170964
-     atom    2 type  2   force =     0.00000000    0.00000000   -0.03128178
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.06672683
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.06672683
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.04554518
-     atom    2 type  2   force =    -0.00000000   -0.00000000    0.04522141
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00369459
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00366862
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00003748
-     atom    2 type  2   force =    -0.00000000    0.00000000    0.00001933
-
-     Total force =     0.069479     Total SCF correction =     0.000042
-
-     BFGS Geometry Optimization
+     Estimated max dynamical RAM per process >      61.17 MB
 
-     number of scf cycles    =   1
-     number of bfgs steps    =   0
-
-     energy   new            =     -22.6483714384 Ry
-
-     new trust radius        =       0.0491292327 bohr
-     new conv_thr            =       0.0000010000 Ry
-
-
-ATOMIC_POSITIONS (angstrom)
-Si1      0.000000000   0.000000000   0.025998070
-Si2      1.357500000   1.357500000   1.402949298
-
-
-
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
+     Initial potential from superposition of free atoms
 
-     total cpu time spent up to now is        3.3 secs
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
 
-     per-process dynamical memory:    21.9 Mb
+     total cpu time spent up to now is        0.5 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.8
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        3.6 secs
+     total cpu time spent up to now is        0.6 secs
 
-     total energy              =     -22.65144307 Ry
-     Harris-Foulkes estimate   =     -22.65143446 Ry
-     estimated scf accuracy    <       0.00007677 Ry
+     total energy              =     -22.32662371 Ry
+     estimated scf accuracy    <       0.10751365 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  9.60E-07,  avg # of iterations =  1.0
+     ethr =  1.34E-03,  avg # of iterations =  1.2
 
-     total cpu time spent up to now is        3.9 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.65144556 Ry
-     Harris-Foulkes estimate   =     -22.65144407 Ry
-     estimated scf accuracy    <       0.00000682 Ry
+     total energy              =     -22.33357102 Ry
+     estimated scf accuracy    <       0.00420184 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.52E-08,  avg # of iterations =  1.2
-
-     total cpu time spent up to now is        4.2 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.5156   6.4098   6.5072   6.6027
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
-
-    -3.1403  -0.5854   5.2372   5.3378
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
-
-    -1.4131  -1.2834   3.5520   3.6186
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k =-0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
-
-    -3.1872  -0.4873   5.2143   5.3175
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+     ethr =  5.25E-05,  avg # of iterations =  4.0
 
-          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
-
-    -1.3492  -1.3491   3.5866   3.5867
+     total cpu time spent up to now is        0.8 secs
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+     total energy              =     -22.33604306 Ry
+     estimated scf accuracy    <       0.00053191 Ry
 
-     highest occupied level (ev):     6.6027
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.65E-06,  avg # of iterations =  3.2
 
-!    total energy              =     -22.65144597 Ry
-     Harris-Foulkes estimate   =     -22.65144595 Ry
-     estimated scf accuracy    <       0.00000003 Ry
+     total cpu time spent up to now is        1.0 secs
 
-     The total energy is the sum of the following terms:
+     total energy              =     -22.33622407 Ry
+     estimated scf accuracy    <       0.00007582 Ry
 
-     one-electron contribution =       5.27231512 Ry
-     hartree contribution      =       1.26897112 Ry
-     xc contribution           =     -12.39412374 Ry
-     ewald contribution        =     -16.79860847 Ry
-
-     convergence has been achieved in   3 iterations
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.48E-07,  avg # of iterations =  5.6
 
-     Forces acting on atoms (cartesian axes, Ry/au):
+     total cpu time spent up to now is        1.1 secs
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.01344212
-     atom    2 type  2   force =     0.00000000    0.00000000   -0.01344212
-     The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00864093
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.00850989
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.01823543
-     atom    2 type  2   force =     0.00000000   -0.00000000   -0.01823543
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.01240510
-     atom    2 type  2   force =     0.00000000    0.00000000    0.01230890
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00098087
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00103133
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000506
-     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000619
+     total energy              =     -22.33626590 Ry
+     estimated scf accuracy    <       0.00007203 Ry
 
-     Total force =     0.019010     Total SCF correction =     0.000008
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.00E-07,  avg # of iterations =  1.2
 
-     number of scf cycles    =   2
-     number of bfgs steps    =   1
+     total cpu time spent up to now is        1.2 secs
 
-     energy   old            =     -22.6483714384 Ry
-     energy   new            =     -22.6514459658 Ry
+     total energy              =     -22.33626270 Ry
+     estimated scf accuracy    <       0.00001520 Ry
 
-     CASE: energy  _new < energy  _old
+     iteration #  7     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.90E-07,  avg # of iterations =  5.8
 
-     new trust radius        =       0.0185053062 bohr
-     new conv_thr            =       0.0000001344 Ry
+     total cpu time spent up to now is        1.3 secs
 
+     total energy              =     -22.33627727 Ry
+     estimated scf accuracy    <       0.00000979 Ry
 
-ATOMIC_POSITIONS (angstrom)
-Si1      0.000000000   0.000000000   0.035790656
-Si2      1.357500000   1.357500000   1.393156712
-
+     iteration #  8     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.22E-07,  avg # of iterations =  1.0
 
+     total cpu time spent up to now is        1.4 secs
 
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
+     total energy              =     -22.33627688 Ry
+     estimated scf accuracy    <       0.00001278 Ry
 
-     total cpu time spent up to now is        4.6 secs
+     iteration #  9     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.22E-07,  avg # of iterations =  1.0
 
-     per-process dynamical memory:    21.9 Mb
+     total cpu time spent up to now is        1.6 secs
 
-     Self-consistent Calculation
+     total energy              =     -22.33627040 Ry
+     estimated scf accuracy    <       0.00001164 Ry
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration # 10     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.0
+     ethr =  1.22E-07,  avg # of iterations =  4.0
 
-     total cpu time spent up to now is        5.0 secs
+     total cpu time spent up to now is        1.8 secs
 
-     total energy              =     -22.65169150 Ry
-     Harris-Foulkes estimate   =     -22.65169011 Ry
-     estimated scf accuracy    <       0.00001040 Ry
+     total energy              =     -22.33627345 Ry
+     estimated scf accuracy    <       0.00000377 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration # 11     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.30E-07,  avg # of iterations =  1.2
+     ethr =  4.71E-08,  avg # of iterations =  1.4
 
-     total cpu time spent up to now is        5.3 secs
+     total cpu time spent up to now is        1.9 secs
 
-     total energy              =     -22.65169220 Ry
-     Harris-Foulkes estimate   =     -22.65169200 Ry
-     estimated scf accuracy    <       0.00000101 Ry
+     total energy              =     -22.33627335 Ry
+     estimated scf accuracy    <       0.00000128 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration # 12     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.27E-08,  avg # of iterations =  1.2
+     ethr =  1.60E-08,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        5.6 secs
+     total cpu time spent up to now is        2.1 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.5150   6.5057   6.5063   6.5069
+    -6.0595   3.0818   6.7230   7.4248
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
 
-    -3.1633  -0.5357   5.2763   5.2769
+    -3.0198  -2.5526   5.1999   6.7805
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.3485  -1.3478   3.5858   3.5862
+    -3.5804   0.7669   1.6982   3.9413
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
           k =-0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
 
-    -3.1630  -0.5363   5.2764   5.2770
+    -4.4630   0.6787   2.5986   6.6548
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+          k = 0.0000-0.7071 0.0000 (   740 PWs)   bands (ev):
 
-    -1.3482  -1.3482   3.5860   3.5860
+    -2.2666  -2.2664   4.4288   4.4290
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     6.5069
+     highest occupied level (ev):     7.4248
 
-!    total energy              =     -22.65169229 Ry
-     Harris-Foulkes estimate   =     -22.65169229 Ry
-     estimated scf accuracy    <          2.6E-09 Ry
+!    total energy              =     -22.33627328 Ry
+     estimated scf accuracy    <       0.00000041 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.99326179 Ry
+     hartree contribution      =       1.35479708 Ry
+     xc contribution           =     -12.44531417 Ry
+     ewald contribution        =     -16.23901797 Ry
 
-     one-electron contribution =       5.27240490 Ry
-     hartree contribution      =       1.26895212 Ry
-     xc contribution           =     -12.39410565 Ry
-     ewald contribution        =     -16.79894365 Ry
-
-     convergence has been achieved in   3 iterations
+     convergence has been achieved in  12 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00010180
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00010180
+     atom    1 type  1   force =     0.16212208    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.16212208    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000298
-     atom    2 type  2   force =     0.00000000   -0.00000000    0.00006916
+     atom    1 type  1   force =     0.17245688    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.17241605    0.00000000    0.00000000
      The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00012561
-     atom    2 type  2   force =     0.00000000   -0.00000000    0.00012561
+     atom    1 type  1   force =     0.32660339   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.32660339    0.00000000    0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00001663
-     atom    2 type  2   force =     0.00000000    0.00000000   -0.00006372
+     atom    1 type  1   force =    -0.31676535    0.00000000    0.00000000
+     atom    2 type  1   force =     0.31670946   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00003394
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00002591
+     atom    1 type  1   force =    -0.02014328    0.00000000    0.00000000
+     atom    2 type  1   force =     0.02018436    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00001294
-     atom    2 type  2   force =    -0.00000000   -0.00000000   -0.00001248
+     atom    1 type  1   force =    -0.00000814   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00002497    0.00000000    0.00000000
+
+     Total force =     0.229275     Total SCF correction =     0.000026
 
-     Total force =     0.000144     Total SCF correction =     0.000018
-     SCF correction compared to forces is large: reduce conv_thr to get better values
+     BFGS Geometry Optimization
 
-     number of scf cycles    =   3
-     number of bfgs steps    =   2
+     number of scf cycles    =   1
+     number of bfgs steps    =   0
 
-     energy   old            =     -22.6514459658 Ry
-     energy   new            =     -22.6516922879 Ry
+     energy   new            =     -22.3362732799 Ry
 
-     CASE: energy  _new < energy  _old
+     new trust radius        =       0.1621220787 bohr
 
-     new trust radius        =       0.0001390859 bohr
-     new conv_thr            =       0.0000000100 Ry
+     The maximum number of steps has been reached.
 
+     End of BFGS Geometry Optimization
 
 ATOMIC_POSITIONS (angstrom)
-Si1     -0.000000000  -0.000000000   0.035717055
-Si2      1.357500000   1.357500000   1.393230313
+Si            0.0857913094        0.0000000000        0.0000000000
+Si            2.2542086906        1.3574999941        1.3574999941
+
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
+     NEW-OLD atomic charge density approx. for the potential
+
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      1.03s CPU      1.06s WALL (       1 calls)
-     electrons    :      2.75s CPU      3.77s WALL (       4 calls)
-     update_pot   :      0.22s CPU      0.23s WALL (       3 calls)
-     forces       :      0.52s CPU      0.72s WALL (       4 calls)
+     init_run     :      0.22s CPU      0.25s WALL (       1 calls)
+     electrons    :      1.27s CPU      1.58s WALL (       1 calls)
+     update_pot   :      0.04s CPU      0.04s WALL (       1 calls)
+     forces       :      0.16s CPU      0.18s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.02s CPU      0.03s WALL (       1 calls)
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       5 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       5 calls)
-     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       5 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.18s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.56s CPU      0.58s WALL (      13 calls)
-     sum_band     :      1.07s CPU      1.62s WALL (      13 calls)
-     v_of_rho     :      0.48s CPU      0.49s WALL (      16 calls)
-     v_h          :      0.00s CPU      0.02s WALL (      16 calls)
-     v_xc         :      0.57s CPU      0.59s WALL (      20 calls)
-     newd         :      0.94s CPU      1.54s WALL (      16 calls)
-     mix_rho      :      0.03s CPU      0.02s WALL (      13 calls)
+     c_bands      :      0.24s CPU      0.28s WALL (      12 calls)
+     sum_band     :      0.41s CPU      0.53s WALL (      12 calls)
+     v_of_rho     :      0.22s CPU      0.27s WALL (      14 calls)
+     v_h          :      0.01s CPU      0.01s WALL (      14 calls)
+     v_xc         :      0.23s CPU      0.29s WALL (      15 calls)
+     newd         :      0.46s CPU      0.60s WALL (      14 calls)
+     mix_rho      :      0.02s CPU      0.03s WALL (      12 calls)
 
      Called by c_bands:
-     init_us_2    :      0.06s CPU      0.07s WALL (     155 calls)
-     cegterg      :      0.50s CPU      0.50s WALL (      65 calls)
+     init_us_2    :      0.02s CPU      0.02s WALL (     130 calls)
+     cegterg      :      0.20s CPU      0.23s WALL (      60 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      65 calls)
-     addusdens    :      0.92s CPU      1.45s WALL (      13 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (      12 calls)
+     sum_band:loo :      0.04s CPU      0.04s WALL (      12 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      60 calls)
+     sum_band:ini :      0.01s CPU      0.01s WALL (      60 calls)
+     sum_band:cal :      0.01s CPU      0.01s WALL (      60 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      60 calls)
+     addusdens    :      0.36s CPU      0.47s WALL (      12 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (      12 calls)
+     addusd:dgemm :      0.12s CPU      0.20s WALL (      12 calls)
+     addusd:qvan2 :      0.18s CPU      0.19s WALL (      12 calls)
 
      Called by *egterg:
-     h_psi        :      0.45s CPU      0.46s WALL (     216 calls)
-     s_psi        :      0.02s CPU      0.03s WALL (     216 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     146 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     191 calls)
-     cegterg:over :      0.02s CPU      0.01s WALL (     146 calls)
-     cegterg:upda :      0.01s CPU      0.01s WALL (     146 calls)
-     cegterg:last :      0.00s CPU      0.00s WALL (      77 calls)
+     cdiaghg      :      0.01s CPU      0.01s WALL (     222 calls)
+     cegterg:over :      0.01s CPU      0.01s WALL (     162 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (     162 calls)
+     cegterg:last :      0.01s CPU      0.01s WALL (     124 calls)
+     h_psi        :      0.16s CPU      0.18s WALL (     227 calls)
+     s_psi        :      0.02s CPU      0.03s WALL (     227 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     162 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.45s CPU      0.46s WALL (     216 calls)
-     h_psi:calbec :      0.04s CPU      0.03s WALL (     216 calls)
-     vloc_psi     :      0.38s CPU      0.39s WALL (     216 calls)
-     add_vuspsi   :      0.02s CPU      0.03s WALL (     216 calls)
+     h_psi:calbec :      0.02s CPU      0.03s WALL (     227 calls)
+     vloc_psi     :      0.11s CPU      0.12s WALL (     227 calls)
+     add_vuspsi   :      0.02s CPU      0.03s WALL (     227 calls)
 
      General routines
-     calbec       :      0.06s CPU      0.06s WALL (     361 calls)
-     fft          :      0.25s CPU      0.29s WALL (     291 calls)
-     ffts         :      0.00s CPU      0.01s WALL (      29 calls)
-     fftw         :      0.40s CPU      0.41s WALL (    1842 calls)
-     interpolate  :      0.04s CPU      0.04s WALL (      29 calls)
+     calbec       :      0.04s CPU      0.04s WALL (     307 calls)
+     fft          :      0.13s CPU      0.15s WALL (     192 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      26 calls)
+     fftw         :      0.11s CPU      0.12s WALL (    1682 calls)
+     interpolate  :      0.01s CPU      0.02s WALL (      14 calls)
      davcio       :      0.00s CPU      0.00s WALL (       5 calls)
 
      Parallel routines
-     fft_scatter  :      0.05s CPU      0.04s WALL (    2162 calls)
 
-     PWSCF        :     5.23s CPU         6.65s WALL
+     PWSCF        :      2.02s CPU      2.43s WALL
 
 
-   This run was terminated on:  16:33:31   9Jul2019
+   This run was terminated on:  13:11: 4  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml
new file mode 100644
index 000000000..071212397
--- /dev/null
+++ b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml
@@ -0,0 +1,716 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:11: 4">This run was terminated on:  13:11: 4  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">4.421959131624302e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>12</n_scf_steps>
+      <scf_error>4.058412955567340e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">4.421959131624302e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.116813663997458e1</etot>
+      <eband>4.262866316159220e-1</eband>
+      <ehart>6.773985400862963e-1</ehart>
+      <vtxc>-3.424714071346436e0</vtxc>
+      <etxc>-6.222657086082231e0</etxc>
+      <ewald>-8.119508987015450e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0
+      -8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>12</n_scf_steps>
+        <scf_error>2.029206477783670e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>2.292752424564590e-1</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">1.621220786991520e-1 2.517352008229087e-17 2.517352008229087e-17</atom>
+        <atom name="Si" index="2">4.259837052925151e0 2.565303203030099e0 2.565303203030100e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>4</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">lattice_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="25" nr2="25" nr3="25"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.116813663997458e1</etot>
+      <eband>4.262866316159220e-1</eband>
+      <ehart>6.634943167993828e-1</ehart>
+      <vtxc>-3.416102867335242e0</vtxc>
+      <etxc>-6.213791882652459e0</etxc>
+      <ewald>-8.119508987015450e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.728547717256589e-1</fermi_energy>
+      <highestOccupiedLevel>2.728547717256589e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>5</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.226809926145025e-1 1.132552780412382e-1 2.470674525637625e-1 2.728547717256589e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="5.000000000000e-1">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.109757885060834e-1 -9.380615115810961e-2 1.910917468371538e-1 2.491771123724660e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -1.315785576586294e-1 2.818300226965187e-2 6.240597423937722e-2 1.448404080047300e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="5.000000000000e-1">-3.535533905932739e-1 -3.535533905932739e-1 -3.535533905932739e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.640106404648248e-1 2.494063972408629e-2 9.549520880726270e-2 2.445577404771031e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="5.000000000000e-1">0.000000000000000e0 -7.071067811865477e-1 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -8.329751896707746e-2 -8.329002811239373e-2 1.627549526730655e-1 1.627623212635522e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0
+      -8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>2.018583000000000e0</cpu>
+      <wall>2.429009914398193e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.273042000000000e0</cpu>
+      <wall>1.581326961517334e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:11: 4"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
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-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
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-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
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-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
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-None
-    </NON-PERIODIC_CELL_CORRECTION>
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-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
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-    <NUMBER_OF_SPECIES type="integer" size="1">
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-    <SPECIE.1>
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-Si
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-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
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-./pseudo/
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-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
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-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/relax_success/aiida.out b/tests/parsers/fixtures/pw/relax_success/aiida.out
index 9e0f02eb5..eeeb0dbe5 100644
--- a/tests/parsers/fixtures/pw/relax_success/aiida.out
+++ b/tests/parsers/fixtures/pw/relax_success/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on  9Jul2019 at 15:57: 9
+     Program PWSCF v.6.6 starts on 10Feb2023 at 12:53:40 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,7 +45,8 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
      nstep                     =           50
 
 
@@ -47,40 +54,40 @@
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -91,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -113,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -179,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -190,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -355,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -377,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -443,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -454,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -522,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -623,8 +630,8 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -633,127 +640,166 @@
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+
+     Dynamical RAM for           str. fact:       0.26 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.41 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
+
+     Dynamical RAM for               rhoin:       0.61 MB
+
+     Dynamical RAM for            rho*nmix:       4.12 MB
+
+     Dynamical RAM for           G-vectors:       1.01 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.09 MB
+
+     Dynamical RAM for                hpsi:       0.09 MB
+
+     Dynamical RAM for                spsi:       0.09 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+
+     Dynamical RAM for           addusdens:      48.45 MB
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Dynamical RAM for          addusforce:      49.10 MB
+
+     Estimated static dynamical RAM per process >      11.98 MB
+
+     Estimated max dynamical RAM per process >      61.08 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is        0.9 secs
-
-     per-process dynamical memory:    20.0 Mb
+     total cpu time spent up to now is        0.6 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        1.1 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        1.3 secs
+     total cpu time spent up to now is        0.7 secs
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     total energy              =     -22.64980763 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  7.72E-05,  avg # of iterations =  3.3
 
-     total cpu time spent up to now is        1.5 secs
+     total cpu time spent up to now is        0.8 secs
+
+     total energy              =     -22.65163481 Ry
+     estimated scf accuracy    <       0.00022785 Ry
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.85E-06,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        0.9 secs
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     total energy              =     -22.65168637 Ry
+     estimated scf accuracy    <       0.00012375 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
+     ethr =  1.55E-06,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is        1.7 secs
+     total cpu time spent up to now is        1.0 secs
 
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
+     total energy              =     -22.65170219 Ry
+     estimated scf accuracy    <       0.00000126 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
+     ethr =  1.58E-08,  avg # of iterations =  7.3
 
-     total cpu time spent up to now is        1.9 secs
+     total cpu time spent up to now is        1.1 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.5131   6.5092   6.5092   6.5092
+    -5.5133   6.5084   6.5084   6.5084
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
 
-    -3.1608  -0.5344   5.2793   5.2793
+    -3.1613  -0.5345   5.2785   5.2785
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.3458  -1.3458   3.5882   3.5882
+    -1.3463  -1.3463   3.5876   3.5876
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     6.5092
+     highest occupied level (ev):     6.5084
 
-!    total energy              =     -22.65168737 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
+!    total energy              =     -22.65170508 Ry
+     estimated scf accuracy    <       0.00000043 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       5.27252556 Ry
+     hartree contribution      =       1.26869371 Ry
+     xc contribution           =     -12.39398054 Ry
+     ewald contribution        =     -16.79894381 Ry
 
-     one-electron contribution =       5.27228525 Ry
-     hartree contribution      =       1.26918029 Ry
-     xc contribution           =     -12.39420925 Ry
-     ewald contribution        =     -16.79894366 Ry
-
-     convergence has been achieved in   5 iterations
+     convergence has been achieved in   6 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
@@ -764,75 +810,81 @@
 
      End of BFGS Geometry Optimization
 
-     Final energy   =     -22.6516873674 Ry
+     Final energy   =     -22.6517050809 Ry
 Begin final coordinates
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.357500000   1.357500000   1.357500000
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.3574999941        1.3574999941        1.3574999941
 End final coordinates
 
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      0.60s CPU      0.62s WALL (       1 calls)
-     electrons    :      0.78s CPU      1.01s WALL (       1 calls)
-     forces       :      0.14s CPU      0.15s WALL (       1 calls)
+     init_run     :      0.23s CPU      0.26s WALL (       1 calls)
+     electrons    :      0.51s CPU      0.57s WALL (       1 calls)
+     forces       :      0.08s CPU      0.08s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
-     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
-     potinit      :      0.04s CPU      0.05s WALL (       1 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.18s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.12s CPU      0.13s WALL (       5 calls)
-     sum_band     :      0.30s CPU      0.42s WALL (       5 calls)
-     v_of_rho     :      0.18s CPU      0.18s WALL (       6 calls)
-     v_h          :      0.01s CPU      0.01s WALL (       6 calls)
-     v_xc         :      0.19s CPU      0.20s WALL (       7 calls)
-     newd         :      0.24s CPU      0.36s WALL (       6 calls)
-     mix_rho      :      0.02s CPU      0.01s WALL (       5 calls)
+     c_bands      :      0.08s CPU      0.08s WALL (       6 calls)
+     sum_band     :      0.18s CPU      0.20s WALL (       6 calls)
+     v_of_rho     :      0.09s CPU      0.11s WALL (       7 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       7 calls)
+     v_xc         :      0.10s CPU      0.12s WALL (       8 calls)
+     newd         :      0.19s CPU      0.23s WALL (       7 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)
 
      Called by c_bands:
-     init_us_2    :      0.01s CPU      0.01s WALL (      36 calls)
-     cegterg      :      0.10s CPU      0.11s WALL (      15 calls)
+     init_us_2    :      0.01s CPU      0.01s WALL (      42 calls)
+     cegterg      :      0.06s CPU      0.07s WALL (      18 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      15 calls)
-     addusdens    :      0.22s CPU      0.33s WALL (       5 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.01s CPU      0.01s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.16s CPU      0.17s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.07s CPU      0.07s WALL (       6 calls)
+     addusd:qvan2 :      0.07s CPU      0.07s WALL (       6 calls)
 
      Called by *egterg:
-     h_psi        :      0.10s CPU      0.11s WALL (      46 calls)
-     s_psi        :      0.00s CPU      0.01s WALL (      46 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (      28 calls)
-     cdiaghg      :      0.00s CPU      0.00s WALL (      43 calls)
-     cegterg:over :      0.00s CPU      0.00s WALL (      28 calls)
-     cegterg:upda :      0.00s CPU      0.00s WALL (      28 calls)
-     cegterg:last :      0.00s CPU      0.00s WALL (      15 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      72 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (      47 calls)
+     h_psi        :      0.05s CPU      0.06s WALL (      75 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      75 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      54 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.10s CPU      0.11s WALL (      46 calls)
-     h_psi:calbec :      0.00s CPU      0.01s WALL (      46 calls)
-     vloc_psi     :      0.10s CPU      0.09s WALL (      46 calls)
-     add_vuspsi   :      0.00s CPU      0.01s WALL (      46 calls)
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      75 calls)
+     vloc_psi     :      0.04s CPU      0.04s WALL (      75 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      75 calls)
 
      General routines
-     calbec       :      0.01s CPU      0.01s WALL (      73 calls)
-     fft          :      0.12s CPU      0.10s WALL (     103 calls)
-     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
-     fftw         :      0.10s CPU      0.10s WALL (     422 calls)
-     interpolate  :      0.02s CPU      0.02s WALL (      11 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       3 calls)
+     calbec       :      0.01s CPU      0.01s WALL (     105 calls)
+     fft          :      0.05s CPU      0.06s WALL (     100 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      0.03s CPU      0.04s WALL (     584 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.01s CPU      0.01s WALL (     536 calls)
 
-     PWSCF        :     1.78s CPU         2.04s WALL
+     PWSCF        :      1.10s CPU      1.22s WALL
 
 
-   This run was terminated on:  15:57:11   9Jul2019
+   This run was terminated on:  12:53:41  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml
new file mode 100644
index 000000000..c18031a68
--- /dev/null
+++ b/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml
@@ -0,0 +1,872 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="12:53:41">This run was terminated on:  12:53:41  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303203030099e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>6</n_scf_steps>
+      <scf_error>4.314753358529426e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303203030099e0 2.565303203030099e0 2.565303203030099e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.132585254046164e1</etot>
+      <eband>5.044296276874980e-1</eband>
+      <ehart>6.343468548923996e-1</ehart>
+      <vtxc>-3.401176378874528e0</vtxc>
+      <etxc>-6.196990272189068e0</etxc>
+      <ewald>-8.399471905115888e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.157376679264713e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773162381e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303203030100e0 2.565303203030100e0 2.565303203030100e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606405871226e0 5.130606405871226e0</a1>
+        <a2>5.130606405871226e0 0.000000000000000e0 5.130606405871226e0</a2>
+        <a3>5.130606405871226e0 5.130606405871226e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.499999999723757e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.499999999723757e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999723757e-1 -2.500000000092081e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.500000000092081e-1 -2.499999999723757e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000092081e-1 -2.499999999723757e-1 -2.500000000092081e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132585254046164e1</etot>
+      <eband>5.044296276874980e-1</eband>
+      <ehart>6.343468548923996e-1</ehart>
+      <vtxc>-3.401176378874528e0</vtxc>
+      <etxc>-6.196990272189068e0</etxc>
+      <ewald>-8.399471905115888e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.391793738059323e-1</fermi_energy>
+      <highestOccupiedLevel>2.391793738059323e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.026115534225515e-1 2.391793666686001e-1 2.391793730622033e-1 2.391793738059323e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.161763592712613e-1 -1.964147442357034e-2 1.939821524438207e-1 1.939821532308044e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -4.947549973339220e-2 -4.947549969073897e-2 1.318431741664421e-1 1.318431794965671e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.094448000000000e0</cpu>
+      <wall>1.218951940536499e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>5.108609999999999e-1</cpu>
+      <wall>5.732290744781494e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="12:53:41"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/relax_success/data-file.xml b/tests/parsers/fixtures/pw/relax_success/data-file.xml
deleted file mode 100644
index c481b8316..000000000
--- a/tests/parsers/fixtures/pw/relax_success/data-file.xml
+++ /dev/null
@@ -1,1056 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.130606450784521E+000  5.130606450784521E+000  0.000000000000000E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.130606450784521E+000  0.000000000000000E+000  5.130606450784521E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
- 0.000000000000000E+000  5.130606450784521E+000  5.130606450784521E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 7.071067811865476E-001  7.071067811865476E-001 -7.071067811865476E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 7.071067811865476E-001 -7.071067811865476E-001  7.071067811865476E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--7.071067811865476E-001  7.071067811865476E-001  7.071067811865476E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.565303225392261E+000 2.565303225392261E+000 2.565303225392261E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-    <SYMM.3>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
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-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
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-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
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-         0         -1          0
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--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-        -1          0          0
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--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-         2          1
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--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
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-         1          1          1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
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-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.16>
-    <SYMM.17>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.17>
-    <SYMM.18>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.18>
-    <SYMM.19>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.19>
-    <SYMM.20>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.20>
-    <SYMM.21>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.21>
-    <SYMM.22>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.22>
-    <SYMM.23>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.23>
-    <SYMM.24>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="36" nr2="36" nr3="36"/>
-    <GVECT_NUMBER type="integer" size="1">
-     16889
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      5985
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="36" nr2b="36" nr3b="36"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.392072039090307E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -7.071067811865476E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       754
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       740
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/scf_success_rVV10/aiida.out b/tests/parsers/fixtures/pw/scf_success_rVV10/aiida.out
new file mode 100644
index 000000000..eb8b13734
--- /dev/null
+++ b/tests/parsers/fixtures/pw/scf_success_rVV10/aiida.out
@@ -0,0 +1,924 @@
+
+     Program PWSCF v.6.6 starts on 11Feb2023 at  8: 9: 3 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
+     Reading input from aiida.in
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  3
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= RVV10
+                           (   1   4  13   4  26   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         931     463    151                18763     6615    1139
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.4989  a.u.
+     unit-cell volume          =     298.1764 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= RVV10
+                           (   1   4  13   4  26   0   0)
+
+     celldm(1)=   7.498875  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
+
+
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients 
+
+
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08500     Si( 1.00)
+
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+                                    s                        frac. trans.
+
+      isym =  1     identity                                     
+
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (  -0.0000000  -0.0000000  -0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
+
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
+
+     Dynamical RAM for           str. fact:       0.29 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.45 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
+
+     Dynamical RAM for               rhoin:       0.77 MB
+
+     Dynamical RAM for            rho*nmix:       4.58 MB
+
+     Dynamical RAM for           G-vectors:       1.12 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.10 MB
+
+     Dynamical RAM for                hpsi:       0.10 MB
+
+     Dynamical RAM for                spsi:       0.10 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
+
+     Dynamical RAM for           addusdens:      53.82 MB
+
+     Estimated static dynamical RAM per process >      14.00 MB
+
+     Estimated max dynamical RAM per process >      67.83 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+
+
+---------------------------------------------------------------------------------
+Carrying out rVV10 run using the following parameters:
+Nqs =      20    Nr_points =    1024   r_max =   100.000
+b_value =  6.30000    beta =  0.00901
+     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
+               0.00161396  0.00249058  0.00375900  0.00559430
+               0.00824984  0.01209221  0.01765183  0.02569619
+               0.03733578  0.05417739  0.07854596  0.11380545
+               0.16482331  0.23864234  0.34545298  0.50000000
+
+Gradients computed in Reciprocal space
+
+---------------------------------------------------------------------------------
+
+
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.045076755407873
+
+     ----------------------------------------------------------------
+
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        3.3 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.051557051259752
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        3.6 secs
+
+     total energy              =     -22.77851658 Ry
+     estimated scf accuracy    <       0.09037312 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.13E-03,  avg # of iterations =  1.7
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.054550503342221
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        3.8 secs
+
+     total energy              =     -22.78355170 Ry
+     estimated scf accuracy    <       0.00576857 Ry
+
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.21E-05,  avg # of iterations =  4.0
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.053178043882394
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =     -22.78579225 Ry
+     estimated scf accuracy    <       0.00037554 Ry
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-06,  avg # of iterations =  2.0
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.054158126675639
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        4.4 secs
+
+     total energy              =     -22.78574247 Ry
+     estimated scf accuracy    <       0.00039866 Ry
+
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-06,  avg # of iterations =  2.0
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.053960382926818
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        4.6 secs
+
+     total energy              =     -22.78579617 Ry
+     estimated scf accuracy    <       0.00002164 Ry
+
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.70E-07,  avg # of iterations =  1.7
+
+
+     ----------------------------------------------------------------
+
+     Non-local correlation energy =              0.053924777362624
+
+     ----------------------------------------------------------------
+
+
+     total cpu time spent up to now is        4.9 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
+
+    -5.8521   5.5030   5.5030   5.5030
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.3536-0.3536 0.3536 (   832 PWs)   bands (ev):
+
+    -3.7300  -1.0979   4.3870   4.3870
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.7071 0.0000 0.0000 (   806 PWs)   bands (ev):
+
+    -2.0279  -2.0279   2.8750   2.8750
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+     highest occupied level (ev):     5.5030
+
+!    total energy              =     -22.78579812 Ry
+     estimated scf accuracy    <       0.00000068 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       4.51073459 Ry
+     hartree contribution      =       1.36150100 Ry
+     xc contribution           =     -12.40368498 Ry
+     ewald contribution        =     -16.25434872 Ry
+
+     convergence has been achieved in   6 iterations
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      2.70s CPU      2.97s WALL (       1 calls)
+     electrons    :      1.46s CPU      1.61s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.00s CPU      0.01s WALL (       3 calls)
+     potinit      :      2.48s CPU      2.71s WALL (       1 calls)
+     hinit0       :      0.18s CPU      0.20s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.08s CPU      0.08s WALL (       6 calls)
+     sum_band     :      0.20s CPU      0.23s WALL (       6 calls)
+     v_of_rho     :      3.44s CPU      3.77s WALL (       7 calls)
+     v_h          :      0.01s CPU      0.01s WALL (       7 calls)
+     v_xc         :      3.43s CPU      3.76s WALL (       7 calls)
+     newd         :      0.22s CPU      0.25s WALL (       7 calls)
+     mix_rho      :      0.01s CPU      0.02s WALL (       6 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.01s CPU      0.01s WALL (      39 calls)
+     cegterg      :      0.06s CPU      0.07s WALL (      18 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.01s CPU      0.01s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.17s CPU      0.20s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.06s CPU      0.08s WALL (       6 calls)
+     addusd:qvan2 :      0.08s CPU      0.09s WALL (       6 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.00s CPU      0.00s WALL (      58 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (      40 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      40 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (      37 calls)
+     h_psi        :      0.05s CPU      0.06s WALL (      61 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      61 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      40 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      61 calls)
+     vloc_psi     :      0.04s CPU      0.04s WALL (      61 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      61 calls)
+
+     General routines
+     calbec       :      0.01s CPU      0.01s WALL (      79 calls)
+     fft          :      0.41s CPU      0.44s WALL (     439 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      0.03s CPU      0.04s WALL (     518 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       7 calls)
+
+     Parallel routines
+
+     PWSCF        :      4.44s CPU      4.90s WALL
+
+
+   This run was terminated on:   8: 9: 8  11Feb2023            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml b/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml
new file mode 100644
index 000000000..23f2e31fe
--- /dev/null
+++ b/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml
@@ -0,0 +1,829 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="11Feb2023" TIME=" 8: 9: 8">This run was terminated on:   8: 9: 8  11 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>rvv10</functional>
+      <vdW>
+        <vdw_corr>none</vdw_corr>
+        <non_local_term>VV10</non_local_term>
+      </vdW>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>3.380370493157544e-7</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inversion" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="40" nr2="40" nr3="40"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
+      <ngm>18763</ngm>
+      <ngms>6615</ngms>
+      <npwx>869</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>RVV10</functional>
+      <vdW>
+        <vdw_corr>none</vdw_corr>
+        <non_local_term>VV10</non_local_term>
+      </vdW>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.139289905833117e1</etot>
+      <eband>2.896212611174768e-1</eband>
+      <ehart>6.807504983593429e-1</ehart>
+      <vtxc>-3.328092102403934e0</vtxc>
+      <etxc>-6.201842487847014e0</etxc>
+      <ewald>-8.127174362289974e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.022310380818089e-1</fermi_energy>
+      <highestOccupiedLevel>2.022310380818089e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.150614702875830e-1 2.022309000847370e-1 2.022309725743554e-1 2.022310380818089e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.370762746598460e-1 -4.034772400247366e-2 1.612207327536419e-1 1.612208640658527e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -7.452392735715891e-2 -7.452379519952260e-2 1.056543309575216e-1 1.056544620617896e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>4.438206000000000e0</cpu>
+      <wall>4.899314880371094e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.459639000000000e0</cpu>
+      <wall>1.611294984817505e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="11 Feb 2023" TIME=" 8: 9: 8"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/tot_magnetization/aiida.out b/tests/parsers/fixtures/pw/tot_magnetization/aiida.out
index 17eb91c08..b78375065 100644
--- a/tests/parsers/fixtures/pw/tot_magnetization/aiida.out
+++ b/tests/parsers/fixtures/pw/tot_magnetization/aiida.out
@@ -1,5 +1,5 @@
 
-     Program PWSCF v.6.6 starts on 23Nov2020 at  0: 0:34 
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:35:22 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
@@ -9,7 +9,9 @@
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
-     Serial version
+     Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
      Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
@@ -17,49 +19,49 @@
      Max number of different atomic species (ntypx) = 10
      Max number of k-points (npk) =  40000
      Max angular momentum in pseudopotentials (lmaxx) =  3
-     Message from routine iosys:
-     BEWARE:  force calculation with tetrahedra (not recommanded)
-     Message from routine iosys:
-     BEWARE: stress calculation with tetrahedra (not recommanded)
      Message from routine  set_nelup_neldw :
      BEWARE: non-integer number of up and down electrons!
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
      Message from routine setup:
      using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
-     Sum        1465    1465    421                42115    42115    6619
+     Sum         859     433    127                16889     5985     965
 
 
 
      bravais-lattice index     =            0
-     lattice parameter (alat)  =      21.4394  a.u.
-     unit-cell volume          =    9854.5957 (a.u.)^3
+     lattice parameter (alat)  =       7.2558  a.u.
+     unit-cell volume          =     270.1072 (a.u.)^3
      number of atoms/cell      =            2
      number of atomic types    =            1
      number of electrons       =         8.00 (up:   4.50, down:   3.50)
      number of Kohn-Sham states=            9
-     kinetic-energy cutoff     =      10.0000  Ry
-     charge density cutoff     =      40.0000  Ry
-     convergence threshold     =      1.0E-05
-     mixing beta               =       0.4000
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
      Exchange-correlation= PBE
                            (   1   4   3   4   0   0   0)
 
-     celldm(1)=  21.439415  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   1.000000   0.000000   0.000000 )  
-               a(2) = (   0.000000   1.000000   0.000000 )  
-               a(3) = (   0.000000   0.000000   1.000000 )  
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  1.000000  0.000000  0.000000 )  
-               b(2) = (  0.000000  1.000000  0.000000 )  
-               b(3) = (  0.000000  0.000000  1.000000 )  
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
@@ -78,49 +80,817 @@
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      Starting magnetic structure 
      atomic species   magnetization
-        Si           0.500
+        Si           0.000
+
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+                                    s                        frac. trans.
+
+      isym =  1     identity                                     
+
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
-      6 Sym. Ops. (no inversion) found
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
 
----- OUTPUT REMOVED ----
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3  Gaussian smearing, width (Ry)=  0.2000
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   0.5000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.3750000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.5000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.3750000
+
+     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.10 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.72 MB
+
+     Dynamical RAM for           str. fact:       0.26 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.41 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       3.68 MB
+
+     Dynamical RAM for               rhoin:       1.23 MB
+
+     Dynamical RAM for            rho*nmix:       8.25 MB
+
+     Dynamical RAM for           G-vectors:       1.01 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.01 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.21 MB
+
+     Dynamical RAM for                hpsi:       0.21 MB
+
+     Dynamical RAM for                spsi:       0.21 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.21 MB
+
+     Dynamical RAM for           addusdens:      48.71 MB
+
+     Estimated static dynamical RAM per process >      19.45 MB
+
+     Estimated max dynamical RAM per process >      68.16 MB
+     Generating pointlists ...
+     new r_m :   0.2526 (alat units)  1.8328 (a.u.) for type    1
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs +    1 random wfcs
+
+     total cpu time spent up to now is        0.6 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    10.00 Ry     beta= 0.40
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  5.4
+     ethr =  1.00E-02,  avg # of iterations =  5.5
 
      Threshold (ethr) on eigenvalues was too large:
      Diagonalizing with lowered threshold
 
      Davidson diagonalization with overlap
-     ethr =  9.82E-04,  avg # of iterations =  1.4
+     ethr =  4.40E-04,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        1.0 secs
 
----- OUTPUT REMOVED ----
+     total energy              =     -22.80294685 Ry
+     estimated scf accuracy    <       0.03940838 Ry
 
-     iteration #  9     ecut=    10.00 Ry     beta= 0.40
+     total magnetization       =     1.00 Bohr mag/cell
+     absolute magnetization    =     1.00 Bohr mag/cell
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.32E-07,  avg # of iterations =  2.7
+     ethr =  4.93E-04,  avg # of iterations =  1.0
+
+     total cpu time spent up to now is        1.3 secs
+
+     total energy              =     -22.80541441 Ry
+     estimated scf accuracy    <       0.00173649 Ry
+
+     total magnetization       =     1.00 Bohr mag/cell
+     absolute magnetization    =     1.00 Bohr mag/cell
+
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.17E-05,  avg # of iterations =  4.7
+
+     total cpu time spent up to now is        1.6 secs
+
+     total energy              =     -22.80553845 Ry
+     estimated scf accuracy    <       0.00003847 Ry
+
+     total magnetization       =     1.00 Bohr mag/cell
+     absolute magnetization    =     1.00 Bohr mag/cell
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.81E-07,  avg # of iterations = 10.0
 
      Magnetic moment per site:
-     atom:    1    charge:    1.5630    magn:    0.1123    constr:    0.0000
-     atom:    2    charge:    1.5756    magn:    0.1128    constr:    0.0000
+     atom:    1    charge:    1.8136    magn:    0.2056    constr:    0.0000
+     atom:    2    charge:    1.8136    magn:    0.2056    constr:    0.0000
 
-     total cpu time spent up to now is       43.2 secs
+     total cpu time spent up to now is        1.9 secs
 
      End of self-consistent calculation
 
----- OUTPUT REMOVED ----
+ ------ SPIN UP ------------
+
+
+          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+
+    -6.1121   5.8357   5.8357   5.8357   8.4400   8.4400   8.4400   9.1914
+    13.6343
+
+     occupation numbers 
+     1.0000   0.6839   0.6839   0.6839   0.1908   0.1908   0.1908   0.1029
+     0.0002
+
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
+
+    -3.7849  -1.1177   4.6458   4.6458   7.3819   9.2271   9.2271  13.5490
+    16.4315
+
+     occupation numbers 
+     1.0000   1.0000   0.8637   0.8637   0.3726   0.0996   0.0996   0.0002
+     0.0000
+
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+
+    -1.9727  -1.9727   3.0042   3.0042   6.5718   6.5718  15.9532  15.9532
+    16.8307
+
+     occupation numbers 
+     1.0000   1.0000   0.9744   0.9744   0.5382   0.5382   0.0000   0.0000
+     0.0000
+
+ ------ SPIN DOWN ----------
+
+
+          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+
+    -5.5843   6.3419   6.3419   6.3419   8.9804   8.9804   8.9804   9.6946
+    14.1469
+
+     occupation numbers 
+     1.0000   0.3539   0.3539   0.3539   0.0404   0.0404   0.0404   0.0171
+     0.0000
+
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
+
+    -3.2684  -0.5829   5.1592   5.1592   7.9178   9.7690   9.7690  14.1910
+    16.9616
+
+     occupation numbers 
+     1.0000   0.9994   0.5948   0.5948   0.1163   0.0155   0.0155   0.0000
+     0.0000
+
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+
+    -1.4563  -1.4563   3.5274   3.5274   7.1437   7.1437  16.4887  16.4887
+    17.3582
+
+     occupation numbers 
+     0.9999   0.9999   0.8617   0.8617   0.2143   0.2143   0.0000   0.0000
+     0.0000
+
+     the spin up/dw Fermi energies are     6.7565    5.6206 ev
+
+!    total energy              =     -22.80554665 Ry
+     estimated scf accuracy    <       0.00000014 Ry
+     smearing contrib. (-TS)   =      -0.32119610 Ry
+     internal energy E=F+TS    =     -22.48435056 Ry
+
+     The total energy is F=E-TS. E is the sum of the following terms:
+     one-electron contribution =       5.56949483 Ry
+     hartree contribution      =       1.03066453 Ry
+     xc contribution           =     -12.28556604 Ry
+     ewald contribution        =     -16.79894388 Ry
+
+     total magnetization       =     1.00 Bohr mag/cell
+     absolute magnetization    =     1.00 Bohr mag/cell
+
+     convergence has been achieved in   4 iterations
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      0.24s CPU      0.29s WALL (       1 calls)
+     electrons    :      1.15s CPU      1.31s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
+     wfcinit:wfcr :      0.01s CPU      0.02s WALL (       6 calls)
+     potinit      :      0.02s CPU      0.04s WALL (       1 calls)
+     hinit0       :      0.16s CPU      0.18s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.31s CPU      0.33s WALL (       5 calls)
+     sum_band     :      0.36s CPU      0.43s WALL (       5 calls)
+     v_of_rho     :      0.20s CPU      0.24s WALL (       5 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       5 calls)
+     v_xc         :      0.20s CPU      0.24s WALL (       5 calls)
+     newd         :      0.31s CPU      0.34s WALL (       5 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (       5 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.01s CPU      0.01s WALL (      66 calls)
+     cegterg      :      0.28s CPU      0.31s WALL (      30 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       5 calls)
+     sum_band:loo :      0.04s CPU      0.04s WALL (       5 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      30 calls)
+     sum_band:ini :      0.00s CPU      0.01s WALL (      30 calls)
+     sum_band:cal :      0.01s CPU      0.01s WALL (      30 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      30 calls)
+     addusdens    :      0.31s CPU      0.37s WALL (       5 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       5 calls)
+     addusd:dgemm :      0.12s CPU      0.15s WALL (      10 calls)
+     addusd:qvan2 :      0.17s CPU      0.18s WALL (      10 calls)
 
-     the spin up/dw Fermi energies are    -4.9052   -4.4818 ev
+     Called by *egterg:
+     cdiaghg      :      0.01s CPU      0.01s WALL (     167 calls)
+     cegterg:over :      0.02s CPU      0.02s WALL (     143 calls)
+     cegterg:upda :      0.01s CPU      0.01s WALL (     143 calls)
+     cegterg:last :      0.02s CPU      0.02s WALL (      65 calls)
+     h_psi        :      0.21s CPU      0.22s WALL (     179 calls)
+     s_psi        :      0.02s CPU      0.03s WALL (     179 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     143 calls)
 
----- OUTPUT REMOVED ----
+     Called by h_psi:
+     h_psi:calbec :      0.03s CPU      0.03s WALL (     179 calls)
+     vloc_psi     :      0.15s CPU      0.16s WALL (     179 calls)
+     add_vuspsi   :      0.03s CPU      0.03s WALL (     179 calls)
 
-   This run was terminated on:   0: 1:20  23Nov2020            
+     General routines
+     calbec       :      0.04s CPU      0.04s WALL (     209 calls)
+     fft          :      0.09s CPU      0.10s WALL (     121 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      20 calls)
+     fftw         :      0.13s CPU      0.14s WALL (    1912 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (      10 calls)
+
+     Parallel routines
+
+     PWSCF        :      1.67s CPU      1.90s WALL
+
+
+   This run was terminated on:  13:35:24  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml b/tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml
new file mode 100644
index 000000000..2bc25443b
--- /dev/null
+++ b/tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml
@@ -0,0 +1,843 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:35:24">This run was terminated on:  13:35:24  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>true</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <smearing degauss="1.000000000000e-1">gaussian</smearing>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <tot_magnetization>1.000000000000000e0</tot_magnetization>
+      <occupations>smearing</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>4</n_scf_steps>
+        <scf_error>6.902881930840175e-8</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
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+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>true</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>1.000000000091455e0</total>
+      <absolute>1.000000000091455e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.140277332746554e1</etot>
+      <eband>4.803686878282557e-1</eband>
+      <ehart>5.153322658490302e-1</ehart>
+      <vtxc>-3.335132818036855e0</vtxc>
+      <etxc>-6.142783017898319e0</etxc>
+      <ewald>-8.399471941931530e0</ewald>
+      <demet>-1.605980485415277e-1</demet>
+    </total_energy>
+    <band_structure>
+      <lsda>true</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd_up>9</nbnd_up>
+      <nbnd_dw>9</nbnd_dw>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <two_fermi_energies>2.482970754441729e-1 2.065524454763539e-1</two_fermi_energies>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>smearing</occupations_kind>
+      <smearing degauss="1.000000000000e-1">gaussian</smearing>
+      <ks_energies>
+        <k_point weight="1.250000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="18">
+          -2.246168045996905e-1 2.144564045017535e-1 2.144564238845450e-1 2.144564308474624e-1 3.101659875372560e-1
+          3.101659883993873e-1 3.101659886557930e-1 3.377773262034529e-1 5.010513651578083e-1 -2.052181762518516e-1
+          2.330599912880484e-1 2.330600264285268e-1 2.330600271530358e-1 3.300251977159745e-1 3.300251986412122e-1
+          3.300251987444578e-1 3.562695436551422e-1 5.198873310706416e-1
+          </eigenvalues>
+        <occupations size="18">
+          9.999999999886889e-1 6.838810469850369e-1 6.838809494621829e-1 6.838809144288577e-1 1.907982309030115e-1
+          1.907982275858937e-1 1.907982265993528e-1 1.028564920241396e-1 1.754586662764758e-4 9.999999971154335e-1
+          3.538773455411188e-1 3.538771607347253e-1 3.538771569244791e-1 4.039084633110298e-2 4.039084519459153e-2
+          4.039084506777025e-2 1.711637019166518e-2 4.684974771261773e-6
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="5.000000000000e-1">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="18">
+          -1.390922215907830e-1 -4.107316543280982e-2 1.707297712545482e-1 1.707297848535798e-1 2.712783799245899e-1
+          3.390902381853991e-1 3.390902422536998e-1 4.979168539411125e-1 6.038463625399967e-1 -1.201114161369843e-1
+          -2.141952085558965e-2 1.895964112766532e-1 1.895964131297842e-1 2.909728038757660e-1 3.590051465046785e-1
+          3.590051715072111e-1 5.215098209409518e-1 6.233266653966265e-1
+          </eigenvalues>
+        <occupations size="18">
+          9.999999785541222e-1 9.999786454361757e-1 8.636721643691621e-1 8.636721223321626e-1 3.725887479005441e-1
+          9.956936449041116e-2 9.956935442499237e-2 2.076567555215454e-4 2.475188068726502e-7 9.999980787516675e-1
+          9.993679561026012e-1 5.947552282003637e-1 5.947552180415050e-1 1.162616426562837e-1 1.554156810075380e-2
+          1.554155429598237e-2 4.210919221783075e-6 1.883901086625148e-9
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="3.750000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="18">
+          -7.249671474410682e-2 -7.249670884835918e-2 1.104037642087268e-1 1.104037924180691e-1 2.415099953011026e-1
+          2.415100062889455e-1 5.862708843556926e-1 5.862709669755388e-1 6.185165764792195e-1 -5.351708290534498e-2
+          -5.351708071384786e-2 1.296284411433985e-1 1.296284456571514e-1 2.625248004084654e-1 2.625248441608355e-1
+          6.059486571794012e-1 6.059486901882192e-1 6.379007390443926e-1
+          </eigenvalues>
+        <occupations size="18">
+          9.999971430607969e-1 9.999971430596680e-1 9.744182514481549e-1 9.744182276783228e-1 5.382332836867974e-1
+          5.382332219794388e-1 8.779094639443057e-7 8.779043621464146e-7 8.218286248570848e-8 9.998824367036296e-1
+          9.998824366893485e-1 8.616736833864325e-1 8.616736692942689e-1 2.143061208045495e-1 2.143059403506682e-1
+          8.101385828353450e-9 8.101363834330391e-9 5.297253220988518e-10
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.665734000000000e0</cpu>
+      <wall>1.897947072982788e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>1.150647000000000e0</cpu>
+      <wall>1.306725025177002e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:35:24"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file-schema.xml
new file mode 100644
index 000000000..3d4fe2cc7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:16:33">This run was terminated on:  13:16:33  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.503261904740564e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026390599045e1</etot>
+      <eband>2.842977606581119e-1</eband>
+      <ehart>6.775677688756824e-1</ehart>
+      <vtxc>-3.325400129016437e0</vtxc>
+      <etxc>-6.136688451497973e0</etxc>
+      <ewald>-8.125498697596406e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      -3.807975393244063e-28 3.807975393244063e-28 -3.807975393244063e-28
+      3.807975393244063e-28 -3.807975393244063e-28 3.807975393244063e-28
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>2.625106942056724e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026479596300e1</etot>
+      <eband>2.834667877356635e-1</eband>
+      <ehart>6.771764062723602e-1</ehart>
+      <vtxc>-3.324800542247413e0</vtxc>
+      <etxc>-6.136178264784169e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
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+      -1.142253971910311e-27 3.807513239701036e-28 1.903756619850518e-27
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.358950167664496e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
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+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
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+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
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+    <symmetries>
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+          1 2
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+      <symmetry>
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+          </equivalent_atoms>
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+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1 2
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+      </symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+          1 2
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+        <equivalent_atoms nat="2" size="2">
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+        <rotation rank="2" dims="3 3" order="F">
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+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
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+        <rotation rank="2" dims="3 3" order="F">
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+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.499999999198301e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
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+        <b3>7.070209634302658e-1 7.070209634302658e-1 -7.070209634302658e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
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+      <do_magnetization>false</do_magnetization>
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+      <vtxc>-3.325009533093459e0</vtxc>
+      <etxc>-6.136360848369366e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.017616368636423e-1</fermi_energy>
+      <highestOccupiedLevel>2.017616368636423e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.153305103000834e-1 2.017615471255883e-1 2.017615620896688e-1 2.017616368636423e-1
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+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      </ks_energies>
+      <ks_energies>
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+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.379657065227231e-1 -4.025761452618138e-2 1.599285857283844e-1 1.599285867869862e-1
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.070209634302658e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -7.533105385695384e-2 -7.533105375285848e-2 1.042103685116979e-1 1.042103685529188e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+    <stress rank="2" dims="3 3" order="F">
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+      1.058791184067875e-22 -5.281001783944444e-7 2.117582368135751e-22
+      2.646977960169688e-22 1.588186776101813e-22 -5.281001783944445e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.121373000000000e1</cpu>
+      <wall>1.250025296211243e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.679080999999998e0</cpu>
+      <wall>1.989597082138062e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:16:33"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
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-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
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-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
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-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
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-None
-    </NON-PERIODIC_CELL_CORRECTION>
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-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
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-         2
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-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
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-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
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-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
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-T
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-F
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-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
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-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
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-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18763
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6615
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file-schema.xml
new file mode 100644
index 000000000..3d4fe2cc7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:16:33">This run was terminated on:  13:16:33  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.503261904740564e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026390599045e1</etot>
+      <eband>2.842977606581119e-1</eband>
+      <ehart>6.775677688756824e-1</ehart>
+      <vtxc>-3.325400129016437e0</vtxc>
+      <etxc>-6.136688451497973e0</etxc>
+      <ewald>-8.125498697596406e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      -3.807975393244063e-28 3.807975393244063e-28 -3.807975393244063e-28
+      3.807975393244063e-28 -3.807975393244063e-28 3.807975393244063e-28
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>2.625106942056724e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026479596300e1</etot>
+      <eband>2.834667877356635e-1</eband>
+      <ehart>6.771764062723602e-1</ehart>
+      <vtxc>-3.324800542247413e0</vtxc>
+      <etxc>-6.136178264784169e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      1.142253971910311e-27 -3.807513239701036e-28 -1.903756619850518e-27
+      -1.142253971910311e-27 3.807513239701036e-28 1.903756619850518e-27
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.358950167664496e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
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+      <symmetry>
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+      <symmetry>
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+      <highestOccupiedLevel>2.017616368636423e-1</highestOccupiedLevel>
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+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+    <stress rank="2" dims="3 3" order="F">
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+      1.058791184067875e-22 -5.281001783944444e-7 2.117582368135751e-22
+      2.646977960169688e-22 1.588186776101813e-22 -5.281001783944445e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.121373000000000e1</cpu>
+      <wall>1.250025296211243e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.679080999999998e0</cpu>
+      <wall>1.989597082138062e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:16:33"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file.xml
deleted file mode 100644
index cd0c1bc2a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file.xml
+++ /dev/null
@@ -1,441 +0,0 @@
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-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <CHARGED_PLATE type="logical" size="1">
-F
-    </CHARGED_PLATE>
-    <GATE_POS type="real" size="1">
- 5.000000000000000E-001
-    </GATE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 2.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 2.000000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-     39455
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="30" nr2="320" nr3="192"/>
-    <GVECT_NUMBER type="integer" size="1">
-    891463
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="24" nr2s="225" nr3s="128"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-    315547
-    </SMOOTH_GVECT_NUMBER>
-    <G-VECTORS iotk_link="./gvectors.dat">
-      <!--This is a link to the file indicated in the iotk_link attribute-->
-    </G-VECTORS>
-    <SMALLBOX_FFT_GRID nr1b="30" nr2b="320" nr3b="192"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-T
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         4
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
--2.183980463490998E-010
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <SPECIE.2>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 6.478646100258784E-002
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.2>
-    <SPECIE.3>
-      <STARTING_MAGNETIZATION type="real" size="1">
--6.478644668283008E-002
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.3>
-    <SPECIE.4>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 2.594152517798598E-009
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.4>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-SLA PW PBX PBC
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-T
-    </SMEARING_METHOD>
-    <SMEARING_TYPE type="integer" size="1">
-         0
-    </SMEARING_TYPE>
-    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
- 5.000000000000000E-004
-    </SMEARING_PARAMETER>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         8
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="15" nk2="1" nk3="1"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="6.666666666666667E-002"/>
-    <K-POINT.2 XYZ="6.664486984361780E-002 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.3 XYZ="1.332897396872356E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.4 XYZ="1.999346095308535E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.5 XYZ="2.665794793744712E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.6 XYZ="3.332243492180892E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.7 XYZ="3.998692190617070E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <K-POINT.8 XYZ="4.665140889053249E-001 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="1.333333333333333E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-       216
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-        36
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-       216
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-        36
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-        16
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         8
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         2
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-        50
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1" UP="30" DW="30">
-        30
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1" UP="25" DW="25">
- 5.000000000000000E+001
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
--1.059917050626825E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file-schema.xml
new file mode 100644
index 000000000..3d4fe2cc7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:16:33">This run was terminated on:  13:16:33  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.503261904740564e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026390599045e1</etot>
+      <eband>2.842977606581119e-1</eband>
+      <ehart>6.775677688756824e-1</ehart>
+      <vtxc>-3.325400129016437e0</vtxc>
+      <etxc>-6.136688451497973e0</etxc>
+      <ewald>-8.125498697596406e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      -3.807975393244063e-28 3.807975393244063e-28 -3.807975393244063e-28
+      3.807975393244063e-28 -3.807975393244063e-28 3.807975393244063e-28
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>2.625106942056724e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026479596300e1</etot>
+      <eband>2.834667877356635e-1</eband>
+      <ehart>6.771764062723602e-1</ehart>
+      <vtxc>-3.324800542247413e0</vtxc>
+      <etxc>-6.136178264784169e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      1.142253971910311e-27 -3.807513239701036e-28 -1.903756619850518e-27
+      -1.142253971910311e-27 3.807513239701036e-28 1.903756619850518e-27
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.358950167664496e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
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+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
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+      <symmetry>
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+        <equivalent_atoms nat="2" size="2">
+          1 2
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
+          1 2
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+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.499999999198301e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
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+      <symmetry>
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      <symmetry>
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+        <equivalent_atoms nat="2" size="2">
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+        <b2>7.070209634302658e-1 -7.070209634302658e-1 7.070209634302658e-1</b2>
+        <b3>7.070209634302658e-1 7.070209634302658e-1 -7.070209634302658e-1</b3>
+      </reciprocal_lattice>
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+      <etxc>-6.136360848369366e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
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+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
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+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
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+      <highestOccupiedLevel>2.017616368636423e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.153305103000834e-1 2.017615471255883e-1 2.017615620896688e-1 2.017616368636423e-1
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      <ks_energies>
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+        <eigenvalues size="4">
+          -1.379657065227231e-1 -4.025761452618138e-2 1.599285857283844e-1 1.599285867869862e-1
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+          -7.533105385695384e-2 -7.533105375285848e-2 1.042103685116979e-1 1.042103685529188e-1
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+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+    <stress rank="2" dims="3 3" order="F">
+      -5.281001783944443e-7 1.058791184067875e-22 2.117582368135751e-22
+      1.058791184067875e-22 -5.281001783944444e-7 2.117582368135751e-22
+      2.646977960169688e-22 1.588186776101813e-22 -5.281001783944445e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.121373000000000e1</cpu>
+      <wall>1.250025296211243e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.679080999999998e0</cpu>
+      <wall>1.989597082138062e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:16:33"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
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-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
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-T
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-T
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-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
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- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
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- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
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--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
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-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
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-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
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-      <ATOM_TYPE type="character" size="1" len="3">
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-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out
index 04862013a..b2c9f23db 100644
--- a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at  9:26:28
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:18:43 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,7 +45,8 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
      nstep                     =           50
 
 
@@ -47,40 +54,40 @@
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -91,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -113,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -179,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -190,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -355,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -377,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -443,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -454,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -522,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -623,8 +630,8 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -633,334 +640,146 @@
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
-
-     Estimated max dynamical RAM per process >      10.86MB
-
-     Initial potential from superposition of free atoms
-
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        2.1 secs
-
-     per-process dynamical memory:    21.7 Mb
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.3 secs
-
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        2.5 secs
-
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
-
-     total cpu time spent up to now is        2.7 secs
-
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
-
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.9 secs
-
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
-
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
-
-     total cpu time spent up to now is        3.1 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.5131   6.5092   6.5092   6.5092
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
-
-    -3.1608  -0.5344   5.2793   5.2793
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
-
-    -1.3458  -1.3458   3.5882   3.5882
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     6.5092
-
-!    total energy              =     -22.65168737 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       5.27228525 Ry
-     hartree contribution      =       1.26918029 Ry
-     xc contribution           =     -12.39420925 Ry
-     ewald contribution        =     -16.79894366 Ry
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
 
-     convergence has been achieved in   5 iterations
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     Forces acting on atoms (cartesian axes, Ry/au):
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     Dynamical RAM for           str. fact:       0.26 MB
 
-     Total force =     0.000000     Total SCF correction =     0.000000
+     Dynamical RAM for           local pot:       0.00 MB
 
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
-     Computing stress (Cartesian axis) and pressure
+     Dynamical RAM for                qrad:       2.49 MB
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   99.22
-   0.00067447   0.00000000   0.00000000         99.22      0.00      0.00
-   0.00000000   0.00067447  -0.00000000          0.00     99.22     -0.00
-   0.00000000   0.00000000   0.00067447          0.00      0.00     99.22
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     kinetic stress (kbar)   2370.77      0.00     -0.00
-                                0.00   2370.77      0.00
-                               -0.00     -0.00   2370.77
+     Dynamical RAM for               rhoin:       0.61 MB
 
-     local   stress (kbar)     11.64     -0.00      0.00
-                               -0.00     11.64      0.00
-                                0.00      0.00     11.64
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-     nonloc. stress (kbar)   1550.35     -0.00     -0.00
-                               -0.00   1550.35      0.00
-                               -0.00     -0.00   1550.35
+     Dynamical RAM for           G-vectors:       1.01 MB
 
-     hartree stress (kbar)    230.41      0.00      0.00
-                                0.00    230.41      0.00
-                                0.00      0.00    230.41
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
-     exc-cor stress (kbar)   2932.34     -0.00     -0.00
-                               -0.00   2932.34      0.00
-                               -0.00      0.00   2932.34
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     corecor stress (kbar)  -3946.63     -0.00     -0.00
-                               -0.00  -3946.63     -0.00
-                               -0.00     -0.00  -3946.63
+     Dynamical RAM for                 psi:       0.09 MB
 
-     ewald   stress (kbar)  -3049.67      0.00      0.00
-                                0.00  -3049.67      0.00
-                                0.00      0.00  -3049.67
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for                spsi:       0.09 MB
 
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
 
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for           addusdens:      48.45 MB
 
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for          addusforce:      49.10 MB
 
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for         addusstress:      51.80 MB
 
+     Estimated static dynamical RAM per process >      13.23 MB
 
+     Estimated max dynamical RAM per process >      65.02 MB
 
-     BFGS Geometry Optimization
-
-     number of scf cycles    =   1
-     number of bfgs steps    =   0
-
-     enthalpy new            =     -22.6516873674 Ry
-
-     new trust radius        =       0.0554245591 bohr
-     new conv_thr            =       0.0000010000 Ry
-
-     new unit-cell volume =    284.00234 a.u.^3 (    42.08480 Ang^3 )
-     density =      2.21634 g/cm^3
-
-CELL_PARAMETERS (angstrom)
-   2.760779815   2.760779815  -0.000000000
-   2.760779815  -0.000000000   2.760779815
-  -0.000000000   2.760779815   2.760779815
-
-ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.380389908   1.380389908   1.380389908
-
-
-
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.39136, renormalised to    8.00000
+     Initial potential from superposition of free atoms
 
-     total cpu time spent up to now is        7.0 secs
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
 
-     per-process dynamical memory:    20.3 Mb
+     total cpu time spent up to now is        1.3 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.0
-
-     total cpu time spent up to now is        7.2 secs
-
-     total energy              =     -22.65664029 Ry
-     Harris-Foulkes estimate   =     -22.85991277 Ry
-     estimated scf accuracy    <       0.00064837 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is        7.4 secs
-
-     total energy              =     -22.65841721 Ry
-     Harris-Foulkes estimate   =     -22.65860019 Ry
-     estimated scf accuracy    <       0.00070882 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  1.0
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        7.6 secs
+     total cpu time spent up to now is        1.6 secs
 
-     total energy              =     -22.65832281 Ry
-     Harris-Foulkes estimate   =     -22.65842746 Ry
-     estimated scf accuracy    <       0.00023771 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792018 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.97E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        7.8 secs
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total energy              =     -22.65834691 Ry
-     Harris-Foulkes estimate   =     -22.65835022 Ry
-     estimated scf accuracy    <       0.00000694 Ry
+     total cpu time spent up to now is        1.8 secs
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  8.68E-08,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        8.0 secs
+     total energy              =     -22.64980763 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
      End of self-consistent calculation
 
-     convergence NOT achieved after  5 iterations: stopping
-
+     convergence NOT achieved after   2 iterations: stopping
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      2.81s CPU      2.84s WALL (       2 calls)
-     electrons    :      4.66s CPU      5.88s WALL (       5 calls)
-     update_pot   :      3.59s CPU      3.59s WALL (       3 calls)
-     forces       :      3.72s CPU      3.86s WALL (       5 calls)
-     stress       :      8.02s CPU      8.42s WALL (       5 calls)
+     init_run     :      0.94s CPU      1.03s WALL (       1 calls)
+     electrons    :      0.37s CPU      0.46s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.04s CPU      0.04s WALL (       2 calls)
-     wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
-     wfcinit:wfcr :      0.03s CPU      0.03s WALL (       6 calls)
-     potinit      :      0.34s CPU      0.34s WALL (       2 calls)
+     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.01s CPU      0.02s WALL (       3 calls)
+     potinit      :      0.26s CPU      0.28s WALL (       1 calls)
+     hinit0       :      0.61s CPU      0.66s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.78s CPU      0.82s WALL (      29 calls)
-     sum_band     :      1.76s CPU      2.36s WALL (      29 calls)
-     v_of_rho     :      1.02s CPU      1.07s WALL (      34 calls)
-     v_h          :      0.04s CPU      0.04s WALL (      34 calls)
-     v_xc         :      1.30s CPU      1.35s WALL (      44 calls)
-     newd         :      1.32s CPU      1.94s WALL (      34 calls)
-     mix_rho      :      0.06s CPU      0.07s WALL (      29 calls)
+     c_bands      :      0.04s CPU      0.05s WALL (       2 calls)
+     sum_band     :      0.13s CPU      0.17s WALL (       2 calls)
+     v_of_rho     :      0.10s CPU      0.11s WALL (       3 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       3 calls)
+     v_xc         :      0.09s CPU      0.10s WALL (       3 calls)
+     newd         :      0.17s CPU      0.21s WALL (       3 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       2 calls)
 
      Called by c_bands:
-     init_us_2    :      0.09s CPU      0.08s WALL (     210 calls)
-     cegterg      :      0.67s CPU      0.71s WALL (      87 calls)
+     init_us_2    :      0.00s CPU      0.01s WALL (      15 calls)
+     cegterg      :      0.03s CPU      0.04s WALL (       6 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      87 calls)
-     addusdens    :      1.25s CPU      1.84s WALL (      29 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       2 calls)
+     sum_band:loo :      0.01s CPU      0.01s WALL (       2 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
+     addusdens    :      0.12s CPU      0.15s WALL (       2 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       2 calls)
+     addusd:dgemm :      0.04s CPU      0.06s WALL (       2 calls)
+     addusd:qvan2 :      0.06s CPU      0.06s WALL (       2 calls)
 
      Called by *egterg:
-     h_psi        :      0.62s CPU      0.65s WALL (     298 calls)
-     s_psi        :      0.04s CPU      0.04s WALL (     298 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     205 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     283 calls)
-     cegterg:over :      0.02s CPU      0.02s WALL (     205 calls)
-     cegterg:upda :      0.00s CPU      0.01s WALL (     205 calls)
-     cegterg:last :      0.00s CPU      0.01s WALL (     102 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      15 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (       9 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (       9 calls)
+     h_psi        :      0.04s CPU      0.05s WALL (      18 calls)
+     s_psi        :      0.00s CPU      0.01s WALL (      18 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (       9 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.62s CPU      0.65s WALL (     298 calls)
-     h_psi:calbec :      0.05s CPU      0.05s WALL (     298 calls)
-     vloc_psi     :      0.54s CPU      0.56s WALL (     298 calls)
-     add_vuspsi   :      0.03s CPU      0.04s WALL (     298 calls)
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      18 calls)
+     vloc_psi     :      0.03s CPU      0.03s WALL (      18 calls)
+     add_vuspsi   :      0.00s CPU      0.01s WALL (      18 calls)
 
      General routines
-     calbec       :      0.10s CPU      0.08s WALL (     460 calls)
-     fft          :      0.56s CPU      0.67s WALL (     652 calls)
-     ffts         :      0.04s CPU      0.02s WALL (      63 calls)
-     fftw         :      0.55s CPU      0.59s WALL (    2538 calls)
-     interpolate  :      0.10s CPU      0.10s WALL (      63 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
+     calbec       :      0.01s CPU      0.01s WALL (      24 calls)
+     fft          :      0.05s CPU      0.06s WALL (      39 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
+     fftw         :      0.02s CPU      0.03s WALL (     186 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       3 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       7 calls)
 
      Parallel routines
-     fft_scatter  :      0.09s CPU      0.08s WALL (    3253 calls)
 
-     PWSCF        :    23.26s CPU        25.16s WALL
+     PWSCF        :      1.61s CPU      1.81s WALL
 
 
-   This run was terminated on:   9:26:53  31May2019
+   This run was terminated on:  13:18:45  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml
new file mode 100644
index 000000000..4d003d826
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml
@@ -0,0 +1,838 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:18:45">This run was terminated on:  13:18:45  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>2</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>2</n_scf_steps>
+        <scf_error>3.089896437797436e-3</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132490381524519e1</etot>
+      <eband>4.659764071759652e-1</eband>
+      <ehart>6.462318722774166e-1</ehart>
+      <vtxc>-3.408296653358267e0</vtxc>
+      <etxc>-6.203801155949602e0</etxc>
+      <ewald>-8.399471941931530e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>false</wf_collected>
+      <fermi_energy>2.340049477380921e-1</fermi_energy>
+      <highestOccupiedLevel>2.340049477380921e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.073575647283254e-1 2.336548174371422e-1 2.336906548790927e-1 2.340049477380921e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.209754832196665e-1 -2.422271538208787e-2 1.889954071924044e-1 1.890680026092688e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -5.440270577497593e-2 -5.435039607148077e-2 1.274357957798667e-1 1.274679489259845e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.604825000000000e0</cpu>
+      <wall>1.806542873382568e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>3.728730000000000e-1</cpu>
+      <wall>4.554820060729980e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:18:45"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
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-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        1
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-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
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-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
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-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
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-         1          2
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-F
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- 5.000000000000000E-001
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- 1.000000000000000E-001
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- 0.000000000000000E+000
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- 5.000000000000000E-001
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-F
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- 0.000000000000000E+000
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- 1.500000000000000E+001
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- 1.200000000000000E+002
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-       869
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-     18763
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-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
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-      6615
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-PBE
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- 0.000000000000000E+000
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- 0.000000000000000E+000
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-pbc
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-F
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-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file-schema.xml
new file mode 100644
index 000000000..4d003d826
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file-schema.xml
@@ -0,0 +1,838 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:18:45">This run was terminated on:  13:18:45  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>2</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_scf_steps>2</n_scf_steps>
+        <scf_error>3.089896437797436e-3</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>0</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>48</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+      <wf_collected>false</wf_collected>
+      <fermi_energy>2.340049477380921e-1</fermi_energy>
+      <highestOccupiedLevel>2.340049477380921e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.073575647283254e-1 2.336548174371422e-1 2.336906548790927e-1 2.340049477380921e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.209754832196665e-1 -2.422271538208787e-2 1.889954071924044e-1 1.890680026092688e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -5.440270577497593e-2 -5.435039607148077e-2 1.274357957798667e-1 1.274679489259845e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.604825000000000e0</cpu>
+      <wall>1.806542873382568e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>3.728730000000000e-1</cpu>
+      <wall>4.554820060729980e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:18:45"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18763
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6615
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out
index e69de29bb..a69284324 100644
--- a/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out
@@ -0,0 +1,119 @@
+
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:16:21
+.. CONTENT REMOVED
+
+!    total energy              =     -22.66052781 Ry
+     estimated scf accuracy    <       0.00000025 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       4.50871095 Ry
+     hartree contribution      =       1.35513554 Ry
+     xc contribution           =     -12.27337690 Ry
+     ewald contribution        =     -16.25099740 Ry
+
+     convergence has been achieved in   5 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The Hubbard contrib.    to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The SCF correction term to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+
+     Total force =     0.000000     Total SCF correction =     0.000000
+
+
+     Computing stress (Cartesian axis) and pressure
+
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.71
+   0.00000486   0.00000000  -0.00000000            0.71        0.00       -0.00
+  -0.00000000   0.00000486  -0.00000000           -0.00        0.71       -0.00
+   0.00000000  -0.00000000   0.00000486            0.00       -0.00        0.71
+
+     kinetic stress (kbar)   2058.42     -0.00      0.00
+                               -0.00   2058.42     -0.00
+                                0.00     -0.00   2058.42
+
+     local   stress (kbar)    -83.60      0.00      0.00
+                                0.00    -83.60      0.00
+                                0.00      0.00    -83.60
+
+     nonloc. stress (kbar)   1372.66     -0.00     -0.00
+                               -0.00   1372.66     -0.00
+                               -0.00     -0.00   1372.66
+
+     hartree stress (kbar)    222.71     -0.00      0.00
+                               -0.00    222.71      0.00
+                                0.00      0.00    222.71
+
+     exc-cor stress (kbar)   2668.25     -0.00     -0.00
+                               -0.00   2668.25     -0.00
+                               -0.00     -0.00   2668.25
+
+     corecor stress (kbar)  -3566.92      0.00      0.00
+                                0.00  -3566.92      0.00
+                                0.00      0.00  -3566.92
+
+     ewald   stress (kbar)  -2670.82     -0.00     -0.00
+                               -0.00  -2670.82     -0.00
+                               -0.00     -0.00  -2670.82
+
+     hubbard stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     DFT-D   stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     XDM     stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     dft-nl  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     TS-vdW  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+
+
+     BFGS Geometry Optimization
+
+     number of scf cycles    =   1
+     number of bfgs steps    =   0
+
+     enthalpy new            =     -22.6605278120 Ry
+
+     new trust radius        =       0.0004193203 bohr
+     new conv_thr            =       0.0000010000 Ry
+
+     new unit-cell volume =    298.46960 a.u.^3 (    44.22863 Ang^3 )
+     density =      2.10887 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+  -0.000000000   2.806884226   2.806884226
+   2.806884226  -0.000000000   2.806884226
+   2.806884226   2.806884226  -0.000000000
+
+ATOMIC_POSITIONS (angstrom)
+Si           -0.0000000000        0.0000000000       -0.0000000000
+Si            1.4034421133        1.4034421133        1.4034421133
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out
index c68acf734..237660290 100644
--- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at  9:26:28
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:15:20 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,7 +45,8 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
      nstep                     =           50
 
 
@@ -47,40 +54,40 @@
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -91,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -113,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -179,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -190,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -355,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -377,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -443,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -454,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -522,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -623,8 +630,8 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -633,112 +640,153 @@
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+
+     Dynamical RAM for           str. fact:       0.26 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.41 MB
+
+     Dynamical RAM for                qrad:       2.49 MB
+
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     Estimated max dynamical RAM per process >      10.86MB
+     Dynamical RAM for               rhoin:       0.61 MB
+
+     Dynamical RAM for            rho*nmix:       4.12 MB
+
+     Dynamical RAM for           G-vectors:       1.01 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.09 MB
+
+     Dynamical RAM for                hpsi:       0.09 MB
+
+     Dynamical RAM for                spsi:       0.09 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+
+     Dynamical RAM for           addusdens:      48.45 MB
+
+     Dynamical RAM for          addusforce:      49.10 MB
+
+     Dynamical RAM for         addusstress:      51.80 MB
+
+     Estimated static dynamical RAM per process >      13.23 MB
+
+     Estimated max dynamical RAM per process >      65.02 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is        2.1 secs
-
-     per-process dynamical memory:    21.7 Mb
+     total cpu time spent up to now is        1.1 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        2.3 secs
+     total cpu time spent up to now is        1.2 secs
 
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792018 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        2.5 secs
+     total cpu time spent up to now is        1.3 secs
 
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
+     total energy              =     -22.64980763 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  7.72E-05,  avg # of iterations =  3.3
 
-     total cpu time spent up to now is        2.7 secs
+     total cpu time spent up to now is        1.4 secs
 
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
+     total energy              =     -22.65163481 Ry
+     estimated scf accuracy    <       0.00022785 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
+     ethr =  2.85E-06,  avg # of iterations =  2.7
 
-     total cpu time spent up to now is        2.9 secs
+     total cpu time spent up to now is        1.6 secs
 
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
+     total energy              =     -22.65168637 Ry
+     estimated scf accuracy    <       0.00012375 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
+     ethr =  1.55E-06,  avg # of iterations =  1.7
+
+     total cpu time spent up to now is        1.8 secs
 
-     total cpu time spent up to now is        3.1 secs
+     total energy              =     -22.65170218 Ry
+     estimated scf accuracy    <       0.00000126 Ry
+
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.58E-08,  avg # of iterations =  7.3
+
+     total cpu time spent up to now is        2.1 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.5131   6.5092   6.5092   6.5092
+    -5.5133   6.5084   6.5084   6.5084
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
 
-    -3.1608  -0.5344   5.2793   5.2793
+    -3.1613  -0.5345   5.2785   5.2785
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.3458  -1.3458   3.5882   3.5882
+    -1.3463  -1.3463   3.5876   3.5876
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     6.5092
+     highest occupied level (ev):     6.5084
 
-!    total energy              =     -22.65168737 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
+!    total energy              =     -22.65170508 Ry
+     estimated scf accuracy    <       0.00000043 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       5.27252568 Ry
+     hartree contribution      =       1.26869366 Ry
+     xc contribution           =     -12.39398054 Ry
+     ewald contribution        =     -16.79894388 Ry
 
-     one-electron contribution =       5.27228525 Ry
-     hartree contribution      =       1.26918029 Ry
-     xc contribution           =     -12.39420925 Ry
-     ewald contribution        =     -16.79894366 Ry
-
-     convergence has been achieved in   5 iterations
+     convergence has been achieved in   6 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
@@ -746,58 +794,58 @@
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   99.22
-   0.00067447   0.00000000   0.00000000         99.22      0.00      0.00
-   0.00000000   0.00067447  -0.00000000          0.00     99.22     -0.00
-   0.00000000   0.00000000   0.00067447          0.00      0.00     99.22
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       98.95
+   0.00067265   0.00000000   0.00000000           98.95        0.00        0.00
+   0.00000000   0.00067265   0.00000000            0.00       98.95        0.00
+   0.00000000  -0.00000000   0.00067265            0.00       -0.00       98.95
 
-     kinetic stress (kbar)   2370.77      0.00     -0.00
-                                0.00   2370.77      0.00
-                               -0.00     -0.00   2370.77
+     kinetic stress (kbar)   2370.55     -0.00     -0.00
+                               -0.00   2370.55     -0.00
+                               -0.00     -0.00   2370.55
 
-     local   stress (kbar)     11.64     -0.00      0.00
-                               -0.00     11.64      0.00
-                                0.00      0.00     11.64
+     local   stress (kbar)     11.77      0.00      0.00
+                                0.00     11.77      0.00
+                                0.00      0.00     11.77
 
-     nonloc. stress (kbar)   1550.35     -0.00     -0.00
-                               -0.00   1550.35      0.00
-                               -0.00     -0.00   1550.35
+     nonloc. stress (kbar)   1550.22      0.00      0.00
+                                0.00   1550.22      0.00
+                                0.00      0.00   1550.22
 
-     hartree stress (kbar)    230.41      0.00      0.00
-                                0.00    230.41      0.00
-                                0.00      0.00    230.41
+     hartree stress (kbar)    230.32      0.00      0.00
+                                0.00    230.32      0.00
+                                0.00      0.00    230.32
 
-     exc-cor stress (kbar)   2932.34     -0.00     -0.00
-                               -0.00   2932.34      0.00
-                               -0.00      0.00   2932.34
+     exc-cor stress (kbar)   2932.38     -0.00     -0.00
+                               -0.00   2932.38     -0.00
+                               -0.00     -0.00   2932.38
 
-     corecor stress (kbar)  -3946.63     -0.00     -0.00
-                               -0.00  -3946.63     -0.00
-                               -0.00     -0.00  -3946.63
+     corecor stress (kbar)  -3946.62      0.00      0.00
+                                0.00  -3946.62      0.00
+                                0.00      0.00  -3946.62
 
-     ewald   stress (kbar)  -3049.67      0.00      0.00
-                                0.00  -3049.67      0.00
-                                0.00      0.00  -3049.67
+     ewald   stress (kbar)  -3049.67     -0.00     -0.00
+                               -0.00  -3049.67     -0.00
+                               -0.00     -0.00  -3049.67
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -820,185 +868,186 @@
      number of scf cycles    =   1
      number of bfgs steps    =   0
 
-     enthalpy new            =     -22.6516873674 Ry
+     enthalpy new            =     -22.6517050785 Ry
 
-     new trust radius        =       0.0554245591 bohr
+     new trust radius        =       0.0552751556 bohr
      new conv_thr            =       0.0000010000 Ry
 
-     new unit-cell volume =    284.00234 a.u.^3 (    42.08480 Ang^3 )
-     density =      2.21634 g/cm^3
+     new unit-cell volume =    283.96424 a.u.^3 (    42.07916 Ang^3 )
+     density =      2.21660 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.760779815   2.760779815  -0.000000000
-   2.760779815  -0.000000000   2.760779815
-  -0.000000000   2.760779815   2.760779815
+   0.000000000   2.760656387   2.760656387
+   2.760656387   0.000000000   2.760656387
+   2.760656387   2.760656387   0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.380389908   1.380389908   1.380389908
+Si            0.0000000000       -0.0000000000        0.0000000000
+Si            1.3803281937        1.3803281937        1.3803281937
 
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
      NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.39136, renormalised to    8.00000
+     extrapolated charge    8.39034, renormalised to    8.00000
 
-     total cpu time spent up to now is        7.0 secs
-
-     per-process dynamical memory:    20.3 Mb
+     total cpu time spent up to now is        4.9 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-06,  avg # of iterations =  5.7
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =     -22.65668717 Ry
+     estimated scf accuracy    <       0.00062489 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.0
+     ethr =  7.81E-06,  avg # of iterations =  3.7
 
-     total cpu time spent up to now is        7.2 secs
+     total cpu time spent up to now is        5.2 secs
 
-     total energy              =     -22.65664029 Ry
-     Harris-Foulkes estimate   =     -22.85991277 Ry
-     estimated scf accuracy    <       0.00064837 Ry
+     total energy              =     -22.65841782 Ry
+     estimated scf accuracy    <       0.00065017 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  3.7
+     ethr =  7.81E-06,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is        7.4 secs
+     total cpu time spent up to now is        5.3 secs
 
-     total energy              =     -22.65841721 Ry
-     Harris-Foulkes estimate   =     -22.65860019 Ry
-     estimated scf accuracy    <       0.00070882 Ry
+     total energy              =     -22.65832413 Ry
+     estimated scf accuracy    <       0.00023707 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  1.0
+     ethr =  2.96E-06,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        7.6 secs
+     total cpu time spent up to now is        5.5 secs
 
-     total energy              =     -22.65832281 Ry
-     Harris-Foulkes estimate   =     -22.65842746 Ry
-     estimated scf accuracy    <       0.00023771 Ry
+     total energy              =     -22.65835425 Ry
+     estimated scf accuracy    <       0.00001226 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.97E-06,  avg # of iterations =  2.0
+     ethr =  1.53E-07,  avg # of iterations =  1.3
 
-     total cpu time spent up to now is        7.8 secs
+     total cpu time spent up to now is        5.6 secs
 
-     total energy              =     -22.65834691 Ry
-     Harris-Foulkes estimate   =     -22.65835022 Ry
-     estimated scf accuracy    <       0.00000694 Ry
+     total energy              =     -22.65835288 Ry
+     estimated scf accuracy    <       0.00000509 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.68E-08,  avg # of iterations =  2.0
+     ethr =  6.36E-08,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is        8.0 secs
+     total cpu time spent up to now is        5.7 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.6927   5.9835   5.9835   5.9835
+    -5.6902   5.9875   5.9875   5.9875
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3477-0.3477-0.3477 (   754 PWs)   bands (ev):
+          k =-0.3477-0.3477 0.3477 (   754 PWs)   bands (ev):
 
-    -3.4678  -0.8207   4.7998   4.7998
+    -3.4647  -0.8180   4.8035   4.8035
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6954 (   740 PWs)   bands (ev):
+          k =-0.6954 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.7082  -1.7082   3.1990   3.1990
+    -1.7049  -1.7049   3.2021   3.2021
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.9835
+     highest occupied level (ev):     5.9875
 
-!    total energy              =     -22.65834853 Ry
-     Harris-Foulkes estimate   =     -22.65834880 Ry
-     estimated scf accuracy    <       0.00000059 Ry
+!    total energy              =     -22.65835330 Ry
+     estimated scf accuracy    <       0.00000004 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.88339392 Ry
+     hartree contribution      =       1.31136873 Ry
+     xc contribution           =     -12.33199711 Ry
+     ewald contribution        =     -16.52111884 Ry
 
-     one-electron contribution =       4.88208327 Ry
-     hartree contribution      =       1.31209087 Ry
-     xc contribution           =     -12.33214252 Ry
-     ewald contribution        =     -16.52038015 Ry
-
-     convergence has been achieved in   5 iterations
+     convergence has been achieved in   6 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The non-local contrib.  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   44.38
-   0.00030172  -0.00000000   0.00000000         44.38     -0.00      0.00
-  -0.00000000   0.00030172   0.00000000         -0.00     44.38      0.00
-   0.00000000   0.00000000   0.00030172          0.00      0.00     44.38
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       44.13
+   0.00029998  -0.00000000  -0.00000000           44.13       -0.00       -0.00
+  -0.00000000   0.00029998  -0.00000000           -0.00       44.13       -0.00
+  -0.00000000  -0.00000000   0.00029998           -0.00       -0.00       44.13
 
-     kinetic stress (kbar)   2206.96      0.00     -0.00
-                                0.00   2206.96      0.00
-                               -0.00      0.00   2206.96
+     kinetic stress (kbar)   2207.11      0.00      0.00
+                                0.00   2207.11      0.00
+                                0.00      0.00   2207.11
 
-     local   stress (kbar)    -39.23     -0.00     -0.00
-                               -0.00    -39.23     -0.00
-                               -0.00     -0.00    -39.23
+     local   stress (kbar)    -38.98      0.00      0.00
+                                0.00    -38.98      0.00
+                                0.00      0.00    -38.98
 
-     nonloc. stress (kbar)   1456.55     -0.00     -0.00
-                               -0.00   1456.55     -0.00
-                               -0.00     -0.00   1456.55
+     nonloc. stress (kbar)   1456.57     -0.00     -0.00
+                               -0.00   1456.57     -0.00
+                               -0.00     -0.00   1456.57
 
-     hartree stress (kbar)    226.54      0.00      0.00
-                                0.00    226.54      0.00
-                                0.00      0.00    226.54
+     hartree stress (kbar)    226.45      0.00      0.00
+                                0.00    226.45      0.00
+                                0.00      0.00    226.45
 
-     exc-cor stress (kbar)   2796.15      0.00      0.00
-                                0.00   2796.15      0.00
-                                0.00      0.00   2796.15
+     exc-cor stress (kbar)   2796.54     -0.00     -0.00
+                               -0.00   2796.54     -0.00
+                               -0.00     -0.00   2796.54
 
-     corecor stress (kbar)  -3750.22     -0.00     -0.00
-                               -0.00  -3750.22     -0.00
-                               -0.00     -0.00  -3750.22
+     corecor stress (kbar)  -3750.69      0.00      0.00
+                                0.00  -3750.69      0.00
+                                0.00      0.00  -3750.69
 
-     ewald   stress (kbar)  -2852.36      0.00      0.00
-                                0.00  -2852.36      0.00
-                                0.00      0.00  -2852.36
+     ewald   stress (kbar)  -2852.87     -0.00     -0.00
+                               -0.00  -2852.87     -0.00
+                               -0.00     -0.00  -2852.87
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -1019,163 +1068,171 @@ Si       1.380389908   1.380389908   1.380389908
      number of scf cycles    =   2
      number of bfgs steps    =   1
 
-     enthalpy old            =     -22.6516873674 Ry
-     enthalpy new            =     -22.6583485325 Ry
+     enthalpy old            =     -22.6517050785 Ry
+     enthalpy new            =     -22.6583533039 Ry
 
      CASE: enthalpy_new < enthalpy_old
 
-     new trust radius        =       0.0481028179 bohr
+     new trust radius        =       0.0476904824 bohr
      new conv_thr            =       0.0000000100 Ry
 
-     new unit-cell volume =    296.33640 a.u.^3 (    43.91252 Ang^3 )
-     density =      2.12409 g/cm^3
+     new unit-cell volume =    296.19028 a.u.^3 (    43.89087 Ang^3 )
+     density =      2.12510 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.800181187   2.800181187   0.000000000
-   2.800181187  -0.000000000   2.800181187
-  -0.000000000   2.800181187   2.800181187
+  -0.000000000   2.799720885   2.799720885
+   2.799720885  -0.000000000   2.799720885
+   2.799720885   2.799720885  -0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000  -0.000000000
-Si       1.400090594   1.400090594   1.400090594
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.3998604428        1.3998604428        1.3998604428
 
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
      NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.33293, renormalised to    8.00000
+     extrapolated charge    8.33018, renormalised to    8.00000
 
-     total cpu time spent up to now is       12.3 secs
-
-     per-process dynamical memory:    20.3 Mb
+     total cpu time spent up to now is        8.5 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  3.7
+     ethr =  1.00E-06,  avg # of iterations =  5.7
 
-     total cpu time spent up to now is       12.5 secs
+     total cpu time spent up to now is        8.6 secs
 
-     total energy              =     -22.65909357 Ry
-     Harris-Foulkes estimate   =     -22.82591286 Ry
-     estimated scf accuracy    <       0.00051314 Ry
+     total energy              =     -22.65914530 Ry
+     estimated scf accuracy    <       0.00048749 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  3.7
+     ethr =  6.09E-06,  avg # of iterations =  3.0
 
-     total cpu time spent up to now is       12.7 secs
+     total cpu time spent up to now is        8.8 secs
 
-     total energy              =     -22.66041715 Ry
-     Harris-Foulkes estimate   =     -22.66055146 Ry
-     estimated scf accuracy    <       0.00051383 Ry
+     total energy              =     -22.66042167 Ry
+     estimated scf accuracy    <       0.00045106 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  1.0
+     ethr =  5.64E-06,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       12.9 secs
+     total cpu time spent up to now is        9.0 secs
 
-     total energy              =     -22.66035185 Ry
-     Harris-Foulkes estimate   =     -22.66042492 Ry
-     estimated scf accuracy    <       0.00016694 Ry
+     total energy              =     -22.66035980 Ry
+     estimated scf accuracy    <       0.00016226 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.09E-06,  avg # of iterations =  2.0
+     ethr =  2.03E-06,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       13.1 secs
+     total cpu time spent up to now is        9.2 secs
 
-     total energy              =     -22.66036869 Ry
-     Harris-Foulkes estimate   =     -22.66037097 Ry
-     estimated scf accuracy    <       0.00000480 Ry
+     total energy              =     -22.66038186 Ry
+     estimated scf accuracy    <       0.00000712 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.00E-08,  avg # of iterations =  2.0
+     ethr =  8.91E-08,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is       13.3 secs
+     total cpu time spent up to now is        9.4 secs
 
-     total energy              =     -22.66036983 Ry
-     Harris-Foulkes estimate   =     -22.66036993 Ry
-     estimated scf accuracy    <       0.00000029 Ry
+     total energy              =     -22.66037980 Ry
+     estimated scf accuracy    <       0.00000562 Ry
 
-     iteration #  6     ecut=    30.00 Ry     beta=0.70
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.64E-09,  avg # of iterations =  2.0
+     ethr =  7.03E-08,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is       13.5 secs
+     total cpu time spent up to now is        9.5 secs
 
-     total energy              =     -22.66036987 Ry
-     Harris-Foulkes estimate   =     -22.66036989 Ry
-     estimated scf accuracy    <       0.00000003 Ry
+     total energy              =     -22.66038056 Ry
+     estimated scf accuracy    <       0.00000010 Ry
 
-     iteration #  7     ecut=    30.00 Ry     beta=0.70
+     iteration #  7     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.26E-10,  avg # of iterations =  2.3
+     ethr =  1.20E-09,  avg # of iterations =  4.7
+
+     total cpu time spent up to now is        9.7 secs
 
-     total cpu time spent up to now is       13.6 secs
+     total energy              =     -22.66038056 Ry
+     estimated scf accuracy    <       0.00000039 Ry
+
+     iteration #  8     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.20E-09,  avg # of iterations =  1.0
+
+     total cpu time spent up to now is        9.8 secs
+
+     total energy              =     -22.66038050 Ry
+     estimated scf accuracy    <       0.00000017 Ry
+
+     iteration #  9     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.20E-09,  avg # of iterations =  1.7
+
+     total cpu time spent up to now is        9.9 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.8337   5.5631   5.5631   5.5631
+    -5.8323   5.5677   5.5677   5.5677
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3428-0.3428-0.3428 (   754 PWs)   bands (ev):
+          k =-0.3429-0.3429 0.3429 (   754 PWs)   bands (ev):
 
-    -3.7113  -1.0540   4.4177   4.4177
+    -3.7088  -1.0515   4.4219   4.4219
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6856 (   740 PWs)   bands (ev):
+          k =-0.6857 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.9989  -1.9989   2.8892   2.8892
+    -1.9958  -1.9958   2.8925   2.8925
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.5631
+     highest occupied level (ev):     5.5677
 
-!    total energy              =     -22.66036988 Ry
-     Harris-Foulkes estimate   =     -22.66036988 Ry
-     estimated scf accuracy    <          1.5E-10 Ry
+!    total energy              =     -22.66038051 Ry
+     estimated scf accuracy    <          4.4E-09 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.56366302 Ry
+     hartree contribution      =       1.34822691 Ry
+     xc contribution           =     -12.28167072 Ry
+     ewald contribution        =     -16.29059972 Ry
 
-     one-electron contribution =       4.55998621 Ry
-     hartree contribution      =       1.34861735 Ry
-     xc contribution           =     -12.28105168 Ry
-     ewald contribution        =     -16.28792175 Ry
-
-     convergence has been achieved in   7 iterations
+     convergence has been achieved in   9 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
@@ -1183,44 +1240,44 @@ Si       1.400090594   1.400090594   1.400090594
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    5.48
-   0.00003724  -0.00000000  -0.00000000          5.48     -0.00     -0.00
-  -0.00000000   0.00003724  -0.00000000         -0.00      5.48     -0.00
-  -0.00000000  -0.00000000   0.00003724         -0.00     -0.00      5.48
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        5.91
+   0.00004020   0.00000000   0.00000000            5.91        0.00        0.00
+   0.00000000   0.00004020   0.00000000            0.00        5.91        0.00
+   0.00000000   0.00000000   0.00004020            0.00        0.00        5.91
 
-     kinetic stress (kbar)   2078.03      0.00      0.00
-                               -0.00   2078.03      0.00
-                                0.00     -0.00   2078.03
+     kinetic stress (kbar)   2079.49      0.00     -0.00
+                                0.00   2079.49      0.00
+                               -0.00      0.00   2079.49
 
-     local   stress (kbar)    -77.59     -0.00     -0.00
-                               -0.00    -77.59     -0.00
-                               -0.00     -0.00    -77.59
+     local   stress (kbar)    -77.17      0.00      0.00
+                                0.00    -77.17      0.00
+                                0.00      0.00    -77.17
 
-     nonloc. stress (kbar)   1383.14     -0.00     -0.00
-                               -0.00   1383.14     -0.00
-                               -0.00     -0.00   1383.14
+     nonloc. stress (kbar)   1383.97      0.00      0.00
+                                0.00   1383.97      0.00
+                                0.00      0.00   1383.97
 
-     hartree stress (kbar)    223.16      0.00      0.00
-                                0.00    223.16      0.00
-                                0.00      0.00    223.16
+     hartree stress (kbar)    223.20      0.00      0.00
+                                0.00    223.20      0.00
+                                0.00      0.00    223.20
 
-     exc-cor stress (kbar)   2685.61      0.00      0.00
-                                0.00   2685.61     -0.00
-                                0.00     -0.00   2685.61
+     exc-cor stress (kbar)   2686.87     -0.00     -0.00
+                               -0.00   2686.87     -0.00
+                               -0.00     -0.00   2686.87
 
-     corecor stress (kbar)  -3591.69     -0.00     -0.00
-                               -0.00  -3591.69     -0.00
-                               -0.00     -0.00  -3591.69
+     corecor stress (kbar)  -3593.50      0.00      0.00
+                                0.00  -3593.50      0.00
+                                0.00      0.00  -3593.50
 
-     ewald   stress (kbar)  -2695.18      0.00      0.00
-                                0.00  -2695.18      0.00
-                                0.00      0.00  -2695.18
+     ewald   stress (kbar)  -2696.95     -0.00     -0.00
+                               -0.00  -2696.95     -0.00
+                               -0.00     -0.00  -2696.95
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -1241,198 +1298,180 @@ Si       1.400090594   1.400090594   1.400090594
      number of scf cycles    =   3
      number of bfgs steps    =   2
 
-     enthalpy old            =     -22.6583485325 Ry
-     enthalpy new            =     -22.6603698778 Ry
+     enthalpy old            =     -22.6583533039 Ry
+     enthalpy new            =     -22.6603805102 Ry
 
      CASE: enthalpy_new < enthalpy_old
 
-     new trust radius        =       0.0070467204 bohr
+     new trust radius        =       0.0076766971 bohr
      new conv_thr            =       0.0000000100 Ry
 
-     new unit-cell volume =    298.15971 a.u.^3 (    44.18271 Ang^3 )
-     density =      2.11110 g/cm^3
+     new unit-cell volume =    298.17647 a.u.^3 (    44.18519 Ang^3 )
+     density =      2.11094 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.805912455   2.805912455  -0.000000000
-   2.805912455  -0.000000000   2.805912455
-  -0.000000000   2.805912455   2.805912455
+  -0.000000000   2.805965041   2.805965041
+   2.805965041  -0.000000000   2.805965041
+   2.805965041   2.805965041  -0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000  -0.000000000
-Si       1.402956227   1.402956227   1.402956227
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.4029825208        1.4029825208        1.4029825208
 
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
      NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.04891, renormalised to    8.00000
+     extrapolated charge    8.05328, renormalised to    8.00000
 
-     total cpu time spent up to now is       17.8 secs
-
-     per-process dynamical memory:    20.3 Mb
+     total cpu time spent up to now is       12.6 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-06,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       18.0 secs
-
-     total energy              =     -22.66037776 Ry
-     Harris-Foulkes estimate   =     -22.68453005 Ry
-     estimated scf accuracy    <       0.00001240 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.55E-07,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is       18.2 secs
+     total cpu time spent up to now is       12.8 secs
 
-     total energy              =     -22.66040740 Ry
-     Harris-Foulkes estimate   =     -22.66041029 Ry
-     estimated scf accuracy    <       0.00001098 Ry
+     total energy              =     -22.66038693 Ry
+     estimated scf accuracy    <       0.00001604 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.37E-07,  avg # of iterations =  1.0
+     ethr =  2.01E-07,  avg # of iterations =  4.0
 
-     total cpu time spent up to now is       18.4 secs
+     total cpu time spent up to now is       12.9 secs
 
-     total energy              =     -22.66040612 Ry
-     Harris-Foulkes estimate   =     -22.66040757 Ry
-     estimated scf accuracy    <       0.00000338 Ry
+     total energy              =     -22.66042392 Ry
+     estimated scf accuracy    <       0.00001230 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  4.22E-08,  avg # of iterations =  2.0
+     ethr =  1.54E-07,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       18.6 secs
+     total cpu time spent up to now is       13.1 secs
 
-     total energy              =     -22.66040644 Ry
-     Harris-Foulkes estimate   =     -22.66040648 Ry
-     estimated scf accuracy    <       0.00000008 Ry
+     total energy              =     -22.66042234 Ry
+     estimated scf accuracy    <       0.00000400 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  9.53E-10,  avg # of iterations =  2.0
+     ethr =  5.00E-08,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       18.8 secs
+     total cpu time spent up to now is       13.2 secs
 
-     total energy              =     -22.66040647 Ry
-     Harris-Foulkes estimate   =     -22.66040647 Ry
-     estimated scf accuracy    <       0.00000001 Ry
+     total energy              =     -22.66042277 Ry
+     estimated scf accuracy    <       0.00000012 Ry
 
-     iteration #  6     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.80E-10,  avg # of iterations =  2.0
+     ethr =  1.56E-09,  avg # of iterations =  3.0
 
-     total cpu time spent up to now is       19.0 secs
+     total cpu time spent up to now is       13.3 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.8540   5.5034   5.5034   5.5034
+    -5.8541   5.5028   5.5028   5.5028
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3421-0.3421-0.3421 (   754 PWs)   bands (ev):
+          k =-0.3421-0.3421 0.3421 (   754 PWs)   bands (ev):
 
-    -3.7461  -1.0877   4.3635   4.3635
+    -3.7464  -1.0880   4.3630   4.3630
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6842 (   740 PWs)   bands (ev):
+          k =-0.6842 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -2.0405  -2.0405   2.8452   2.8452
+    -2.0409  -2.0409   2.8448   2.8448
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.5034
+     highest occupied level (ev):     5.5028
 
-!    total energy              =     -22.66040647 Ry
-     Harris-Foulkes estimate   =     -22.66040647 Ry
-     estimated scf accuracy    <          1.8E-10 Ry
+!    total energy              =     -22.66042281 Ry
+     estimated scf accuracy    <          1.0E-10 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.51367854 Ry
+     hartree contribution      =       1.35403787 Ry
+     xc contribution           =     -12.27379121 Ry
+     ewald contribution        =     -16.25434801 Ry
 
-     one-electron contribution =       4.51409294 Ry
-     hartree contribution      =       1.35400049 Ry
-     xc contribution           =     -12.27384733 Ry
-     ewald contribution        =     -16.25465256 Ry
-
-     convergence has been achieved in   6 iterations
+     convergence has been achieved in   5 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The non-local contrib.  to forces
      atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.45
-   0.00000308   0.00000000   0.00000000          0.45      0.00      0.00
-  -0.00000000   0.00000308   0.00000000         -0.00      0.45      0.00
-   0.00000000   0.00000000   0.00000308          0.00      0.00      0.45
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.40
+   0.00000271   0.00000000   0.00000000            0.40        0.00        0.00
+   0.00000000   0.00000271  -0.00000000            0.00        0.40       -0.00
+  -0.00000000  -0.00000000   0.00000271           -0.00       -0.00        0.40
 
-     kinetic stress (kbar)   2060.18     -0.00      0.00
-                                0.00   2060.18      0.00
-                                0.00      0.00   2060.18
+     kinetic stress (kbar)   2060.01      0.00      0.00
+                                0.00   2060.01     -0.00
+                                0.00     -0.00   2060.01
 
-     local   stress (kbar)    -82.81     -0.00     -0.00
-                               -0.00    -82.81     -0.00
-                               -0.00     -0.00    -82.81
+     local   stress (kbar)    -82.85      0.00      0.00
+                                0.00    -82.85      0.00
+                                0.00      0.00    -82.85
 
-     nonloc. stress (kbar)   1373.02      0.00      0.00
-                                0.00   1373.02      0.00
-                                0.00      0.00   1373.02
+     nonloc. stress (kbar)   1372.92     -0.00     -0.00
+                                0.00   1372.92      0.00
+                               -0.00      0.00   1372.92
 
-     hartree stress (kbar)    222.68      0.00      0.00
-                                0.00    222.68      0.00
-                                0.00      0.00    222.68
+     hartree stress (kbar)    222.67      0.00      0.00
+                                0.00    222.67      0.00
+                                0.00      0.00    222.67
 
-     exc-cor stress (kbar)   2670.02      0.00      0.00
-                                0.00   2670.02     -0.00
-                                0.00     -0.00   2670.02
+     exc-cor stress (kbar)   2669.88     -0.00     -0.00
+                               -0.00   2669.88     -0.00
+                               -0.00     -0.00   2669.88
 
-     corecor stress (kbar)  -3569.41      0.00      0.00
-                                0.00  -3569.41     -0.00
-                                0.00     -0.00  -3569.41
+     corecor stress (kbar)  -3569.21      0.00      0.00
+                                0.00  -3569.21      0.00
+                                0.00      0.00  -3569.21
 
-     ewald   stress (kbar)  -2673.22      0.00      0.00
-                                0.00  -2673.22      0.00
-                                0.00      0.00  -2673.22
+     ewald   stress (kbar)  -2673.02     -0.00     -0.00
+                               -0.00  -2673.02     -0.00
+                               -0.00     -0.00  -2673.02
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -1455,24 +1494,28 @@ Si       1.402956227   1.402956227   1.402956227
 
      End of BFGS Geometry Optimization
 
-     Final enthalpy =     -22.6604064690 Ry
+     Final enthalpy =     -22.6604228081 Ry
+
+     File ./out/aiida.bfgs deleted, as requested
 Begin final coordinates
-     new unit-cell volume =    298.15971 a.u.^3 (    44.18271 Ang^3 )
-     density =      2.11110 g/cm^3
+     new unit-cell volume =    298.17647 a.u.^3 (    44.18519 Ang^3 )
+     density =      2.11094 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.805912455   2.805912455  -0.000000000
-   2.805912455  -0.000000000   2.805912455
-  -0.000000000   2.805912455   2.805912455
+  -0.000000000   2.805965041   2.805965041
+   2.805965041  -0.000000000   2.805965041
+   2.805965041   2.805965041  -0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000  -0.000000000
-Si       1.402956227   1.402956227   1.402956227
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.4029825208        1.4029825208        1.4029825208
 End final coordinates
 
 
 
-     A final scf calculation at the relaxed structure.
+     Writing output data file ./out/aiida.save/
+
+     Final scf calculation at the relaxed structure.
      The G-vectors are recalculated for the final unit cell
      Results may differ from those at the preceding step.
 
@@ -1485,7 +1528,7 @@ End final coordinates
 
      bravais-lattice index     =            0
      lattice parameter (alat)  =       7.2558  a.u.
-     unit-cell volume          =     298.1597 (a.u.)^3
+     unit-cell volume          =     298.1765 (a.u.)^3
      number of atoms/cell      =            2
      number of atomic types    =            1
      number of electrons       =         8.00
@@ -1495,46 +1538,47 @@ End final coordinates
      convergence threshold     =      1.0E-08
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.730784   0.730784  -0.000000 )
-               a(2) = (   0.730784  -0.000000   0.730784 )
-               a(3) = (  -0.000000   0.730784   0.730784 )
+               a(1) = (  -0.000000   0.730798   0.730798 )  
+               a(2) = (   0.730798  -0.000000   0.730798 )  
+               a(3) = (   0.730798   0.730798  -0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.684196  0.684196 -0.684196 )
-               b(2) = (  0.684196 -0.684196  0.684196 )
-               b(3) = ( -0.684196  0.684196  0.684196 )
+               b(1) = ( -0.684183  0.684183  0.684183 )  
+               b(2) = (  0.684183 -0.684183  0.684183 )  
+               b(3) = (  0.684183  0.684183 -0.684183 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -1545,18 +1589,18 @@ End final coordinates
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -1567,326 +1611,326 @@ End final coordinates
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
- cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
- cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
 
- cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
 
- cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
- cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
- cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
- cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
- cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
 
- cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
- cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
 
- cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
- cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -1897,7 +1941,7 @@ End final coordinates
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -1908,66 +1952,66 @@ End final coordinates
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -1976,109 +2020,109 @@ End final coordinates
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
- cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
- cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653922 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653991 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
- cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
- cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653922 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653991 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653991 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653922 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653922 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653922 )
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653991 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653991 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653991 )
 
 
    Cartesian axes
 
      site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (   0.0000000   0.0000000  -0.0000000  )
-         2           Si  tau(   2) = (   0.3653922   0.3653922   0.3653922  )
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3653991   0.3653991   0.3653991  )
 
    Crystallographic axes
 
      site n.     atom                  positions (cryst. coord.)
-         1           Si  tau(   1) = (  0.0000000 -0.0000000 -0.0000000  )
+         1           Si  tau(   1) = (  0.0000000 -0.0000000  0.0000000  )
          2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
 
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3420981  -0.3420981  -0.3420981), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.6841963), wk =   0.7500000
+        k(    2) = (  -0.3420917  -0.3420917   0.3420917), wk =   1.0000000
+        k(    3) = (  -0.6841835   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -2087,183 +2131,212 @@ End final coordinates
 
      Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
 
-     Smooth grid:     6615 G-vectors     FFT dimensions: (  27,  27,  27)
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
 
-     Estimated max dynamical RAM per process >      12.89MB
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     Initial potential from superposition of free atoms
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
 
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
+     Dynamical RAM for           str. fact:       0.29 MB
+
+     Dynamical RAM for           local pot:       0.13 MB
+
+     Dynamical RAM for          nlocal pot:       0.45 MB
+
+     Dynamical RAM for                qrad:       2.49 MB
+
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
+
+     Dynamical RAM for               rhoin:       0.77 MB
+
+     Dynamical RAM for            rho*nmix:       4.58 MB
+
+     Dynamical RAM for           G-vectors:       1.12 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.10 MB
+
+     Dynamical RAM for                hpsi:       0.10 MB
+
+     Dynamical RAM for                spsi:       0.10 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
+
+     Dynamical RAM for           addusdens:      53.82 MB
+
+     Dynamical RAM for          addusforce:      54.55 MB
 
-     Writing output data file aiida.save
+     Dynamical RAM for         addusstress:      57.55 MB
 
-     total cpu time spent up to now is       23.0 secs
+     Estimated static dynamical RAM per process >      15.38 MB
 
-     per-process dynamical memory:    23.8 Mb
+     Estimated max dynamical RAM per process >      72.92 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is       16.3 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  6.7
+     ethr =  1.00E-06,  avg # of iterations = 10.3
 
-     total cpu time spent up to now is       23.3 secs
+     total cpu time spent up to now is       16.5 secs
 
-     total energy              =     -22.65664032 Ry
-     Harris-Foulkes estimate   =     -22.67913596 Ry
-     estimated scf accuracy    <       0.09533068 Ry
+     total energy              =     -22.65664816 Ry
+     estimated scf accuracy    <       0.09533922 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.19E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       23.5 secs
+     total cpu time spent up to now is       16.7 secs
 
-     total energy              =     -22.66005874 Ry
-     Harris-Foulkes estimate   =     -22.65997212 Ry
-     estimated scf accuracy    <       0.00431604 Ry
+     total energy              =     -22.66008026 Ry
+     estimated scf accuracy    <       0.00431055 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.40E-05,  avg # of iterations =  1.0
+     ethr =  5.39E-05,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       23.7 secs
+     total cpu time spent up to now is       16.9 secs
 
-     total energy              =     -22.66039364 Ry
-     Harris-Foulkes estimate   =     -22.66036397 Ry
-     estimated scf accuracy    <       0.00004577 Ry
+     total energy              =     -22.66041138 Ry
+     estimated scf accuracy    <       0.00004624 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.72E-07,  avg # of iterations =  3.7
+     ethr =  5.78E-07,  avg # of iterations =  4.7
 
-     total cpu time spent up to now is       24.0 secs
+     total cpu time spent up to now is       17.1 secs
 
-     total energy              =     -22.66051127 Ry
-     Harris-Foulkes estimate   =     -22.66051715 Ry
-     estimated scf accuracy    <       0.00001402 Ry
+     total energy              =     -22.66052756 Ry
+     estimated scf accuracy    <       0.00001268 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.75E-07,  avg # of iterations =  2.0
+     ethr =  1.58E-07,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       24.2 secs
+     total cpu time spent up to now is       17.2 secs
 
-     total energy              =     -22.66051272 Ry
-     Harris-Foulkes estimate   =     -22.66051315 Ry
-     estimated scf accuracy    <       0.00000105 Ry
+     total energy              =     -22.66052905 Ry
+     estimated scf accuracy    <       0.00000053 Ry
 
-     iteration #  6     ecut=    30.00 Ry     beta=0.70
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.31E-08,  avg # of iterations =  2.7
+     ethr =  6.59E-09,  avg # of iterations =  3.3
 
-     total cpu time spent up to now is       24.4 secs
+     total cpu time spent up to now is       17.4 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
 
-    -5.8539   5.5029   5.5029   5.5029
+    -5.8543   5.5022   5.5022   5.5022
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3421-0.3421-0.3421 (   832 PWs)   bands (ev):
+          k =-0.3421-0.3421 0.3421 (   832 PWs)   bands (ev):
 
-    -3.7461  -1.0878   4.3634   4.3634
+    -3.7465  -1.0882   4.3627   4.3627
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6842 (   806 PWs)   bands (ev):
+          k =-0.6842 0.0000 0.0000 (   806 PWs)   bands (ev):
 
-    -2.0405  -2.0405   2.8452   2.8452
+    -2.0410  -2.0410   2.8446   2.8446
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.5029
+     highest occupied level (ev):     5.5022
 
-!    total energy              =     -22.66051286 Ry
-     Harris-Foulkes estimate   =     -22.66051286 Ry
-     estimated scf accuracy    <          4.5E-09 Ry
+!    total energy              =     -22.66052921 Ry
+     estimated scf accuracy    <          5.2E-09 Ry
 
      The total energy is the sum of the following terms:
-
-     one-electron contribution =       4.51400040 Ry
-     hartree contribution      =       1.35398803 Ry
-     xc contribution           =     -12.27384874 Ry
-     ewald contribution        =     -16.25465255 Ry
+     one-electron contribution =       4.51357238 Ry
+     hartree contribution      =       1.35405281 Ry
+     xc contribution           =     -12.27380641 Ry
+     ewald contribution        =     -16.25434799 Ry
 
      convergence has been achieved in   6 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.68
-   0.00000462  -0.00000000   0.00000000          0.68     -0.00      0.00
-  -0.00000000   0.00000462  -0.00000000         -0.00      0.68     -0.00
-  -0.00000000  -0.00000000   0.00000462         -0.00     -0.00      0.68
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.63
+   0.00000428   0.00000000   0.00000000            0.63        0.00        0.00
+   0.00000000   0.00000428   0.00000000            0.00        0.63        0.00
+   0.00000000   0.00000000   0.00000428            0.00        0.00        0.63
 
-     kinetic stress (kbar)   2060.23      0.00     -0.00
-                                0.00   2060.23     -0.00
-                               -0.00     -0.00   2060.23
+     kinetic stress (kbar)   2060.08      0.00     -0.00
+                                0.00   2060.08     -0.00
+                               -0.00     -0.00   2060.08
 
-     local   stress (kbar)    -82.92     -0.00     -0.00
-                               -0.00    -82.92      0.00
-                               -0.00      0.00    -82.92
+     local   stress (kbar)    -82.96      0.00      0.00
+                                0.00    -82.96      0.00
+                                0.00      0.00    -82.96
 
-     nonloc. stress (kbar)   1373.23     -0.00     -0.00
-                               -0.00   1373.23     -0.00
-                               -0.00     -0.00   1373.23
+     nonloc. stress (kbar)   1373.13     -0.00     -0.00
+                               -0.00   1373.13     -0.00
+                               -0.00     -0.00   1373.13
 
-     hartree stress (kbar)    222.68      0.00      0.00
-                                0.00    222.68     -0.00
-                                0.00     -0.00    222.68
+     hartree stress (kbar)    222.67      0.00     -0.00
+                                0.00    222.67     -0.00
+                               -0.00     -0.00    222.67
 
-     exc-cor stress (kbar)   2669.98      0.00      0.00
-                                0.00   2669.98     -0.00
-                                0.00     -0.00   2669.98
+     exc-cor stress (kbar)   2669.84     -0.00     -0.00
+                               -0.00   2669.84     -0.00
+                               -0.00     -0.00   2669.84
 
-     corecor stress (kbar)  -3569.30     -0.00     -0.00
-                               -0.00  -3569.30     -0.00
-                               -0.00      0.00  -3569.30
+     corecor stress (kbar)  -3569.10      0.00      0.00
+                                0.00  -3569.10      0.00
+                                0.00      0.00  -3569.10
 
-     ewald   stress (kbar)  -2673.22      0.00      0.00
-                                0.00  -2673.22      0.00
-                                0.00      0.00  -2673.22
+     ewald   stress (kbar)  -2673.02     -0.00     -0.00
+                               -0.00  -2673.02     -0.00
+                               -0.00     -0.00  -2673.02
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -2281,67 +2354,73 @@ End final coordinates
 
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      2.81s CPU      2.84s WALL (       2 calls)
-     electrons    :      4.66s CPU      5.88s WALL (       5 calls)
-     update_pot   :      3.59s CPU      3.59s WALL (       3 calls)
-     forces       :      3.72s CPU      3.86s WALL (       5 calls)
-     stress       :      8.02s CPU      8.42s WALL (       5 calls)
+     init_run     :      1.83s CPU      2.00s WALL (       2 calls)
+     electrons    :      4.34s CPU      5.17s WALL (       5 calls)
+     update_pot   :      2.15s CPU      2.33s WALL (       3 calls)
+     forces       :      2.39s CPU      2.63s WALL (       5 calls)
+     stress       :      6.18s CPU      6.85s WALL (       5 calls)
 
      Called by init_run:
-     wfcinit      :      0.04s CPU      0.04s WALL (       2 calls)
+     wfcinit      :      0.02s CPU      0.02s WALL (       2 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
-     wfcinit:wfcr :      0.03s CPU      0.03s WALL (       6 calls)
-     potinit      :      0.34s CPU      0.34s WALL (       2 calls)
+     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       6 calls)
+     potinit      :      0.40s CPU      0.43s WALL (       2 calls)
+     hinit0       :      1.32s CPU      1.43s WALL (       2 calls)
 
      Called by electrons:
-     c_bands      :      0.78s CPU      0.82s WALL (      29 calls)
-     sum_band     :      1.76s CPU      2.36s WALL (      29 calls)
-     v_of_rho     :      1.02s CPU      1.07s WALL (      34 calls)
-     v_h          :      0.04s CPU      0.04s WALL (      34 calls)
-     v_xc         :      1.30s CPU      1.35s WALL (      44 calls)
-     newd         :      1.32s CPU      1.94s WALL (      34 calls)
-     mix_rho      :      0.06s CPU      0.07s WALL (      29 calls)
+     c_bands      :      0.69s CPU      0.76s WALL (      32 calls)
+     sum_band     :      1.38s CPU      1.74s WALL (      32 calls)
+     v_of_rho     :      0.90s CPU      1.01s WALL (      37 calls)
+     v_h          :      0.05s CPU      0.05s WALL (      37 calls)
+     v_xc         :      1.07s CPU      1.20s WALL (      47 calls)
+     newd         :      1.54s CPU      1.87s WALL (      37 calls)
+     mix_rho      :      0.08s CPU      0.09s WALL (      32 calls)
 
      Called by c_bands:
-     init_us_2    :      0.09s CPU      0.08s WALL (     210 calls)
-     cegterg      :      0.67s CPU      0.71s WALL (      87 calls)
+     init_us_2    :      0.05s CPU      0.06s WALL (     228 calls)
+     cegterg      :      0.59s CPU      0.65s WALL (      96 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      87 calls)
-     addusdens    :      1.25s CPU      1.84s WALL (      29 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (      32 calls)
+     sum_band:loo :      0.09s CPU      0.10s WALL (      32 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      96 calls)
+     sum_band:ini :      0.02s CPU      0.02s WALL (      96 calls)
+     sum_band:cal :      0.02s CPU      0.02s WALL (      96 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      96 calls)
+     addusdens    :      1.17s CPU      1.50s WALL (      32 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (      32 calls)
+     addusd:dgemm :      0.39s CPU      0.60s WALL (      32 calls)
+     addusd:qvan2 :      0.58s CPU      0.64s WALL (      32 calls)
 
      Called by *egterg:
-     h_psi        :      0.62s CPU      0.65s WALL (     298 calls)
-     s_psi        :      0.04s CPU      0.04s WALL (     298 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     205 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     283 calls)
-     cegterg:over :      0.02s CPU      0.02s WALL (     205 calls)
-     cegterg:upda :      0.00s CPU      0.01s WALL (     205 calls)
-     cegterg:last :      0.00s CPU      0.01s WALL (     102 calls)
+     cdiaghg      :      0.01s CPU      0.01s WALL (     357 calls)
+     cegterg:over :      0.02s CPU      0.02s WALL (     270 calls)
+     cegterg:upda :      0.01s CPU      0.01s WALL (     270 calls)
+     cegterg:last :      0.02s CPU      0.03s WALL (     239 calls)
+     h_psi        :      0.46s CPU      0.51s WALL (     372 calls)
+     s_psi        :      0.06s CPU      0.07s WALL (     372 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     270 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.62s CPU      0.65s WALL (     298 calls)
-     h_psi:calbec :      0.05s CPU      0.05s WALL (     298 calls)
-     vloc_psi     :      0.54s CPU      0.56s WALL (     298 calls)
-     add_vuspsi   :      0.03s CPU      0.04s WALL (     298 calls)
+     h_psi:calbec :      0.06s CPU      0.07s WALL (     372 calls)
+     vloc_psi     :      0.33s CPU      0.37s WALL (     372 calls)
+     add_vuspsi   :      0.06s CPU      0.07s WALL (     372 calls)
 
      General routines
-     calbec       :      0.10s CPU      0.08s WALL (     460 calls)
-     fft          :      0.56s CPU      0.67s WALL (     652 calls)
-     ffts         :      0.04s CPU      0.02s WALL (      63 calls)
-     fftw         :      0.55s CPU      0.59s WALL (    2538 calls)
-     interpolate  :      0.10s CPU      0.10s WALL (      63 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
+     calbec       :      0.10s CPU      0.10s WALL (     543 calls)
+     fft          :      0.58s CPU      0.65s WALL (     599 calls)
+     ffts         :      0.01s CPU      0.01s WALL (      69 calls)
+     fftw         :      0.30s CPU      0.33s WALL (    2942 calls)
+     interpolate  :      0.04s CPU      0.05s WALL (      37 calls)
 
      Parallel routines
-     fft_scatter  :      0.09s CPU      0.08s WALL (    3253 calls)
 
-     PWSCF        :    23.26s CPU        25.16s WALL
+     PWSCF        :     17.29s CPU     19.45s WALL
 
 
-   This run was terminated on:   9:26:53  31May2019
+   This run was terminated on:  13:15:40  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml
new file mode 100644
index 000000000..873a66ed4
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml
@@ -0,0 +1,967 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:15:40">This run was terminated on:  13:15:40  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>6</n_scf_steps>
+      <scf_error>4.314963581869974e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.132585253926168e1</etot>
+      <eband>5.044296575781200e-1</eband>
+      <ehart>6.343468308950637e-1</ehart>
+      <vtxc>-3.401176378134123e0</vtxc>
+      <etxc>-6.196990270059590e0</etxc>
+      <ewald>-8.399471941931530e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      1.903987696622032e-28 -1.903987696622032e-28 1.903987696622032e-28
+      -1.903987696622032e-28 1.903987696622032e-28 -1.903987696622032e-28
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>6</n_scf_steps>
+      <scf_error>4.271332637904332e-8</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">3.872011669966729e-28 -3.872011669966729e-28 3.872011669966729e-28</atom>
+        <atom name="Si" index="2">2.608442248231829e0 2.608442248231829e0 2.608442248231829e0</atom>
+      </atomic_positions>
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+        <a2>5.216884496079356e0 2.775557561562891e-17 5.216884496079356e0</a2>
+        <a3>5.216884496079356e0 5.216884496079356e0 0.000000000000000e0</a3>
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+      <etot>-1.132917665194479e1</etot>
+      <eband>3.909478009121705e-1</eband>
+      <ehart>6.556843663870388e-1</ehart>
+      <vtxc>-3.362305428378808e0</vtxc>
+      <etxc>-6.165998556664976e0</etxc>
+      <ewald>-8.260559420994998e0</ewald>
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+    <forces rank="2" dims="3 2" order="F">
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+      0.000000000000000e0 -3.744998164139541e-28 0.000000000000000e0
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+  </step>
+  <step n_step="3">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>9</n_scf_steps>
+      <scf_error>4.382108671529031e-9</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">3.926802332555164e-28 1.064649662666024e-27 3.926802332555164e-28</atom>
+        <atom name="Si" index="2">2.645352849564165e0 2.645352849564165e0 2.645352849564165e0</atom>
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+        <a2>5.290705698738588e0 -2.427379341939421e-17 5.290705698738588e0</a2>
+        <a3>5.290705698738588e0 5.290705698738588e0 -6.938893903907228e-17</a3>
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+      <eband>2.993713966907680e-1</eband>
+      <ehart>6.741134545630761e-1</ehart>
+      <vtxc>-3.330619481745586e0</vtxc>
+      <etxc>-6.140835360994112e0</etxc>
+      <ewald>-8.145299860183375e0</ewald>
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+  <step n_step="4">
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+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>1.046528413413436e-10</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
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+        <atom name="Si" index="2">2.651252721939394e0 2.651252721939394e0 2.651252721939394e0</atom>
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+        <a3>5.302505443488177e0 5.302505443488177e0 -6.591949208711867e-17</a3>
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+      <vtxc>-3.325651100533884e0</vtxc>
+      <etxc>-6.136895606911307e0</etxc>
+      <ewald>-8.127174003108092e0</ewald>
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+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.610742938976768e-9</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>3</n_opt_steps>
+        <grad_norm>3.082696202945448e-27</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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+        <a3>5.302505443488177e0 5.302505443488177e0 -6.591949208711867e-17</a3>
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+          2 1
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+          1 2
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+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
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+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1 2
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+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+          1 2
+          </equivalent_atoms>
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+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+          1 2
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+          1 2
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+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+          1 2
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
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+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          1 2
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
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+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+          1 2
+          </equivalent_atoms>
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+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.499999999447512e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>-2.500000000184163e-1 -2.499999999447512e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="40" nr2="40" nr3="40"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
+      <ngm>18763</ngm>
+      <ngms>6615</ngms>
+      <npwx>869</npwx>
+      <reciprocal_lattice>
+        <b1>-6.841834683535744e-1 6.841834683535744e-1 6.841834683535744e-1</b1>
+        <b2>6.841834683535744e-1 -6.841834683535744e-1 6.841834683535744e-1</b2>
+        <b3>6.841834683535744e-1 6.841834683535744e-1 -6.841834683535744e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.133026460592924e1</etot>
+      <eband>2.851423670622242e-1</eband>
+      <ehart>6.770264074546642e-1</ehart>
+      <vtxc>-3.325695169813802e0</vtxc>
+      <etxc>-6.136903206434078e0</etxc>
+      <ewald>-8.127173997393939e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.022007772128864e-1</fermi_energy>
+      <highestOccupiedLevel>2.022007772128864e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.151399941480795e-1 2.022007690846466e-1 2.022007712445538e-1 2.022007772128864e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.420917341767872e-1 -3.420917341767872e-1 3.420917341767872e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.376827753209855e-1 -3.999206526602472e-2 1.603274475957615e-1 1.603274480027531e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-6.841834683535745e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -7.500706515901077e-2 -7.500706472365497e-2 1.045382190483891e-1 1.045382191039005e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      -5.526790043470358e-28 -1.842263347823451e-28 9.211316739117263e-28
+      5.526790043470358e-28 1.842263347823451e-28 -9.211316739117263e-28
+      </forces>
+    <stress rank="2" dims="3 3" order="F">
+      2.141412173678063e-6 2.117582368135751e-22 6.352747104407253e-22
+      2.117582368135751e-22 2.141412173678063e-6 6.352747104407253e-22
+      6.352747104407253e-22 2.117582368135751e-22 2.141412173678063e-6
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.729108000000000e1</cpu>
+      <wall>1.944953703880310e1</wall>
+    </total>
+    <partial label="electrons" calls="5">
+      <cpu>4.336214000000004e0</cpu>
+      <wall>5.169711112976074e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:15:40"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18763
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6615
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out
index 9f47d2bbc..72fec7d26 100644
--- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out
@@ -1,14 +1,18 @@
 
-     Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at  9:26:28
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:17:58 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-          URL http://www.quantum-espresso.org",
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
      Parallel version (MPI), running on     1 processors
+
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
@@ -19,6 +23,8 @@
      Subspace diagonalization in iterative solution of the eigenvalue problem:
      a serial algorithm will be used
 
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
@@ -39,48 +45,49 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
-     nstep                     =           3
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     nstep                     =            1
 
 
      celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
      ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso  v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -91,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -113,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -179,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -190,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -355,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -377,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -443,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -454,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -522,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -623,8 +630,8 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
@@ -633,594 +640,212 @@
 
      Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
-
-     Estimated max dynamical RAM per process >      10.86MB
-
-     Initial potential from superposition of free atoms
-
-     starting charge    7.99888, renormalised to    8.00000
-     Starting wfc are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        2.1 secs
-
-     per-process dynamical memory:    21.7 Mb
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.3 secs
-
-     total energy              =     -22.64340821 Ry
-     Harris-Foulkes estimate   =     -22.67223092 Ry
-     estimated scf accuracy    <       0.10529730 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        2.5 secs
-
-     total energy              =     -22.64972429 Ry
-     Harris-Foulkes estimate   =     -22.65005091 Ry
-     estimated scf accuracy    <       0.00535578 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
-
-     total cpu time spent up to now is        2.7 secs
-
-     total energy              =     -22.65168183 Ry
-     Harris-Foulkes estimate   =     -22.65176063 Ry
-     estimated scf accuracy    <       0.00032274 Ry
-
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        2.9 secs
-
-     total energy              =     -22.65166000 Ry
-     Harris-Foulkes estimate   =     -22.65180752 Ry
-     estimated scf accuracy    <       0.00030752 Ry
-
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
-
-     total cpu time spent up to now is        3.1 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.5131   6.5092   6.5092   6.5092
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
-
-    -3.1608  -0.5344   5.2793   5.2793
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
-
-    -1.3458  -1.3458   3.5882   3.5882
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     6.5092
-
-!    total energy              =     -22.65168737 Ry
-     Harris-Foulkes estimate   =     -22.65168733 Ry
-     estimated scf accuracy    <       0.00000054 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       5.27228525 Ry
-     hartree contribution      =       1.26918029 Ry
-     xc contribution           =     -12.39420925 Ry
-     ewald contribution        =     -16.79894366 Ry
-
-     convergence has been achieved in   5 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-
-
-     Computing stress (Cartesian axis) and pressure
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   99.22
-   0.00067447   0.00000000   0.00000000         99.22      0.00      0.00
-   0.00000000   0.00067447  -0.00000000          0.00     99.22     -0.00
-   0.00000000   0.00000000   0.00067447          0.00      0.00     99.22
-
-     kinetic stress (kbar)   2370.77      0.00     -0.00
-                                0.00   2370.77      0.00
-                               -0.00     -0.00   2370.77
-
-     local   stress (kbar)     11.64     -0.00      0.00
-                               -0.00     11.64      0.00
-                                0.00      0.00     11.64
-
-     nonloc. stress (kbar)   1550.35     -0.00     -0.00
-                               -0.00   1550.35      0.00
-                               -0.00     -0.00   1550.35
-
-     hartree stress (kbar)    230.41      0.00      0.00
-                                0.00    230.41      0.00
-                                0.00      0.00    230.41
-
-     exc-cor stress (kbar)   2932.34     -0.00     -0.00
-                               -0.00   2932.34      0.00
-                               -0.00      0.00   2932.34
-
-     corecor stress (kbar)  -3946.63     -0.00     -0.00
-                               -0.00  -3946.63     -0.00
-                               -0.00     -0.00  -3946.63
-
-     ewald   stress (kbar)  -3049.67      0.00      0.00
-                                0.00  -3049.67      0.00
-                                0.00      0.00  -3049.67
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-
-
-     BFGS Geometry Optimization
-
-     number of scf cycles    =   1
-     number of bfgs steps    =   0
-
-     enthalpy new            =     -22.6516873674 Ry
-
-     new trust radius        =       0.0554245591 bohr
-     new conv_thr            =       0.0000010000 Ry
-
-     new unit-cell volume =    284.00234 a.u.^3 (    42.08480 Ang^3 )
-     density =      2.21634 g/cm^3
-
-CELL_PARAMETERS (angstrom)
-   2.760779815   2.760779815  -0.000000000
-   2.760779815  -0.000000000   2.760779815
-  -0.000000000   2.760779815   2.760779815
-
-ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.380389908   1.380389908   1.380389908
-
-
-
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.39136, renormalised to    8.00000
-
-     total cpu time spent up to now is        7.0 secs
-
-     per-process dynamical memory:    20.3 Mb
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.0
-
-     total cpu time spent up to now is        7.2 secs
-
-     total energy              =     -22.65664029 Ry
-     Harris-Foulkes estimate   =     -22.85991277 Ry
-     estimated scf accuracy    <       0.00064837 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is        7.4 secs
-
-     total energy              =     -22.65841721 Ry
-     Harris-Foulkes estimate   =     -22.65860019 Ry
-     estimated scf accuracy    <       0.00070882 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        7.6 secs
-
-     total energy              =     -22.65832281 Ry
-     Harris-Foulkes estimate   =     -22.65842746 Ry
-     estimated scf accuracy    <       0.00023771 Ry
-
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  2.97E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        7.8 secs
-
-     total energy              =     -22.65834691 Ry
-     Harris-Foulkes estimate   =     -22.65835022 Ry
-     estimated scf accuracy    <       0.00000694 Ry
-
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  8.68E-08,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        8.0 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.6927   5.9835   5.9835   5.9835
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3477-0.3477-0.3477 (   754 PWs)   bands (ev):
-
-    -3.4678  -0.8207   4.7998   4.7998
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.6954 (   740 PWs)   bands (ev):
-
-    -1.7082  -1.7082   3.1990   3.1990
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     5.9835
-
-!    total energy              =     -22.65834853 Ry
-     Harris-Foulkes estimate   =     -22.65834880 Ry
-     estimated scf accuracy    <       0.00000059 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       4.88208327 Ry
-     hartree contribution      =       1.31209087 Ry
-     xc contribution           =     -12.33214252 Ry
-     ewald contribution        =     -16.52038015 Ry
-
-     convergence has been achieved in   5 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-
-
-     Computing stress (Cartesian axis) and pressure
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   44.38
-   0.00030172  -0.00000000   0.00000000         44.38     -0.00      0.00
-  -0.00000000   0.00030172   0.00000000         -0.00     44.38      0.00
-   0.00000000   0.00000000   0.00030172          0.00      0.00     44.38
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
 
-     kinetic stress (kbar)   2206.96      0.00     -0.00
-                                0.00   2206.96      0.00
-                               -0.00      0.00   2206.96
+     Dynamical RAM for                 wfc:       0.05 MB
 
-     local   stress (kbar)    -39.23     -0.00     -0.00
-                               -0.00    -39.23     -0.00
-                               -0.00     -0.00    -39.23
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
 
-     nonloc. stress (kbar)   1456.55     -0.00     -0.00
-                               -0.00   1456.55     -0.00
-                               -0.00     -0.00   1456.55
+     Dynamical RAM for           str. fact:       0.26 MB
 
-     hartree stress (kbar)    226.54      0.00      0.00
-                                0.00    226.54      0.00
-                                0.00      0.00    226.54
+     Dynamical RAM for           local pot:       0.00 MB
 
-     exc-cor stress (kbar)   2796.15      0.00      0.00
-                                0.00   2796.15      0.00
-                                0.00      0.00   2796.15
+     Dynamical RAM for          nlocal pot:       0.41 MB
 
-     corecor stress (kbar)  -3750.22     -0.00     -0.00
-                               -0.00  -3750.22     -0.00
-                               -0.00     -0.00  -3750.22
-
-     ewald   stress (kbar)  -2852.36      0.00      0.00
-                                0.00  -2852.36      0.00
-                                0.00      0.00  -2852.36
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for                qrad:       2.49 MB
 
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
 
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for               rhoin:       0.61 MB
 
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for            rho*nmix:       4.12 MB
 
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
+     Dynamical RAM for           G-vectors:       1.01 MB
 
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
+     Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     number of scf cycles    =   2
-     number of bfgs steps    =   1
+     Dynamical RAM for                 psi:       0.09 MB
 
-     enthalpy old            =     -22.6516873674 Ry
-     enthalpy new            =     -22.6583485325 Ry
+     Dynamical RAM for                hpsi:       0.09 MB
 
-     CASE: enthalpy_new < enthalpy_old
+     Dynamical RAM for                spsi:       0.09 MB
 
-     new trust radius        =       0.0481028179 bohr
-     new conv_thr            =       0.0000000100 Ry
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
 
-     new unit-cell volume =    296.33640 a.u.^3 (    43.91252 Ang^3 )
-     density =      2.12409 g/cm^3
+     Dynamical RAM for           addusdens:      48.45 MB
 
-CELL_PARAMETERS (angstrom)
-   2.800181187   2.800181187   0.000000000
-   2.800181187  -0.000000000   2.800181187
-  -0.000000000   2.800181187   2.800181187
+     Dynamical RAM for          addusforce:      49.10 MB
 
-ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000  -0.000000000
-Si       1.400090594   1.400090594   1.400090594
+     Dynamical RAM for         addusstress:      51.80 MB
 
+     Estimated static dynamical RAM per process >      13.23 MB
 
+     Estimated max dynamical RAM per process >      65.02 MB
 
-     Writing output data file aiida.save
-     NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.33293, renormalised to    8.00000
+     Initial potential from superposition of free atoms
 
-     total cpu time spent up to now is       12.3 secs
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
 
-     per-process dynamical memory:    20.3 Mb
+     total cpu time spent up to now is        2.0 secs
 
      Self-consistent Calculation
 
-     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is       12.5 secs
-
-     total energy              =     -22.65909357 Ry
-     Harris-Foulkes estimate   =     -22.82591286 Ry
-     estimated scf accuracy    <       0.00051314 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta=0.70
-     Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  3.7
+     ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       12.7 secs
+     total cpu time spent up to now is        2.2 secs
 
-     total energy              =     -22.66041715 Ry
-     Harris-Foulkes estimate   =     -22.66055146 Ry
-     estimated scf accuracy    <       0.00051383 Ry
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792018 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  1.0
+     ethr =  1.22E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       12.9 secs
+     total cpu time spent up to now is        2.4 secs
 
-     total energy              =     -22.66035185 Ry
-     Harris-Foulkes estimate   =     -22.66042492 Ry
-     estimated scf accuracy    <       0.00016694 Ry
+     total energy              =     -22.64980763 Ry
+     estimated scf accuracy    <       0.00617979 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta=0.70
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  2.09E-06,  avg # of iterations =  2.0
+     ethr =  7.72E-05,  avg # of iterations =  3.3
 
-     total cpu time spent up to now is       13.1 secs
+     total cpu time spent up to now is        2.6 secs
 
-     total energy              =     -22.66036869 Ry
-     Harris-Foulkes estimate   =     -22.66037097 Ry
-     estimated scf accuracy    <       0.00000480 Ry
+     total energy              =     -22.65163481 Ry
+     estimated scf accuracy    <       0.00022785 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta=0.70
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.00E-08,  avg # of iterations =  2.0
+     ethr =  2.85E-06,  avg # of iterations =  2.7
 
-     total cpu time spent up to now is       13.3 secs
+     total cpu time spent up to now is        2.8 secs
 
-     total energy              =     -22.66036983 Ry
-     Harris-Foulkes estimate   =     -22.66036993 Ry
-     estimated scf accuracy    <       0.00000029 Ry
+     total energy              =     -22.65168637 Ry
+     estimated scf accuracy    <       0.00012375 Ry
 
-     iteration #  6     ecut=    30.00 Ry     beta=0.70
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.64E-09,  avg # of iterations =  2.0
+     ethr =  1.55E-06,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is       13.5 secs
+     total cpu time spent up to now is        3.0 secs
 
-     total energy              =     -22.66036987 Ry
-     Harris-Foulkes estimate   =     -22.66036989 Ry
-     estimated scf accuracy    <       0.00000003 Ry
+     total energy              =     -22.65170218 Ry
+     estimated scf accuracy    <       0.00000126 Ry
 
-     iteration #  7     ecut=    30.00 Ry     beta=0.70
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.26E-10,  avg # of iterations =  2.3
+     ethr =  1.58E-08,  avg # of iterations =  7.3
 
-     total cpu time spent up to now is       13.6 secs
+     total cpu time spent up to now is        3.1 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
 
-    -5.8337   5.5631   5.5631   5.5631
+    -5.5133   6.5084   6.5084   6.5084
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3428-0.3428-0.3428 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
 
-    -3.7113  -1.0540   4.4177   4.4177
+    -3.1613  -0.5345   5.2785   5.2785
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6856 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
 
-    -1.9989  -1.9989   2.8892   2.8892
+    -1.3463  -1.3463   3.5876   3.5876
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.5631
+     highest occupied level (ev):     6.5084
 
-!    total energy              =     -22.66036988 Ry
-     Harris-Foulkes estimate   =     -22.66036988 Ry
-     estimated scf accuracy    <          1.5E-10 Ry
+!    total energy              =     -22.65170508 Ry
+     estimated scf accuracy    <       0.00000043 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       5.27252568 Ry
+     hartree contribution      =       1.26869366 Ry
+     xc contribution           =     -12.39398054 Ry
+     ewald contribution        =     -16.79894388 Ry
 
-     one-electron contribution =       4.55998621 Ry
-     hartree contribution      =       1.34861735 Ry
-     xc contribution           =     -12.28105168 Ry
-     ewald contribution        =     -16.28792175 Ry
-
-     convergence has been achieved in   7 iterations
+     convergence has been achieved in   6 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    5.48
-   0.00003724  -0.00000000  -0.00000000          5.48     -0.00     -0.00
-  -0.00000000   0.00003724  -0.00000000         -0.00      5.48     -0.00
-  -0.00000000  -0.00000000   0.00003724         -0.00     -0.00      5.48
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       98.95
+   0.00067265   0.00000000   0.00000000           98.95        0.00        0.00
+   0.00000000   0.00067265   0.00000000            0.00       98.95        0.00
+   0.00000000  -0.00000000   0.00067265            0.00       -0.00       98.95
 
-     kinetic stress (kbar)   2078.03      0.00      0.00
-                               -0.00   2078.03      0.00
-                                0.00     -0.00   2078.03
+     kinetic stress (kbar)   2370.55     -0.00     -0.00
+                               -0.00   2370.55     -0.00
+                               -0.00     -0.00   2370.55
 
-     local   stress (kbar)    -77.59     -0.00     -0.00
-                               -0.00    -77.59     -0.00
-                               -0.00     -0.00    -77.59
+     local   stress (kbar)     11.77      0.00      0.00
+                                0.00     11.77      0.00
+                                0.00      0.00     11.77
 
-     nonloc. stress (kbar)   1383.14     -0.00     -0.00
-                               -0.00   1383.14     -0.00
-                               -0.00     -0.00   1383.14
+     nonloc. stress (kbar)   1550.22      0.00      0.00
+                                0.00   1550.22      0.00
+                                0.00      0.00   1550.22
 
-     hartree stress (kbar)    223.16      0.00      0.00
-                                0.00    223.16      0.00
-                                0.00      0.00    223.16
+     hartree stress (kbar)    230.32      0.00      0.00
+                                0.00    230.32      0.00
+                                0.00      0.00    230.32
 
-     exc-cor stress (kbar)   2685.61      0.00      0.00
-                                0.00   2685.61     -0.00
-                                0.00     -0.00   2685.61
+     exc-cor stress (kbar)   2932.38     -0.00     -0.00
+                               -0.00   2932.38     -0.00
+                               -0.00     -0.00   2932.38
 
-     corecor stress (kbar)  -3591.69     -0.00     -0.00
-                               -0.00  -3591.69     -0.00
-                               -0.00     -0.00  -3591.69
+     corecor stress (kbar)  -3946.62      0.00      0.00
+                                0.00  -3946.62      0.00
+                                0.00      0.00  -3946.62
 
-     ewald   stress (kbar)  -2695.18      0.00      0.00
-                                0.00  -2695.18      0.00
-                                0.00      0.00  -2695.18
+     ewald   stress (kbar)  -3049.67     -0.00     -0.00
+                               -0.00  -3049.67     -0.00
+                               -0.00     -0.00  -3049.67
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -1238,91 +863,104 @@ Si       1.400090594   1.400090594   1.400090594
 
 
 
-     number of scf cycles    =   3
-     number of bfgs steps    =   2
+     BFGS Geometry Optimization
 
-     enthalpy old            =     -22.6583485325 Ry
-     enthalpy new            =     -22.6603698778 Ry
+     number of scf cycles    =   1
+     number of bfgs steps    =   0
+
+     enthalpy new            =     -22.6517050785 Ry
 
-     CASE: enthalpy_new < enthalpy_old
+     new trust radius        =       0.0552751556 bohr
 
-     new trust radius        =       0.0070467204 bohr
-     new conv_thr            =       0.0000000100 Ry
+     The maximum number of steps has been reached.
 
-     new unit-cell volume =    298.15971 a.u.^3 (    44.18271 Ang^3 )
-     density =      2.11110 g/cm^3
+     End of BFGS Geometry Optimization
+     new unit-cell volume =    283.96424 a.u.^3 (    42.07916 Ang^3 )
+     density =      2.21660 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.805912455   2.805912455  -0.000000000
-   2.805912455  -0.000000000   2.805912455
-  -0.000000000   2.805912455   2.805912455
+   0.000000000   2.760656387   2.760656387
+   2.760656387   0.000000000   2.760656387
+   2.760656387   2.760656387   0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000  -0.000000000
-Si       1.402956227   1.402956227   1.402956227
+Si            0.0000000000       -0.0000000000        0.0000000000
+Si            1.3803281937        1.3803281937        1.3803281937
+
 
 
-     Writing output data file aiida.save
+     Writing output data file ./out/aiida.save/
+     NEW-OLD atomic charge density approx. for the potential
+     extrapolated charge    8.39034, renormalised to    8.00000
+
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      2.81s CPU      2.84s WALL (       2 calls)
-     electrons    :      4.66s CPU      5.88s WALL (       5 calls)
-     update_pot   :      3.59s CPU      3.59s WALL (       3 calls)
-     forces       :      3.72s CPU      3.86s WALL (       5 calls)
-     stress       :      8.02s CPU      8.42s WALL (       5 calls)
+     init_run     :      1.43s CPU      1.57s WALL (       1 calls)
+     electrons    :      0.92s CPU      1.09s WALL (       1 calls)
+     update_pot   :      0.74s CPU      0.80s WALL (       1 calls)
+     forces       :      0.50s CPU      0.54s WALL (       1 calls)
+     stress       :      1.22s CPU      1.36s WALL (       1 calls)
 
      Called by init_run:
-     wfcinit      :      0.04s CPU      0.04s WALL (       2 calls)
-     wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
-     wfcinit:wfcr :      0.03s CPU      0.03s WALL (       6 calls)
-     potinit      :      0.34s CPU      0.34s WALL (       2 calls)
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.25s CPU      0.27s WALL (       1 calls)
+     hinit0       :      1.11s CPU      1.21s WALL (       1 calls)
 
      Called by electrons:
-     c_bands      :      0.78s CPU      0.82s WALL (      29 calls)
-     sum_band     :      1.76s CPU      2.36s WALL (      29 calls)
-     v_of_rho     :      1.02s CPU      1.07s WALL (      34 calls)
-     v_h          :      0.04s CPU      0.04s WALL (      34 calls)
-     v_xc         :      1.30s CPU      1.35s WALL (      44 calls)
-     newd         :      1.32s CPU      1.94s WALL (      34 calls)
-     mix_rho      :      0.06s CPU      0.07s WALL (      29 calls)
+     c_bands      :      0.16s CPU      0.18s WALL (       6 calls)
+     sum_band     :      0.31s CPU      0.38s WALL (       6 calls)
+     v_of_rho     :      0.19s CPU      0.23s WALL (       8 calls)
+     v_h          :      0.01s CPU      0.01s WALL (       8 calls)
+     v_xc         :      0.22s CPU      0.26s WALL (      10 calls)
+     newd         :      0.36s CPU      0.44s WALL (       8 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)
 
      Called by c_bands:
-     init_us_2    :      0.09s CPU      0.08s WALL (     210 calls)
-     cegterg      :      0.67s CPU      0.71s WALL (      87 calls)
+     init_us_2    :      0.01s CPU      0.01s WALL (      45 calls)
+     cegterg      :      0.14s CPU      0.15s WALL (      18 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      87 calls)
-     addusdens    :      1.25s CPU      1.84s WALL (      29 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.03s CPU      0.03s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.01s CPU      0.01s WALL (      18 calls)
+     sum_band:cal :      0.01s CPU      0.01s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.26s CPU      0.32s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.09s CPU      0.12s WALL (       6 calls)
+     addusd:qvan2 :      0.12s CPU      0.13s WALL (       6 calls)
 
      Called by *egterg:
-     h_psi        :      0.62s CPU      0.65s WALL (     298 calls)
-     s_psi        :      0.04s CPU      0.04s WALL (     298 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     205 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     283 calls)
-     cegterg:over :      0.02s CPU      0.02s WALL (     205 calls)
-     cegterg:upda :      0.00s CPU      0.01s WALL (     205 calls)
-     cegterg:last :      0.00s CPU      0.01s WALL (     102 calls)
+     cdiaghg      :      0.00s CPU      0.00s WALL (      72 calls)
+     cegterg:over :      0.00s CPU      0.01s WALL (      54 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:last :      0.01s CPU      0.01s WALL (      47 calls)
+     h_psi        :      0.12s CPU      0.13s WALL (      75 calls)
+     s_psi        :      0.01s CPU      0.02s WALL (      75 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      54 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.62s CPU      0.65s WALL (     298 calls)
-     h_psi:calbec :      0.05s CPU      0.05s WALL (     298 calls)
-     vloc_psi     :      0.54s CPU      0.56s WALL (     298 calls)
-     add_vuspsi   :      0.03s CPU      0.04s WALL (     298 calls)
+     h_psi:calbec :      0.02s CPU      0.02s WALL (      75 calls)
+     vloc_psi     :      0.08s CPU      0.09s WALL (      75 calls)
+     add_vuspsi   :      0.01s CPU      0.02s WALL (      75 calls)
 
      General routines
-     calbec       :      0.10s CPU      0.08s WALL (     460 calls)
-     fft          :      0.56s CPU      0.67s WALL (     652 calls)
-     ffts         :      0.04s CPU      0.02s WALL (      63 calls)
-     fftw         :      0.55s CPU      0.59s WALL (    2538 calls)
-     interpolate  :      0.10s CPU      0.10s WALL (      63 calls)
-     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
+     calbec       :      0.02s CPU      0.03s WALL (     108 calls)
+     fft          :      0.13s CPU      0.14s WALL (     128 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      14 calls)
+     fftw         :      0.08s CPU      0.08s WALL (     584 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       8 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       3 calls)
 
      Parallel routines
-     fft_scatter  :      0.09s CPU      0.08s WALL (    3253 calls)
 
-     PWSCF        :    23.26s CPU        25.16s WALL
+     PWSCF        :      5.31s CPU      5.91s WALL
 
 
-   This run was terminated on:   9:26:53  31May2019
+   This run was terminated on:  13:18: 4  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml
new file mode 100644
index 000000000..47031f47a
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml
@@ -0,0 +1,877 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:18: 4">This run was terminated on:  13:18: 4  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606383383484e0 5.130606383383484e0</a1>
+        <a2>5.130606383383484e0 0.000000000000000e0 5.130606383383484e0</a2>
+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
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+    <cell_control>
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+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
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+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
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+  <step n_step="1">
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+      <n_scf_steps>6</n_scf_steps>
+      <scf_error>4.314963581869974e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.255773130579e0">
+      <atomic_positions>
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+        <atom name="Si" index="2">2.565303191880715e0 2.565303191880715e0 2.565303191880715e0</atom>
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+        <a3>5.130606383383484e0 5.130606383383484e0 0.000000000000000e0</a3>
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+      <ehart>6.343468308950637e-1</ehart>
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+      <etxc>-6.196990270059590e0</etxc>
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+      -1.903987696622032e-28 1.903987696622032e-28 -1.903987696622032e-28
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+  </step>
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+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.157481790934987e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>false</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>9.327596666522073e-28</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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+          1 2
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+        <equivalent_atoms nat="2" size="2">
+          1 2
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1 2
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+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+          1 2
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+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+          1 2
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
+          1 2
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+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+          1 2
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+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
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+        <rotation rank="2" dims="3 3" order="F">
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+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.499999999447512e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>-2.500000000184163e-1 -2.500000000184163e-1 -2.500000000184163e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          2 1
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+      <symmetry>
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+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
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+    </symmetries>
+    <basis_set>
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+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
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+      <ngms>5985</ngms>
+      <npwx>754</npwx>
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+        <b1>-6.954124761657871e-1 6.954124761657871e-1 6.954124761657871e-1</b1>
+        <b2>6.954124761657871e-1 -6.954124761657871e-1 6.954124761657871e-1</b2>
+        <b3>6.954124761657871e-1 6.954124761657871e-1 -6.954124761657871e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
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+      <do_magnetization>false</do_magnetization>
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+      <eband>5.044296575781200e-1</eband>
+      <ehart>7.152499596826658e-1</ehart>
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+      <etxc>-6.330926356808740e0</etxc>
+      <ewald>-8.399471941931530e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.391793788609784e-1</fermi_energy>
+      <highestOccupiedLevel>2.391793788609784e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.026115517454387e-1 2.391793717198252e-1 2.391793781337120e-1 2.391793788609784e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.477062380828936e-1 -3.477062380828936e-1 3.477062380828936e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.161763563453764e-1 -1.964147172755150e-2 1.939821570584392e-1 1.939821578689174e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-6.954124761657873e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -4.947549629289124e-2 -4.947549622690028e-2 1.318431779204899e-1 1.318431832411977e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      1.903987696622032e-28 -1.903987696622032e-28 1.903987696622032e-28
+      -1.903987696622032e-28 1.903987696622032e-28 -1.903987696622032e-28
+      </forces>
+    <stress rank="2" dims="3 3" order="F">
+      3.363271485679923e-4 5.421010862427522e-20 5.421010862427522e-20
+      0.000000000000000e0 3.363271485679922e-4 -5.421010862427522e-20
+      0.000000000000000e0 0.000000000000000e0 3.363271485679924e-4
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>5.303389000000000e0</cpu>
+      <wall>5.902229070663452e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>9.202290000000001e-1</cpu>
+      <wall>1.086680889129639e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:18: 4"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml
deleted file mode 100644
index a1c1ee58a..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml
+++ /dev/null
@@ -1,398 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302406092134177E+000  5.302406092134177E+000 -8.673617379884035E-019
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302406092134177E+000 -4.040977760229933E-017  5.302406092134177E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--4.443939022548928E-017  5.302406092134177E+000  5.302406092134177E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841962969096137E-001  6.841962969096137E-001 -6.841962969096137E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841962969096137E-001 -6.841962969096137E-001  6.841962969096137E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841962969096137E-001  6.841962969096137E-001  6.841962969096137E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="7.453287071530975E-034 7.453287071530975E-034 -7.453287071530975E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203046067089E+000 2.651203046067089E+000 2.651203046067089E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        1
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18763
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6615
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022273445778091E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841962969096136E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success/aiida.out
index 173a205e4..e9bfbf1c2 100644
--- a/tests/parsers/fixtures/pw/vcrelax_success/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_success/aiida.out
@@ -1,36 +1,41 @@
 
-     Program PWSCF v.6.3MaX starts on  4Mar2020 at 17:13:42
+     Program PWSCF v.6.6 starts on 10Feb2023 at 13:16:21 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
-          URL http://www.quantum-espresso.org",
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
- *** WARNING: using old-style file format, will disappear from next version ***
+     Parallel version (MPI), running on     1 processors
 
-     Serial version
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
      Reading input from aiida.in
 
      Current dimensions of program PWSCF are:
      Max number of different atomic species (ntypx) = 10
      Max number of k-points (npk) =  40000
      Max angular momentum in pseudopotentials (lmaxx) =  3
-     Message from routine volume:
-     axis vectors are left-handed
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
      G-vector sticks info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
-     Sum         859     433    127                16889     5985     965
+     Sum         931     463    151                18763     6615    1139
 
 
 
      bravais-lattice index     =            0
-     lattice parameter (alat)  =       7.2558  a.u.
-     unit-cell volume          =     270.1072 (a.u.)^3
+     lattice parameter (alat)  =       7.5004  a.u.
+     unit-cell volume          =     298.3609 (a.u.)^3
      number of atoms/cell      =            2
      number of atomic types    =            1
      number of electrons       =         8.00
@@ -40,22 +45,23 @@
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
      nstep                     =           50
 
 
-     celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(1)=   7.500421  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
      crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.707107   0.707107   0.000000 )
-               a(2) = (   0.707107   0.000000   0.707107 )
-               a(3) = (   0.000000   0.707107   0.707107 )
+               a(1) = (  -0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107  -0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107  -0.000000 )  
 
      reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.707107  0.707107 -0.707107 )
-               b(2) = (  0.707107 -0.707107  0.707107 )
-               b(3) = ( -0.707107  0.707107  0.707107 )
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
 
 
      PseudoPot. # 1 for Si read from file:
@@ -63,25 +69,25 @@
      MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
      Pseudo is Ultrasoft + core correction, Zval =  4.0
      Generated using "atomic" code by A. Dal Corso v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
+     Using radial grid of 1141 points,  6 beta functions with: 
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
-     Q(r) pseudized with 0 coefficients
+     Q(r) pseudized with 0 coefficients 
 
 
      atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
+        Si             4.00    28.08500     Si( 1.00)
 
      48 Sym. Ops., with inversion, found (24 have fractional translation)
 
 
                                     s                        frac. trans.
 
-      isym =  1     identity
+      isym =  1     identity                                     
 
  cryst.   s( 1) = (     1          0          0      )
                   (     0          1          0      )
@@ -92,18 +98,18 @@
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -114,62 +120,62 @@
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -180,7 +186,7 @@
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -191,161 +197,161 @@
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
@@ -356,18 +362,18 @@
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
  cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
@@ -378,62 +384,62 @@
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
  cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -444,7 +450,7 @@
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -455,66 +461,66 @@
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -523,86 +529,86 @@
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
  cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
  cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
                   (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
  cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
  cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
  cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
                   (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
  cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
                   ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
@@ -612,7 +618,7 @@
    Cartesian axes
 
      site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         1           Si  tau(   1) = (   0.0000000   0.0000000  -0.0000000  )
          2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
 
    Crystallographic axes
@@ -624,66 +630,66 @@
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
         k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
         k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
 
-     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
 
-     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
 
      Dynamical RAM for                 wfc:       0.05 MB
 
-     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
 
-     Dynamical RAM for           str. fact:       0.26 MB
+     Dynamical RAM for           str. fact:       0.29 MB
 
      Dynamical RAM for           local pot:       0.00 MB
 
-     Dynamical RAM for          nlocal pot:       0.41 MB
+     Dynamical RAM for          nlocal pot:       0.45 MB
 
-     Dynamical RAM for                qrad:       2.87 MB
+     Dynamical RAM for                qrad:       2.49 MB
 
-     Dynamical RAM for          rho,v,vnew:       1.84 MB
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
 
-     Dynamical RAM for               rhoin:       0.61 MB
+     Dynamical RAM for               rhoin:       0.77 MB
 
-     Dynamical RAM for            rho*nmix:       4.12 MB
+     Dynamical RAM for            rho*nmix:       4.58 MB
 
-     Dynamical RAM for           G-vectors:       1.01 MB
+     Dynamical RAM for           G-vectors:       1.12 MB
 
-     Dynamical RAM for          h,s,v(r/c):       0.01 MB
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
      Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     Dynamical RAM for                 psi:       0.18 MB
+     Dynamical RAM for                 psi:       0.10 MB
 
-     Dynamical RAM for                hpsi:       0.18 MB
+     Dynamical RAM for                hpsi:       0.10 MB
 
-     Dynamical RAM for                spsi:       0.18 MB
+     Dynamical RAM for                spsi:       0.10 MB
 
-     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
 
-     Dynamical RAM for           addusdens:      48.45 MB
+     Dynamical RAM for           addusdens:      53.82 MB
 
-     Dynamical RAM for          addusforce:      49.10 MB
+     Dynamical RAM for          addusforce:      54.55 MB
 
-     Dynamical RAM for         addusstress:      51.80 MB
+     Dynamical RAM for         addusstress:      57.55 MB
 
-     Estimated static dynamical RAM per process >      13.61 MB
+     Estimated static dynamical RAM per process >      15.25 MB
 
-     Estimated max dynamical RAM per process >      65.41 MB
+     Estimated max dynamical RAM per process >      72.80 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
      Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is        2.1 secs
+     total cpu time spent up to now is        2.2 secs
 
      Self-consistent Calculation
 
@@ -691,156 +697,146 @@
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is        2.2 secs
+     total cpu time spent up to now is        2.4 secs
 
-     total energy              =     -22.64342429 Ry
-     Harris-Foulkes estimate   =     -22.67224676 Ry
-     estimated scf accuracy    <       0.10529779 Ry
+     total energy              =     -22.65434600 Ry
+     estimated scf accuracy    <       0.08439536 Ry
 
      iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.32E-03,  avg # of iterations =  1.0
+     ethr =  1.05E-03,  avg # of iterations =  1.3
 
-     total cpu time spent up to now is        2.4 secs
+     total cpu time spent up to now is        2.5 secs
 
-     total energy              =     -22.64974040 Ry
-     Harris-Foulkes estimate   =     -22.65006703 Ry
-     estimated scf accuracy    <       0.00535583 Ry
+     total energy              =     -22.65897766 Ry
+     estimated scf accuracy    <       0.00567663 Ry
 
      iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  6.69E-05,  avg # of iterations =  3.0
+     ethr =  7.10E-05,  avg # of iterations =  2.7
 
-     total cpu time spent up to now is        2.6 secs
+     total cpu time spent up to now is        2.7 secs
 
-     total energy              =     -22.65169797 Ry
-     Harris-Foulkes estimate   =     -22.65177676 Ry
-     estimated scf accuracy    <       0.00032275 Ry
+     total energy              =     -22.66043838 Ry
+     estimated scf accuracy    <       0.00016464 Ry
 
      iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  4.03E-06,  avg # of iterations =  2.0
+     ethr =  2.06E-06,  avg # of iterations =  3.7
 
-     total cpu time spent up to now is        2.8 secs
+     total cpu time spent up to now is        2.9 secs
 
-     total energy              =     -22.65167614 Ry
-     Harris-Foulkes estimate   =     -22.65182365 Ry
-     estimated scf accuracy    <       0.00030752 Ry
+     total energy              =     -22.66051661 Ry
+     estimated scf accuracy    <       0.00008384 Ry
 
      iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  3.84E-06,  avg # of iterations =  1.3
+     ethr =  1.05E-06,  avg # of iterations =  1.7
 
-     total cpu time spent up to now is        3.0 secs
+     total cpu time spent up to now is        3.1 secs
 
      End of self-consistent calculation
 
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
 
-    -5.5131   6.5092   6.5092   6.5092
+    -5.8548   5.4980   5.4980   5.4980
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3536-0.3536-0.3536 (   754 PWs)   bands (ev):
+          k =-0.3536-0.3536 0.3536 (   832 PWs)   bands (ev):
 
-    -3.1608  -0.5344   5.2793   5.2793
+    -3.7484  -1.0903   4.3589   4.3590
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.7071 (   740 PWs)   bands (ev):
+          k =-0.7071 0.0000 0.0000 (   806 PWs)   bands (ev):
 
-    -1.3458  -1.3458   3.5882   3.5882
+    -2.0436  -2.0436   2.8417   2.8417
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     6.5092
+     highest occupied level (ev):     5.4980
 
-!    total energy              =     -22.65170350 Ry
-     Harris-Foulkes estimate   =     -22.65170347 Ry
-     estimated scf accuracy    <       0.00000054 Ry
+!    total energy              =     -22.66052781 Ry
+     estimated scf accuracy    <       0.00000025 Ry
 
      The total energy is the sum of the following terms:
-
-     one-electron contribution =       5.27228422 Ry
-     hartree contribution      =       1.26918243 Ry
-     xc contribution           =     -12.39422648 Ry
-     ewald contribution        =     -16.79894366 Ry
+     one-electron contribution =       4.50871095 Ry
+     hartree contribution      =       1.35513554 Ry
+     xc contribution           =     -12.27337690 Ry
+     ewald contribution        =     -16.25099740 Ry
 
      convergence has been achieved in   5 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   99.22
-   0.00067448  -0.00000000  -0.00000000         99.22     -0.00     -0.00
-  -0.00000000   0.00067448  -0.00000000         -0.00     99.22     -0.00
-  -0.00000000   0.00000000   0.00067448         -0.00      0.00     99.22
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.71
+   0.00000486   0.00000000  -0.00000000            0.71        0.00       -0.00
+  -0.00000000   0.00000486  -0.00000000           -0.00        0.71       -0.00
+   0.00000000  -0.00000000   0.00000486            0.00       -0.00        0.71
 
-     kinetic stress (kbar)   2370.77     -0.00      0.00
-                               -0.00   2370.77      0.00
-                                0.00      0.00   2370.77
+     kinetic stress (kbar)   2058.42     -0.00      0.00
+                               -0.00   2058.42     -0.00
+                                0.00     -0.00   2058.42
 
-     local   stress (kbar)     11.64     -0.00     -0.00
-                               -0.00     11.64     -0.00
-                               -0.00     -0.00     11.64
+     local   stress (kbar)    -83.60      0.00      0.00
+                                0.00    -83.60      0.00
+                                0.00      0.00    -83.60
 
-     nonloc. stress (kbar)   1550.35     -0.00     -0.00
-                               -0.00   1550.35     -0.00
-                               -0.00     -0.00   1550.35
+     nonloc. stress (kbar)   1372.66     -0.00     -0.00
+                               -0.00   1372.66     -0.00
+                               -0.00     -0.00   1372.66
 
-     hartree stress (kbar)    230.41      0.00      0.00
-                                0.00    230.41      0.00
-                                0.00      0.00    230.41
+     hartree stress (kbar)    222.71     -0.00      0.00
+                               -0.00    222.71      0.00
+                                0.00      0.00    222.71
 
-     exc-cor stress (kbar)   2932.34      0.00      0.00
-                                0.00   2932.34      0.00
-                                0.00      0.00   2932.34
+     exc-cor stress (kbar)   2668.25     -0.00     -0.00
+                               -0.00   2668.25     -0.00
+                               -0.00     -0.00   2668.25
 
-     corecor stress (kbar)  -3946.63     -0.00     -0.00
-                               -0.00  -3946.63     -0.00
-                               -0.00     -0.00  -3946.63
+     corecor stress (kbar)  -3566.92      0.00      0.00
+                                0.00  -3566.92      0.00
+                                0.00      0.00  -3566.92
 
-     ewald   stress (kbar)  -3049.67      0.00      0.00
-                                0.00  -3049.67      0.00
-                                0.00      0.00  -3049.67
+     ewald   stress (kbar)  -2670.82     -0.00     -0.00
+                               -0.00  -2670.82     -0.00
+                               -0.00     -0.00  -2670.82
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D3  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -863,30 +859,28 @@
      number of scf cycles    =   1
      number of bfgs steps    =   0
 
-     enthalpy new            =     -22.6517035014 Ry
+     enthalpy new            =     -22.6605278120 Ry
 
-     new trust radius        =       0.0554250485 bohr
-     Message from routine volume:
-     axis vectors are left-handed
+     new trust radius        =       0.0004193203 bohr
      new conv_thr            =       0.0000010000 Ry
 
-     new unit-cell volume =    284.00246 a.u.^3 (    42.08482 Ang^3 )
-     density =      2.21634 g/cm^3
+     new unit-cell volume =    298.46960 a.u.^3 (    44.22863 Ang^3 )
+     density =      2.10887 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.760780220   2.760780220  -0.000000000
-   2.760780220  -0.000000000   2.760780220
-  -0.000000000   2.760780220   2.760780220
+  -0.000000000   2.806884226   2.806884226
+   2.806884226  -0.000000000   2.806884226
+   2.806884226   2.806884226  -0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.380390110   1.380390110   1.380390110
+Si           -0.0000000000        0.0000000000       -0.0000000000
+Si            1.4034421133        1.4034421133        1.4034421133
 
 
 
-     Writing output data file aiida.save/
+     Writing output data file ./out/aiida.save/
      NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.39136, renormalised to    8.00000
+     extrapolated charge    8.00291, renormalised to    8.00000
 
      total cpu time spent up to now is        6.0 secs
 
@@ -894,100 +888,64 @@ Si       1.380390110   1.380390110   1.380390110
 
      iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  4.0
-
-     total cpu time spent up to now is        6.2 secs
-
-     total energy              =     -22.65665651 Ry
-     Harris-Foulkes estimate   =     -22.85993065 Ry
-     estimated scf accuracy    <       0.00064838 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is        6.4 secs
-
-     total energy              =     -22.65843347 Ry
-     Harris-Foulkes estimate   =     -22.65861644 Ry
-     estimated scf accuracy    <       0.00070883 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  8.10E-06,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is        6.6 secs
-
-     total energy              =     -22.65833906 Ry
-     Harris-Foulkes estimate   =     -22.65844372 Ry
-     estimated scf accuracy    <       0.00023772 Ry
-
-     iteration #  4     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.97E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is        6.7 secs
+     ethr =  1.00E-06,  avg # of iterations =  2.0
 
-     total energy              =     -22.65836316 Ry
-     Harris-Foulkes estimate   =     -22.65836647 Ry
-     estimated scf accuracy    <       0.00000694 Ry
+     Threshold (ethr) on eigenvalues was too large:
+     Diagonalizing with lowered threshold
 
-     iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  8.68E-08,  avg # of iterations =  2.0
+     ethr =  1.89E-09,  avg # of iterations =  8.7
 
-     total cpu time spent up to now is        6.9 secs
+     total cpu time spent up to now is        6.3 secs
 
      End of self-consistent calculation
 
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
 
-    -5.6927   5.9835   5.9835   5.9835
+    -5.8564   5.4945   5.4945   5.4945
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3477-0.3477-0.3477 (   754 PWs)   bands (ev):
+          k =-0.3535-0.3535 0.3535 (   832 PWs)   bands (ev):
 
-    -3.4678  -0.8207   4.7998   4.7998
+    -3.7506  -1.0927   4.3556   4.3556
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6954 (   740 PWs)   bands (ev):
+          k =-0.7070 0.0000 0.0000 (   806 PWs)   bands (ev):
 
-    -1.7082  -1.7082   3.1990   3.1990
+    -2.0462  -2.0462   2.8387   2.8387
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.9835
+     highest occupied level (ev):     5.4945
 
-!    total energy              =     -22.65836478 Ry
-     Harris-Foulkes estimate   =     -22.65836505 Ry
-     estimated scf accuracy    <       0.00000059 Ry
+!    total energy              =     -22.66052959 Ry
+     estimated scf accuracy    <       0.00000026 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.50649922 Ry
+     hartree contribution      =       1.35435281 Ry
+     xc contribution           =     -12.27235653 Ry
+     ewald contribution        =     -16.24902510 Ry
 
-     one-electron contribution =       4.88207890 Ry
-     hartree contribution      =       1.31209330 Ry
-     xc contribution           =     -12.33215925 Ry
-     ewald contribution        =     -16.52037773 Ry
-
-     convergence has been achieved in   5 iterations
+     convergence has been achieved in   1 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
      atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
@@ -996,56 +954,52 @@ Si       1.380390110   1.380390110   1.380390110
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   44.39
-   0.00030173   0.00000000  -0.00000000         44.39      0.00     -0.00
-   0.00000000   0.00030173   0.00000000          0.00     44.39      0.00
-   0.00000000   0.00000000   0.00030173          0.00      0.00     44.39
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.49
+  -0.00000332   0.00000000   0.00000000           -0.49        0.00        0.00
+   0.00000000  -0.00000332   0.00000000            0.00       -0.49        0.00
+   0.00000000   0.00000000  -0.00000332            0.00        0.00       -0.49
 
-     kinetic stress (kbar)   2206.96      0.00     -0.00
-                                0.00   2206.96     -0.00
-                               -0.00      0.00   2206.96
+     kinetic stress (kbar)   2056.99     -0.00     -0.00
+                               -0.00   2056.99     -0.00
+                               -0.00     -0.00   2056.99
 
-     local   stress (kbar)    -39.23     -0.00     -0.00
-                               -0.00    -39.23     -0.00
-                               -0.00     -0.00    -39.23
+     local   stress (kbar)    -83.68      0.00      0.00
+                                0.00    -83.68      0.00
+                                0.00      0.00    -83.68
 
-     nonloc. stress (kbar)   1456.55     -0.00     -0.00
-                               -0.00   1456.55     -0.00
-                               -0.00     -0.00   1456.55
+     nonloc. stress (kbar)   1371.34      0.00      0.00
+                                0.00   1371.34      0.00
+                                0.00      0.00   1371.34
 
-     hartree stress (kbar)    226.54      0.00      0.00
-                                0.00    226.54      0.00
-                                0.00      0.00    226.54
+     hartree stress (kbar)    222.50     -0.00     -0.00
+                               -0.00    222.50     -0.00
+                               -0.00     -0.00    222.50
 
-     exc-cor stress (kbar)   2796.15      0.00      0.00
-                                0.00   2796.15      0.00
-                                0.00      0.00   2796.15
+     exc-cor stress (kbar)   2667.37     -0.00     -0.00
+                               -0.00   2667.37     -0.00
+                               -0.00     -0.00   2667.37
 
-     corecor stress (kbar)  -3750.22     -0.00     -0.00
-                               -0.00  -3750.22     -0.00
-                               -0.00     -0.00  -3750.22
+     corecor stress (kbar)  -3565.50      0.00      0.00
+                                0.00  -3565.50      0.00
+                                0.00      0.00  -3565.50
 
-     ewald   stress (kbar)  -2852.36      0.00      0.00
-                                0.00  -2852.36      0.00
-                                0.00      0.00  -2852.36
+     ewald   stress (kbar)  -2669.52     -0.00     -0.00
+                               -0.00  -2669.52     -0.00
+                               -0.00     -0.00  -2669.52
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D3  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -1063,559 +1017,118 @@ Si       1.380390110   1.380390110   1.380390110
 
 
 
-     number of scf cycles    =   2
-     number of bfgs steps    =   1
-
-     enthalpy old            =     -22.6517035014 Ry
-     enthalpy new            =     -22.6583647847 Ry
+     bfgs converged in   2 scf cycles and   1 bfgs steps
+     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)
 
-     CASE: enthalpy_new < enthalpy_old
+     End of BFGS Geometry Optimization
 
-     new trust radius        =       0.0481031779 bohr
-     Message from routine volume:
-     axis vectors are left-handed
-     new conv_thr            =       0.0000000100 Ry
+     Final enthalpy =     -22.6605295919 Ry
 
-     new unit-cell volume =    296.33662 a.u.^3 (    43.91256 Ang^3 )
-     density =      2.12409 g/cm^3
+     File ./out/aiida.bfgs deleted, as requested
+Begin final coordinates
+     new unit-cell volume =    298.46960 a.u.^3 (    44.22863 Ang^3 )
+     density =      2.10887 g/cm^3
 
 CELL_PARAMETERS (angstrom)
-   2.800181883   2.800181883   0.000000000
-   2.800181883  -0.000000000   2.800181883
-  -0.000000000   2.800181883   2.800181883
+  -0.000000000   2.806884226   2.806884226
+   2.806884226  -0.000000000   2.806884226
+   2.806884226   2.806884226  -0.000000000
 
 ATOMIC_POSITIONS (angstrom)
-Si       0.000000000   0.000000000   0.000000000
-Si       1.400090942   1.400090942   1.400090942
+Si           -0.0000000000        0.0000000000       -0.0000000000
+Si            1.4034421133        1.4034421133        1.4034421133
+End final coordinates
 
 
 
-     Writing output data file aiida.save/
-     NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.33293, renormalised to    8.00000
+     Writing output data file ./out/aiida.save/
 
-     total cpu time spent up to now is       10.3 secs
+     Final scf calculation at the relaxed structure.
+     The G-vectors are recalculated for the final unit cell
+     Results may differ from those at the preceding step.
 
-     Self-consistent Calculation
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         931     463    151                18883     6615    1139
 
-     iteration #  1     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  3.7
 
-     total cpu time spent up to now is       10.6 secs
 
-     total energy              =     -22.65910984 Ry
-     Harris-Foulkes estimate   =     -22.82593019 Ry
-     estimated scf accuracy    <       0.00051314 Ry
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.5004  a.u.
+     unit-cell volume          =     298.4696 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
-     iteration #  2     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  3.7
+     celldm(1)=   7.500421  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
-     total cpu time spent up to now is       10.7 secs
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (  -0.000000   0.707193   0.707193 )  
+               a(2) = (   0.707193  -0.000000   0.707193 )  
+               a(3) = (   0.707193   0.707193  -0.000000 )  
 
-     total energy              =     -22.66043344 Ry
-     Harris-Foulkes estimate   =     -22.66056775 Ry
-     estimated scf accuracy    <       0.00051384 Ry
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.707021  0.707021  0.707021 )  
+               b(2) = (  0.707021 -0.707021  0.707021 )  
+               b(3) = (  0.707021  0.707021 -0.707021 )  
 
-     iteration #  3     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  6.41E-06,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       11.0 secs
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients 
 
-     total energy              =     -22.66036814 Ry
-     Harris-Foulkes estimate   =     -22.66044122 Ry
-     estimated scf accuracy    <       0.00016694 Ry
 
-     iteration #  4     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.09E-06,  avg # of iterations =  2.0
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08500     Si( 1.00)
 
-     total cpu time spent up to now is       11.2 secs
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
 
-     total energy              =     -22.66038498 Ry
-     Harris-Foulkes estimate   =     -22.66038726 Ry
-     estimated scf accuracy    <       0.00000480 Ry
 
-     iteration #  5     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  6.00E-08,  avg # of iterations =  2.0
+                                    s                        frac. trans.
 
-     total cpu time spent up to now is       11.4 secs
+      isym =  1     identity                                     
 
-     total energy              =     -22.66038612 Ry
-     Harris-Foulkes estimate   =     -22.66038622 Ry
-     estimated scf accuracy    <       0.00000029 Ry
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
 
-     iteration #  6     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  3.64E-09,  avg # of iterations =  2.0
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
 
-     total cpu time spent up to now is       11.6 secs
 
-     total energy              =     -22.66038616 Ry
-     Harris-Foulkes estimate   =     -22.66038617 Ry
-     estimated scf accuracy    <       0.00000003 Ry
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
-     iteration #  7     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  3.26E-10,  avg # of iterations =  2.3
-
-     total cpu time spent up to now is       11.9 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.8337   5.5631   5.5631   5.5631
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3428-0.3428-0.3428 (   754 PWs)   bands (ev):
-
-    -3.7113  -1.0540   4.4177   4.4177
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.6856 (   740 PWs)   bands (ev):
-
-    -1.9989  -1.9989   2.8892   2.8892
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     5.5631
-
-!    total energy              =     -22.66038617 Ry
-     Harris-Foulkes estimate   =     -22.66038617 Ry
-     estimated scf accuracy    <          1.5E-10 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       4.55997960 Ry
-     hartree contribution      =       1.34862008 Ry
-     xc contribution           =     -12.28106815 Ry
-     ewald contribution        =     -16.28791770 Ry
-
-     convergence has been achieved in   7 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-
-
-     Computing stress (Cartesian axis) and pressure
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    5.48
-   0.00003725   0.00000000   0.00000000          5.48      0.00      0.00
-   0.00000000   0.00003725   0.00000000          0.00      5.48      0.00
-   0.00000000   0.00000000   0.00003725          0.00      0.00      5.48
-
-     kinetic stress (kbar)   2078.03      0.00      0.00
-                                0.00   2078.03     -0.00
-                               -0.00     -0.00   2078.03
-
-     local   stress (kbar)    -77.59     -0.00     -0.00
-                               -0.00    -77.59     -0.00
-                               -0.00     -0.00    -77.59
-
-     nonloc. stress (kbar)   1383.14      0.00     -0.00
-                                0.00   1383.14      0.00
-                               -0.00      0.00   1383.14
-
-     hartree stress (kbar)    223.16      0.00      0.00
-                                0.00    223.16      0.00
-                                0.00      0.00    223.16
-
-     exc-cor stress (kbar)   2685.61      0.00     -0.00
-                                0.00   2685.61      0.00
-                               -0.00      0.00   2685.61
-
-     corecor stress (kbar)  -3591.69     -0.00     -0.00
-                               -0.00  -3591.69     -0.00
-                               -0.00     -0.00  -3591.69
-
-     ewald   stress (kbar)  -2695.17      0.00      0.00
-                                0.00  -2695.17      0.00
-                                0.00      0.00  -2695.17
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D3  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-
-
-     number of scf cycles    =   3
-     number of bfgs steps    =   2
-
-     enthalpy old            =     -22.6583647847 Ry
-     enthalpy new            =     -22.6603861674 Ry
-
-     CASE: enthalpy_new < enthalpy_old
-
-     new trust radius        =       0.0070469312 bohr
-     Message from routine volume:
-     axis vectors are left-handed
-     new conv_thr            =       0.0000000100 Ry
-
-     new unit-cell volume =    298.15998 a.u.^3 (    44.18275 Ang^3 )
-     density =      2.11110 g/cm^3
-
-CELL_PARAMETERS (angstrom)
-   2.805913322   2.805913322   0.000000000
-   2.805913322  -0.000000000   2.805913322
-  -0.000000000   2.805913322   2.805913322
-
-ATOMIC_POSITIONS (angstrom)
-Si      -0.000000000   0.000000000   0.000000000
-Si       1.402956661   1.402956661   1.402956661
-
-
-
-     Writing output data file aiida.save/
-     NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.04892, renormalised to    8.00000
-
-     total cpu time spent up to now is       15.1 secs
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is       15.3 secs
-
-     total energy              =     -22.66039405 Ry
-     Harris-Foulkes estimate   =     -22.68454703 Ry
-     estimated scf accuracy    <       0.00001240 Ry
-
-     iteration #  2     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.55E-07,  avg # of iterations =  3.7
-
-     total cpu time spent up to now is       15.5 secs
-
-     total energy              =     -22.66042369 Ry
-     Harris-Foulkes estimate   =     -22.66042658 Ry
-     estimated scf accuracy    <       0.00001098 Ry
-
-     iteration #  3     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.37E-07,  avg # of iterations =  1.0
-
-     total cpu time spent up to now is       15.7 secs
-
-     total energy              =     -22.66042241 Ry
-     Harris-Foulkes estimate   =     -22.66042386 Ry
-     estimated scf accuracy    <       0.00000338 Ry
-
-     iteration #  4     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  4.22E-08,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is       15.8 secs
-
-     total energy              =     -22.66042274 Ry
-     Harris-Foulkes estimate   =     -22.66042277 Ry
-     estimated scf accuracy    <       0.00000008 Ry
-
-     iteration #  5     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  9.53E-10,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is       16.1 secs
-
-     total energy              =     -22.66042276 Ry
-     Harris-Foulkes estimate   =     -22.66042276 Ry
-     estimated scf accuracy    <       0.00000001 Ry
-
-     iteration #  6     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.80E-10,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is       16.4 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
-
-    -5.8540   5.5033   5.5033   5.5033
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.3421-0.3421-0.3421 (   754 PWs)   bands (ev):
-
-    -3.7461  -1.0877   4.3635   4.3635
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-          k = 0.0000 0.0000-0.6842 (   740 PWs)   bands (ev):
-
-    -2.0405  -2.0405   2.8452   2.8452
-
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
-
-     highest occupied level (ev):     5.5033
-
-!    total energy              =     -22.66042276 Ry
-     Harris-Foulkes estimate   =     -22.66042276 Ry
-     estimated scf accuracy    <          1.8E-10 Ry
-
-     The total energy is the sum of the following terms:
-
-     one-electron contribution =       4.51408501 Ry
-     hartree contribution      =       1.35400337 Ry
-     xc contribution           =     -12.27386360 Ry
-     ewald contribution        =     -16.25464754 Ry
-
-     convergence has been achieved in   6 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-
-
-     Computing stress (Cartesian axis) and pressure
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.45
-   0.00000308   0.00000000  -0.00000000          0.45      0.00     -0.00
-   0.00000000   0.00000308  -0.00000000          0.00      0.45     -0.00
-   0.00000000  -0.00000000   0.00000308          0.00     -0.00      0.45
-
-     kinetic stress (kbar)   2060.18      0.00      0.00
-                               -0.00   2060.18     -0.00
-                                0.00     -0.00   2060.18
-
-     local   stress (kbar)    -82.81     -0.00     -0.00
-                               -0.00    -82.81     -0.00
-                               -0.00     -0.00    -82.81
-
-     nonloc. stress (kbar)   1373.01      0.00     -0.00
-                                0.00   1373.01     -0.00
-                               -0.00     -0.00   1373.01
-
-     hartree stress (kbar)    222.68      0.00      0.00
-                                0.00    222.68      0.00
-                                0.00      0.00    222.68
-
-     exc-cor stress (kbar)   2670.02      0.00      0.00
-                                0.00   2670.02     -0.00
-                                0.00     -0.00   2670.02
-
-     corecor stress (kbar)  -3569.41      0.00     -0.00
-                                0.00  -3569.41     -0.00
-                               -0.00     -0.00  -3569.41
-
-     ewald   stress (kbar)  -2673.22      0.00      0.00
-                                0.00  -2673.22      0.00
-                                0.00      0.00  -2673.22
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D3  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-
-     Message from routine volume:
-     axis vectors are left-handed
-
-     bfgs converged in   4 scf cycles and   3 bfgs steps
-     (criteria: energy <  1.0E-04 Ry, force <  1.0E-01Ry/Bohr, cell <  2.0E+00kbar)
-
-     End of BFGS Geometry Optimization
-
-     Final enthalpy =     -22.6604227606 Ry
-Begin final coordinates
-     new unit-cell volume =    298.15998 a.u.^3 (    44.18275 Ang^3 )
-     density =      2.11110 g/cm^3
-
-CELL_PARAMETERS (angstrom)
-   2.805913322   2.805913322   0.000000000
-   2.805913322  -0.000000000   2.805913322
-  -0.000000000   2.805913322   2.805913322
-
-ATOMIC_POSITIONS (angstrom)
-Si      -0.000000000   0.000000000   0.000000000
-Si       1.402956661   1.402956661   1.402956661
-End final coordinates
-
-
-
-     Writing output data file aiida.save/
-
-     A final scf calculation at the relaxed structure.
-     The G-vectors are recalculated for the final unit cell
-     Results may differ from those at the preceding step.
-
-     G-vector sticks info
-     --------------------
-     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
-     Sum         931     463    151                18763     6615    1139
-
-
-
-     bravais-lattice index     =            0
-     lattice parameter (alat)  =       7.2558  a.u.
-     unit-cell volume          =     298.1600 (a.u.)^3
-     number of atoms/cell      =            2
-     number of atomic types    =            1
-     number of electrons       =         8.00
-     number of Kohn-Sham states=            4
-     kinetic-energy cutoff     =      30.0000  Ry
-     charge density cutoff     =     240.0000  Ry
-     convergence threshold     =      1.0E-08
-     mixing beta               =       0.7000
-     number of iterations used =            8  plain     mixing
-     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
-
-     celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
-     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
-
-     crystal axes: (cart. coord. in units of alat)
-               a(1) = (   0.730785   0.730785   0.000000 )
-               a(2) = (   0.730785  -0.000000   0.730785 )
-               a(3) = (  -0.000000   0.730785   0.730785 )
-
-     reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  0.684196  0.684196 -0.684196 )
-               b(2) = (  0.684196 -0.684196  0.684196 )
-               b(3) = ( -0.684196  0.684196  0.684196 )
-
-
-     PseudoPot. # 1 for Si read from file:
-     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
-     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
-     Pseudo is Ultrasoft + core correction, Zval =  4.0
-     Generated using "atomic" code by A. Dal Corso v.5.1
-     Using radial grid of 1141 points,  6 beta functions with:
-                l(1) =   0
-                l(2) =   0
-                l(3) =   1
-                l(4) =   1
-                l(5) =   2
-                l(6) =   2
-     Q(r) pseudized with 0 coefficients
-
-
-     atomic species   valence    mass     pseudopotential
-        Si             4.00    28.08550     Si( 1.00)
-
-     48 Sym. Ops., with inversion, found (24 have fractional translation)
-
-
-                                    s                        frac. trans.
-
-      isym =  1     identity
-
- cryst.   s( 1) = (     1          0          0      )
-                  (     0          1          0      )
-                  (     0          0          1      )
-
- cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-      isym =  2     180 deg rotation - cart. axis [0,0,1]
-
- cryst.   s( 2) = (    -1          0          0      )
-                  (    -1          0          1      )
-                  (    -1          1          0      )
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym =  3     180 deg rotation - cart. axis [0,1,0]
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
  cryst.   s( 3) = (     0         -1          1      )
                   (     0         -1          0      )
@@ -1626,326 +1139,326 @@ End final coordinates
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  4     180 deg rotation - cart. axis [1,0,0]
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s( 4) = (     0          1         -1      )
-                  (     1          0         -1      )
-                  (     0          0         -1      )
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
  cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym =  5     180 deg rotation - cart. axis [1,1,0]
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
- cryst.   s( 5) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
- cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
 
 
-      isym =  6     180 deg rotation - cart. axis [1,-1,0]
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
- cryst.   s( 6) = (    -1          0          0      )    f =( -0.2500000 )
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
 
 
-      isym =  7      90 deg rotation - cart. axis [0,0,-1]
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
- cryst.   s( 7) = (     0          1         -1      )    f =( -0.2500000 )
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
 
 
-      isym =  8      90 deg rotation - cart. axis [0,0,1]
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
 
- cryst.   s( 8) = (     0         -1          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
- cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
 
 
-      isym =  9     180 deg rotation - cart. axis [1,0,1]
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
 
  cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
 
- cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 10     180 deg rotation - cart. axis [-1,0,1]
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
 
  cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
 
- cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 11      90 deg rotation - cart. axis [0,1,0]
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
 
- cryst.   s(11) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
- cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 12      90 deg rotation - cart. axis [0,-1,0]
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
 
- cryst.   s(12) = (     0          0          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
- cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 13     180 deg rotation - cart. axis [0,1,1]
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
 
- cryst.   s(13) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
- cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 14     180 deg rotation - cart. axis [0,1,-1]
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
 
- cryst.   s(14) = (     0         -1          0      )    f =( -0.2500000 )
-                  (    -1          0          0      )       ( -0.2500000 )
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 15      90 deg rotation - cart. axis [-1,0,0]
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
 
- cryst.   s(15) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
- cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 16      90 deg rotation - cart. axis [1,0,0]
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
 
- cryst.   s(16) = (     0          1          0      )    f =( -0.2500000 )
-                  (     0          1         -1      )       ( -0.2500000 )
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
 
- cryst.   s(17) = (     0          1          0      )
-                  (     0          0          1      )
+ cryst.   s(17) = (     0          0          1      )
                   (     1          0          0      )
+                  (     0          1          0      )
 
  cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 18     120 deg rotation - cart. axis [-1,1,1]
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
 
- cryst.   s(18) = (     0         -1          0      )
-                  (     1         -1          0      )
+ cryst.   s(18) = (     1         -1          0      )
                   (     0         -1          1      )
+                  (     0         -1          0      )
 
  cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 19     120 deg rotation - cart. axis [1,1,-1]
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
 
- cryst.   s(19) = (     1          0         -1      )
-                  (     0          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
 
  cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 20     120 deg rotation - cart. axis [1,-1,1]
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
 
- cryst.   s(20) = (    -1          0          1      )
-                  (    -1          1          0      )
-                  (    -1          0          0      )
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
 
  cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 21     120 deg rotation - cart. axis [1,1,1]
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
 
- cryst.   s(21) = (     0          0          1      )
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
                   (     1          0          0      )
-                  (     0          1          0      )
 
  cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 22     120 deg rotation - cart. axis [-1,1,-1]
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
 
- cryst.   s(22) = (     0          0         -1      )
-                  (     0          1         -1      )
-                  (     1          0         -1      )
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
 
  cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 23     120 deg rotation - cart. axis [1,-1,-1]
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
 
- cryst.   s(23) = (    -1          1          0      )
-                  (    -1          0          0      )
-                  (    -1          0          1      )
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 24     120 deg rotation - cart. axis [-1,-1,1]
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
 
- cryst.   s(24) = (     1         -1          0      )
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
                   (     0         -1          1      )
-                  (     0         -1          0      )
 
  cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 25     inversion
+      isym = 25     inversion                                    
 
  cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                   (     0         -1          0      )       ( -0.2500000 )
                   (     0          0         -1      )       ( -0.2500000 )
 
- cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
 
 
-      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(26) = (     1          0          0      )    f =( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
- cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
 
 
-      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
 
  cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
                   (     0          1          0      )       ( -0.2500000 )
                   (    -1          1          0      )       ( -0.2500000 )
 
- cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
 
 
-      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(28) = (     0         -1          1      )    f =( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
 
- cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
 
 
-      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
 
- cryst.   s(29) = (    -1          0          0      )
-                  (    -1          1          0      )
-                  (    -1          0          1      )
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
  cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
 
- cryst.   s(30) = (     1          0          0      )
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
                   (     0          0          1      )
-                  (     0          1          0      )
 
  cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
 
 
-      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
 
- cryst.   s(31) = (     0         -1          1      )
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
                   (     1         -1          0      )
-                  (     0         -1          0      )
 
  cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
 
- cryst.   s(32) = (     0          1         -1      )
-                  (     0          0         -1      )
-                  (     1          0         -1      )
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
 
  cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
 
 
-      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
 
  cryst.   s(33) = (     1         -1          0      )
                   (     0         -1          0      )
@@ -1956,7 +1469,7 @@ End final coordinates
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
 
  cryst.   s(34) = (     0          0          1      )
                   (     0          1          0      )
@@ -1967,66 +1480,66 @@ End final coordinates
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
 
- cryst.   s(35) = (    -1          1          0      )
-                  (    -1          0          1      )
-                  (    -1          0          0      )
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
 
  cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   (  1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
 
- cryst.   s(36) = (     0          0         -1      )
-                  (     1          0         -1      )
-                  (     0          1         -1      )
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
 
  cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
                   ( -1.0000000  0.0000000  0.0000000 )
 
 
-      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
 
- cryst.   s(37) = (     1          0         -1      )
-                  (     0          1         -1      )
-                  (     0          0         -1      )
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
 
  cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000 -1.0000000  0.0000000 )
 
 
-      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
 
- cryst.   s(38) = (     0          1          0      )
-                  (     1          0          0      )
+ cryst.   s(38) = (     1          0          0      )
                   (     0          0          1      )
+                  (     0          1          0      )
 
  cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
 
- cryst.   s(39) = (    -1          0          1      )
-                  (    -1          0          0      )
-                  (    -1          1          0      )
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
 
  cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000 -1.0000000 )
                   (  0.0000000  1.0000000  0.0000000 )
 
 
-      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
 
- cryst.   s(40) = (     0         -1          0      )
-                  (     0         -1          1      )
+ cryst.   s(40) = (     0         -1          1      )
                   (     1         -1          0      )
+                  (     0         -1          0      )
 
  cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                   (  0.0000000  0.0000000  1.0000000 )
@@ -2035,118 +1548,118 @@ End final coordinates
 
       isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
 
- cryst.   s(41) = (     0         -1          0      )    f =( -0.2500000 )
-                  (     0          0         -1      )       ( -0.2500000 )
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
 
- cryst.   s(42) = (     0          1          0      )    f =( -0.2500000 )
-                  (    -1          1          0      )       ( -0.2500000 )
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
 
- cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
-                  (     0          0          1      )       ( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
 
- cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
 
- cryst.   s(44) = (     1          0         -1      )    f =( -0.2500000 )
-                  (     1         -1          0      )       ( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
 
- cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3653923 )
-                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535963 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
 
- cryst.   s(45) = (     0          0         -1      )    f =( -0.2500000 )
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
                   (    -1          0          0      )       ( -0.2500000 )
-                  (     0         -1          0      )       ( -0.2500000 )
 
- cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1]
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
 
- cryst.   s(46) = (     0          0          1      )    f =( -0.2500000 )
-                  (     0         -1          1      )       ( -0.2500000 )
-                  (    -1          0          1      )       ( -0.2500000 )
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
 
- cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1]
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
 
- cryst.   s(47) = (     1         -1          0      )    f =( -0.2500000 )
-                  (     1          0          0      )       ( -0.2500000 )
-                  (     1          0         -1      )       ( -0.2500000 )
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
 
- cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653923 )
-                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535963 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535963 )
 
 
-      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1]
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
 
- cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
                   (     0          1         -1      )       ( -0.2500000 )
-                  (     0          1          0      )       ( -0.2500000 )
 
- cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3653923 )
-                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3653923 )
-                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3653923 )
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535963 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535963 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535963 )
 
 
    Cartesian axes
 
      site n.     atom                  positions (alat units)
-         1           Si  tau(   1) = (  -0.0000000   0.0000000   0.0000000  )
-         2           Si  tau(   2) = (   0.3653923   0.3653923   0.3653923  )
+         1           Si  tau(   1) = (  -0.0000000   0.0000000  -0.0000000  )
+         2           Si  tau(   2) = (   0.3535963   0.3535963   0.3535963  )
 
    Crystallographic axes
 
      site n.     atom                  positions (cryst. coord.)
-         1           Si  tau(   1) = ( -0.0000000  0.0000000  0.0000000  )
+         1           Si  tau(   1) = (  0.0000000 -0.0000000  0.0000000  )
          2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
 
      number of k points=     3
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (   0.3420980  -0.3420980  -0.3420980), wk =   1.0000000
-        k(    3) = (   0.0000000   0.0000000  -0.6841961), wk =   0.7500000
+        k(    2) = (  -0.3535105  -0.3535105   0.3535105), wk =   1.0000000
+        k(    3) = (  -0.7070210   0.0000000   0.0000000), wk =   0.7500000
 
                        cryst. coord.
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
-        k(    2) = (  -0.0000000   0.0000000  -0.5000000), wk =   1.0000000
-        k(    3) = (  -0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
 
-     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
+     Dense  grid:    18883 G-vectors     FFT dimensions: (  40,  40,  40)
 
-     Smooth grid:     6615 G-vectors     FFT dimensions: (  27,  27,  27)
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
 
      Dynamical RAM for                 wfc:       0.05 MB
 
@@ -2154,215 +1667,195 @@ End final coordinates
 
      Dynamical RAM for           str. fact:       0.29 MB
 
-     Dynamical RAM for           local pot:       0.13 MB
+     Dynamical RAM for           local pot:       0.14 MB
 
      Dynamical RAM for          nlocal pot:       0.45 MB
 
-     Dynamical RAM for                qrad:       2.87 MB
+     Dynamical RAM for                qrad:       2.49 MB
 
-     Dynamical RAM for          rho,v,vnew:       2.32 MB
+     Dynamical RAM for          rho,v,vnew:       2.33 MB
 
-     Dynamical RAM for               rhoin:       0.77 MB
+     Dynamical RAM for               rhoin:       0.78 MB
 
-     Dynamical RAM for            rho*nmix:       4.58 MB
+     Dynamical RAM for            rho*nmix:       4.61 MB
 
-     Dynamical RAM for           G-vectors:       1.12 MB
+     Dynamical RAM for           G-vectors:       1.13 MB
 
-     Dynamical RAM for          h,s,v(r/c):       0.01 MB
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
 
      Dynamical RAM for          <psi|beta>:       0.00 MB
 
-     Dynamical RAM for                 psi:       0.20 MB
+     Dynamical RAM for                 psi:       0.10 MB
 
-     Dynamical RAM for                hpsi:       0.20 MB
+     Dynamical RAM for                hpsi:       0.10 MB
 
-     Dynamical RAM for                spsi:       0.20 MB
+     Dynamical RAM for                spsi:       0.10 MB
 
      Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
 
-     Dynamical RAM for           addusdens:      53.82 MB
+     Dynamical RAM for           addusdens:      54.17 MB
 
-     Dynamical RAM for          addusforce:      54.55 MB
+     Dynamical RAM for          addusforce:      54.90 MB
 
-     Dynamical RAM for         addusstress:      57.55 MB
+     Dynamical RAM for         addusstress:      57.91 MB
 
-     Estimated static dynamical RAM per process >      15.76 MB
+     Estimated static dynamical RAM per process >      15.44 MB
 
-     Estimated max dynamical RAM per process >      73.31 MB
+     Estimated max dynamical RAM per process >      73.36 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
      Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is       19.6 secs
+     total cpu time spent up to now is        9.7 secs
 
      Self-consistent Calculation
 
      iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  6.7
+     ethr =  1.00E-06,  avg # of iterations = 10.7
 
-     total cpu time spent up to now is       20.0 secs
+     total cpu time spent up to now is        9.9 secs
 
-     total energy              =     -22.65665663 Ry
-     Harris-Foulkes estimate   =     -22.67915195 Ry
-     estimated scf accuracy    <       0.09533098 Ry
+     total energy              =     -22.65666536 Ry
+     estimated scf accuracy    <       0.09518777 Ry
 
      iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
      ethr =  1.19E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       20.2 secs
+     total cpu time spent up to now is       10.0 secs
 
-     total energy              =     -22.66007503 Ry
-     Harris-Foulkes estimate   =     -22.65998842 Ry
-     estimated scf accuracy    <       0.00431609 Ry
+     total energy              =     -22.66008115 Ry
+     estimated scf accuracy    <       0.00431305 Ry
 
      iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.40E-05,  avg # of iterations =  1.0
+     ethr =  5.39E-05,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       20.4 secs
+     total cpu time spent up to now is       10.2 secs
 
-     total energy              =     -22.66040993 Ry
-     Harris-Foulkes estimate   =     -22.66038026 Ry
-     estimated scf accuracy    <       0.00004577 Ry
+     total energy              =     -22.66041262 Ry
+     estimated scf accuracy    <       0.00004596 Ry
 
      iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.72E-07,  avg # of iterations =  3.7
+     ethr =  5.74E-07,  avg # of iterations =  4.3
 
-     total cpu time spent up to now is       20.6 secs
+     total cpu time spent up to now is       10.4 secs
 
-     total energy              =     -22.66052756 Ry
-     Harris-Foulkes estimate   =     -22.66053344 Ry
-     estimated scf accuracy    <       0.00001402 Ry
+     total energy              =     -22.66052807 Ry
+     estimated scf accuracy    <       0.00001257 Ry
 
      iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.75E-07,  avg # of iterations =  2.0
+     ethr =  1.57E-07,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       20.8 secs
-
-     total energy              =     -22.66052901 Ry
-     Harris-Foulkes estimate   =     -22.66052944 Ry
-     estimated scf accuracy    <       0.00000105 Ry
-
-     iteration #  6     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.31E-08,  avg # of iterations =  2.7
-
-     total cpu time spent up to now is       21.0 secs
+     total cpu time spent up to now is       10.5 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
 
-    -5.8539   5.5029   5.5029   5.5029
+    -5.8594   5.4902   5.4902   5.4902
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3421-0.3421-0.3421 (   832 PWs)   bands (ev):
+          k =-0.3535-0.3535 0.3535 (   832 PWs)   bands (ev):
 
-    -3.7461  -1.0878   4.3634   4.3634
+    -3.7542  -1.0955   4.3519   4.3519
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6842 (   806 PWs)   bands (ev):
+          k =-0.7070 0.0000 0.0000 (   806 PWs)   bands (ev):
 
-    -2.0405  -2.0405   2.8452   2.8452
+    -2.0499  -2.0499   2.8357   2.8357
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.5029
+     highest occupied level (ev):     5.4902
 
-!    total energy              =     -22.66052915 Ry
-     Harris-Foulkes estimate   =     -22.66052915 Ry
-     estimated scf accuracy    <          4.5E-09 Ry
+!    total energy              =     -22.66052957 Ry
+     estimated scf accuracy    <       0.00000047 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.50616409 Ry
+     hartree contribution      =       1.35505313 Ry
+     xc contribution           =     -12.27272170 Ry
+     ewald contribution        =     -16.24902510 Ry
 
-     one-electron contribution =       4.51399247 Ry
-     hartree contribution      =       1.35399092 Ry
-     xc contribution           =     -12.27386501 Ry
-     ewald contribution        =     -16.25464753 Ry
-
-     convergence has been achieved in   6 iterations
+     convergence has been achieved in   5 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
      The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The core correction contribution to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.68
-   0.00000460   0.00000000   0.00000000          0.68      0.00      0.00
-   0.00000000   0.00000460   0.00000000          0.00      0.68      0.00
-   0.00000000   0.00000000   0.00000460          0.00      0.00      0.68
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.16
+  -0.00000106   0.00000000   0.00000000           -0.16        0.00        0.00
+   0.00000000  -0.00000106   0.00000000            0.00       -0.16        0.00
+   0.00000000   0.00000000  -0.00000106            0.00        0.00       -0.16
 
-     kinetic stress (kbar)   2060.23      0.00      0.00
-                                0.00   2060.23      0.00
-                                0.00      0.00   2060.23
+     kinetic stress (kbar)   2057.30     -0.00      0.00
+                               -0.00   2057.30     -0.00
+                                0.00     -0.00   2057.30
 
-     local   stress (kbar)    -82.92     -0.00     -0.00
-                               -0.00    -82.92     -0.00
-                               -0.00     -0.00    -82.92
+     local   stress (kbar)    -83.82      0.00      0.00
+                                0.00    -83.82      0.00
+                                0.00      0.00    -83.82
 
-     nonloc. stress (kbar)   1373.23      0.00      0.00
-                                0.00   1373.23      0.00
-                                0.00      0.00   1373.23
+     nonloc. stress (kbar)   1371.48      0.00      0.00
+                                0.00   1371.48      0.00
+                                0.00      0.00   1371.48
 
-     hartree stress (kbar)    222.68      0.00     -0.00
-                                0.00    222.68     -0.00
-                               -0.00     -0.00    222.68
+     hartree stress (kbar)    222.62     -0.00     -0.00
+                               -0.00    222.62     -0.00
+                               -0.00     -0.00    222.62
 
-     exc-cor stress (kbar)   2669.98     -0.00     -0.00
-                               -0.00   2669.98      0.00
-                               -0.00      0.00   2669.98
+     exc-cor stress (kbar)   2667.34     -0.00     -0.00
+                               -0.00   2667.34     -0.00
+                               -0.00     -0.00   2667.34
 
-     corecor stress (kbar)  -3569.30      0.00     -0.00
-                                0.00  -3569.30     -0.00
-                               -0.00     -0.00  -3569.30
+     corecor stress (kbar)  -3565.55      0.00      0.00
+                                0.00  -3565.55      0.00
+                                0.00      0.00  -3565.55
 
-     ewald   stress (kbar)  -2673.22      0.00      0.00
-                                0.00  -2673.22      0.00
-                                0.00      0.00  -2673.22
+     ewald   stress (kbar)  -2669.52     -0.00     -0.00
+                               -0.00  -2669.52     -0.00
+                               -0.00     -0.00  -2669.52
 
      hubbard stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
-     london  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D3  stress (kbar)      0.00      0.00      0.00
+     DFT-D   stress (kbar)      0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
 
@@ -2380,65 +1873,73 @@ End final coordinates
 
 
 
-     Writing output data file aiida.save/
+     Writing output data file ./out/aiida.save/
 
-     init_run     :      2.36s CPU      2.41s WALL (       2 calls)
-     electrons    :      5.13s CPU      6.07s WALL (       5 calls)
-     update_pot   :      2.90s CPU      2.91s WALL (       3 calls)
-     forces       :      2.65s CPU      2.73s WALL (       5 calls)
-     stress       :      6.25s CPU      6.49s WALL (       5 calls)
+     init_run     :      2.75s CPU      3.00s WALL (       2 calls)
+     electrons    :      1.68s CPU      1.99s WALL (       3 calls)
+     update_pot   :      0.80s CPU      0.87s WALL (       1 calls)
+     forces       :      1.49s CPU      1.67s WALL (       3 calls)
+     stress       :      3.97s CPU      4.40s WALL (       3 calls)
 
      Called by init_run:
-     wfcinit      :      0.05s CPU      0.05s WALL (       2 calls)
+     wfcinit      :      0.03s CPU      0.03s WALL (       2 calls)
      wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
-     wfcinit:wfcr :      0.04s CPU      0.04s WALL (       6 calls)
-     potinit      :      0.30s CPU      0.30s WALL (       2 calls)
-     hinit0       :      1.89s CPU      1.91s WALL (       2 calls)
+     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       6 calls)
+     potinit      :      0.58s CPU      0.63s WALL (       2 calls)
+     hinit0       :      2.02s CPU      2.20s WALL (       2 calls)
 
      Called by electrons:
-     c_bands      :      0.74s CPU      0.76s WALL (      29 calls)
-     sum_band     :      1.91s CPU      2.35s WALL (      29 calls)
-     v_of_rho     :      1.07s CPU      1.10s WALL (      34 calls)
-     v_h          :      0.03s CPU      0.03s WALL (      34 calls)
-     v_xc         :      1.31s CPU      1.34s WALL (      44 calls)
-     newd         :      1.68s CPU      2.14s WALL (      34 calls)
-     mix_rho      :      0.06s CPU      0.06s WALL (      29 calls)
+     c_bands      :      0.31s CPU      0.34s WALL (      12 calls)
+     sum_band     :      0.59s CPU      0.67s WALL (      12 calls)
+     v_of_rho     :      0.40s CPU      0.49s WALL (      14 calls)
+     v_h          :      0.03s CPU      0.03s WALL (      14 calls)
+     v_xc         :      0.54s CPU      0.65s WALL (      20 calls)
+     newd         :      0.57s CPU      0.71s WALL (      14 calls)
+     mix_rho      :      0.03s CPU      0.04s WALL (      12 calls)
 
      Called by c_bands:
-     init_us_2    :      0.06s CPU      0.07s WALL (     210 calls)
-     cegterg      :      0.64s CPU      0.66s WALL (      87 calls)
+     init_us_2    :      0.02s CPU      0.03s WALL (      96 calls)
+     cegterg      :      0.27s CPU      0.29s WALL (      36 calls)
 
      Called by sum_band:
-     sum_band:bec :      0.00s CPU      0.00s WALL (      87 calls)
-     addusdens    :      1.45s CPU      1.89s WALL (      29 calls)
+     sum_band:wei :      0.00s CPU      0.00s WALL (      12 calls)
+     sum_band:loo :      0.04s CPU      0.04s WALL (      12 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      36 calls)
+     sum_band:ini :      0.01s CPU      0.01s WALL (      36 calls)
+     sum_band:cal :      0.01s CPU      0.01s WALL (      36 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      36 calls)
+     addusdens    :      0.50s CPU      0.57s WALL (      12 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (      12 calls)
+     addusd:dgemm :      0.20s CPU      0.24s WALL (      12 calls)
+     addusd:qvan2 :      0.21s CPU      0.23s WALL (      12 calls)
 
      Called by *egterg:
-     h_psi        :      0.58s CPU      0.59s WALL (     298 calls)
-     s_psi        :      0.04s CPU      0.04s WALL (     298 calls)
-     g_psi        :      0.00s CPU      0.00s WALL (     205 calls)
-     cdiaghg      :      0.01s CPU      0.01s WALL (     283 calls)
-     cegterg:over :      0.02s CPU      0.02s WALL (     205 calls)
-     cegterg:upda :      0.01s CPU      0.01s WALL (     205 calls)
-     cegterg:last :      0.01s CPU      0.01s WALL (     102 calls)
+     cdiaghg      :      0.01s CPU      0.01s WALL (     153 calls)
+     cegterg:over :      0.01s CPU      0.01s WALL (     123 calls)
+     cegterg:upda :      0.01s CPU      0.01s WALL (     123 calls)
+     cegterg:last :      0.01s CPU      0.01s WALL (     106 calls)
+     h_psi        :      0.22s CPU      0.24s WALL (     165 calls)
+     s_psi        :      0.03s CPU      0.03s WALL (     165 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     123 calls)
 
      Called by h_psi:
-     h_psi:pot    :      0.58s CPU      0.59s WALL (     298 calls)
-     h_psi:calbec :      0.07s CPU      0.07s WALL (     298 calls)
-     vloc_psi     :      0.46s CPU      0.47s WALL (     298 calls)
-     add_vuspsi   :      0.04s CPU      0.04s WALL (     298 calls)
+     h_psi:calbec :      0.03s CPU      0.03s WALL (     165 calls)
+     vloc_psi     :      0.16s CPU      0.17s WALL (     165 calls)
+     add_vuspsi   :      0.03s CPU      0.03s WALL (     165 calls)
 
      General routines
-     calbec       :      0.10s CPU      0.10s WALL (     460 calls)
-     fft          :      0.49s CPU      0.50s WALL (     565 calls)
-     ffts         :      0.02s CPU      0.02s WALL (      63 calls)
-     fftw         :      0.47s CPU      0.48s WALL (    2538 calls)
-     interpolate  :      0.04s CPU      0.04s WALL (      34 calls)
+     calbec       :      0.05s CPU      0.05s WALL (     246 calls)
+     fft          :      0.32s CPU      0.37s WALL (     253 calls)
+     ffts         :      0.00s CPU      0.01s WALL (      26 calls)
+     fftw         :      0.14s CPU      0.15s WALL (    1292 calls)
+     interpolate  :      0.02s CPU      0.02s WALL (      14 calls)
 
+     Parallel routines
 
-     PWSCF        :    20.15s CPU        21.66s WALL
+     PWSCF        :     11.22s CPU     12.50s WALL
 
 
-   This run was terminated on:  17:14: 3   4Mar2020
+   This run was terminated on:  13:16:33  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml
new file mode 100644
index 000000000..3d4fe2cc7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="13:16:33">This run was terminated on:  13:16:33  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.303598703940501e0 5.303598703940501e0</a1>
+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.503261904740564e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799352253710e0 2.651799352253710e0 2.651799352253710e0</atom>
+      </atomic_positions>
+      <cell>
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+        <a2>5.303598703940501e0 0.000000000000000e0 5.303598703940501e0</a2>
+        <a3>5.303598703940501e0 5.303598703940501e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026390599045e1</etot>
+      <eband>2.842977606581119e-1</eband>
+      <ehart>6.775677688756824e-1</ehart>
+      <vtxc>-3.325400129016437e0</vtxc>
+      <etxc>-6.136688451497973e0</etxc>
+      <ewald>-8.125498697596406e0</ewald>
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+    <forces rank="2" dims="3 2" order="F">
+      -3.807975393244063e-28 3.807975393244063e-28 -3.807975393244063e-28
+      3.807975393244063e-28 -3.807975393244063e-28 3.807975393244063e-28
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>2.625106942056724e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.500421216497e0">
+      <atomic_positions>
+        <atom name="Si" index="1">-7.616875205765991e-28 7.616875205765991e-28 -7.616875205765993e-28</atom>
+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-1.626303258728257e-19 5.304242451388643e0 5.304242451388643e0</a1>
+        <a2>5.304242451388643e0 -5.421010862427522e-20 5.304242451388643e0</a2>
+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
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+    <total_energy>
+      <etot>-1.133026479596300e1</etot>
+      <eband>2.834667877356635e-1</eband>
+      <ehart>6.771764062723602e-1</ehart>
+      <vtxc>-3.324800542247413e0</vtxc>
+      <etxc>-6.136178264784169e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
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+      -1.142253971910311e-27 3.807513239701036e-28 1.903756619850518e-27
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.358950167664496e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>0.000000000000000e0</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
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+        <atom name="Si" index="2">2.652121225977816e0 2.652121225977816e0 2.652121225977816e0</atom>
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+        <a3>5.304242451388643e0 5.304242451388643e0 0.000000000000000e0</a3>
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.499999999198301e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999198301e-1 -2.500000000267233e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.499999999198301e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999198301e-1 -2.500000000267233e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.499999999198301e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999198301e-1 -2.500000000267233e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.500000000267233e-1 -2.499999999198301e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000267233e-1 -2.499999999198301e-1 -2.500000000267233e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="40" nr2="40" nr3="40"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
+      <ngm>18883</ngm>
+      <ngms>6615</ngms>
+      <npwx>869</npwx>
+      <reciprocal_lattice>
+        <b1>-7.070209634302658e-1 7.070209634302658e-1 7.070209634302658e-1</b1>
+        <b2>7.070209634302658e-1 -7.070209634302658e-1 7.070209634302658e-1</b2>
+        <b3>7.070209634302658e-1 7.070209634302658e-1 -7.070209634302658e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.133026478623683e1</etot>
+      <eband>2.824413825022734e-1</eband>
+      <ehart>6.775265642479898e-1</ehart>
+      <vtxc>-3.325009533093459e0</vtxc>
+      <etxc>-6.136360848369366e0</etxc>
+      <ewald>-8.124512549422203e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.017616368636423e-1</fermi_energy>
+      <highestOccupiedLevel>2.017616368636423e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.153305103000834e-1 2.017615471255883e-1 2.017615620896688e-1 2.017616368636423e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535104817151329e-1 -3.535104817151329e-1 3.535104817151329e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.379657065227231e-1 -4.025761452618138e-2 1.599285857283844e-1 1.599285867869862e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.070209634302658e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -7.533105385695384e-2 -7.533105375285848e-2 1.042103685116979e-1 1.042103685529188e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      </forces>
+    <stress rank="2" dims="3 3" order="F">
+      -5.281001783944443e-7 1.058791184067875e-22 2.117582368135751e-22
+      1.058791184067875e-22 -5.281001783944444e-7 2.117582368135751e-22
+      2.646977960169688e-22 1.588186776101813e-22 -5.281001783944445e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.121373000000000e1</cpu>
+      <wall>1.250025296211243e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.679080999999998e0</cpu>
+      <wall>1.989597082138062e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="13:16:33"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_success/data-file.xml
deleted file mode 100644
index 18fbb702c..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_success/data-file.xml
+++ /dev/null
@@ -1,1077 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.3MaX"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.302407730558065E+000  5.302407730558065E+000  4.033232081646076E-017
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.302407730558065E+000 -2.238164457618603E-017  5.302407730558065E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--8.539513251610877E-017  5.302407730558065E+000  5.302407730558065E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.841960854955516E-001  6.841960854955516E-001 -6.841960854955516E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.841960854955516E-001 -6.841960854955516E-001  6.841960854955516E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.841960854955516E-001  6.841960854955516E-001  6.841960854955516E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
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-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
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-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="-5.538972948043926E-050 0.000000000000000E+000 6.878587131068584E-033" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.651203865279032E+000 2.651203865279032E+000 2.651203865279032E+000" if_pos="1 1 1"/>
-  </IONS>
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-        48
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-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
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-         1          0          0
-         0          1          0
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
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-         1          2
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-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
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-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.6>
-    <SYMM.7>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
-    <SYMM.8>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.11>
-    <SYMM.12>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.12>
-    <SYMM.13>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.13>
-    <SYMM.14>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.14>
-    <SYMM.15>
-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.15>
-    <SYMM.16>
-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
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-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
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-         0          1          0
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-         1          2
-      </EQUIVALENT_IONS>
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-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
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- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
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-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
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-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
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-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
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-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
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-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
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-         1          2
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-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
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-         1          2
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-      <INFO NAME="inversion" T_REV="0"/>
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-        -1          0          0
-         0         -1          0
-         0          0         -1
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--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-      <ROTATION type="integer" size="9" columns="3">
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--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
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-         2          1
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-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
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-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
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-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
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-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
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-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
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-         1          2
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-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
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-         1          2
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-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <CHARGED_PLATE type="logical" size="1">
-F
-    </CHARGED_PLATE>
-    <GATE_POS type="real" size="1">
- 5.000000000000000E-001
-    </GATE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18763
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6615
-    </SMOOTH_GVECT_NUMBER>
-    <G-VECTORS iotk_link="./gvectors.dat">
-      <!--This is a link to the file indicated in the iotk_link attribute-->
-    </G-VECTORS>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.420980427477757E-001 -3.420980427477757E-001 -3.420980427477757E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.841960854955514E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.022269043901129E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 3.420980427477757E-001 -3.420980427477757E-001 -3.420980427477757E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.000000000000000E+000
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000 -6.841960854955514E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-      </NUMBER_OF_GK-VECTORS>
-      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </GK-VECTORS>
-      <WFC iotk_link="./K00001/evc.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </WFC>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       832
-      </NUMBER_OF_GK-VECTORS>
-      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </GK-VECTORS>
-      <WFC iotk_link="./K00002/evc.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </WFC>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       806
-      </NUMBER_OF_GK-VECTORS>
-      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </GK-VECTORS>
-      <WFC iotk_link="./K00003/evc.dat">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </WFC>
-    </K-POINT.3>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in
index bdd8e6d98..40a31e987 100644
--- a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in
+++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in
@@ -17,16 +17,16 @@
 &IONS
 /
 &CELL
-  press = 10
+  press =   1.0000000000d-04
 /
 ATOMIC_SPECIES
-Si     28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
+Si     28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF
 ATOMIC_POSITIONS angstrom
-Si           0.0000000000       0.0000000000       0.0000000000
-Si           1.3575000000       1.3575000000       1.3575000000
+Si          -0.0000000000      -0.0000000000      -0.0000000000
+Si           1.4029824578       1.4029824578       1.4029824578
 K_POINTS automatic
 2 2 2 0 0 0
 CELL_PARAMETERS angstrom
-      2.7150000000       2.7150000000       0.0000000000
-      2.7150000000       0.0000000000       2.7150000000
-      0.0000000000       2.7150000000       2.7150000000
+      0.0000000000       2.8059649154       2.8059649154
+      2.8059649154       0.0000000000       2.8059649154
+      2.8059649154       2.8059649154       0.0000000000
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out
index d58a1f080..271b57d41 100644
--- a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out
+++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out
@@ -1,292 +1,1945 @@
 
-     Program PWSCF v.6.3MaX starts on  4Mar2020 at 14:38:24
+     Program PWSCF v.6.6 starts on 10Feb2023 at 14:16:27 
 
      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
-          URL http://www.quantum-espresso.org",
+          URL http://www.quantum-espresso.org", 
      in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote
 
---- OUTPUT REMOVED ---
+     Parallel version (MPI), running on     1 processors
 
-     Writing output data file aiida.save/
+     MPI processes distributed on     1 nodes
+     Fft bands division:     nmany     =       1
+     Reading input from aiida.in
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  3
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         931     463    151                18763     6615    1139
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.4989  a.u.
+     unit-cell volume          =     298.1764 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     nstep                     =           50
+
+
+     celldm(1)=   7.498875  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.000000   0.707107   0.707107 )  
+               a(2) = (   0.707107   0.000000   0.707107 )  
+               a(3) = (   0.707107   0.707107   0.000000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.707107  0.707107  0.707107 )  
+               b(2) = (  0.707107 -0.707107  0.707107 )  
+               b(3) = (  0.707107  0.707107 -0.707107 )  
+
+
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients 
+
+
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08500     Si( 1.00)
+
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+                                    s                        frac. trans.
+
+      isym =  1     identity                                     
+
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (  -0.0000000  -0.0000000  -0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
+
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
+
+     Dynamical RAM for           str. fact:       0.29 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.45 MB
+
+     Dynamical RAM for                qrad:       2.49 MB
+
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
+
+     Dynamical RAM for               rhoin:       0.77 MB
+
+     Dynamical RAM for            rho*nmix:       4.58 MB
+
+     Dynamical RAM for           G-vectors:       1.12 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.10 MB
+
+     Dynamical RAM for                hpsi:       0.10 MB
+
+     Dynamical RAM for                spsi:       0.10 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
+
+     Dynamical RAM for           addusdens:      53.82 MB
+
+     Dynamical RAM for          addusforce:      54.55 MB
+
+     Dynamical RAM for         addusstress:      57.55 MB
+
+     Estimated static dynamical RAM per process >      15.25 MB
+
+     Estimated max dynamical RAM per process >      72.79 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        2.2 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.4 secs
+
+     total energy              =     -22.65433890 Ry
+     estimated scf accuracy    <       0.08447139 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.06E-03,  avg # of iterations =  1.3
+
+     total cpu time spent up to now is        2.6 secs
+
+     total energy              =     -22.65897564 Ry
+     estimated scf accuracy    <       0.00567878 Ry
+
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.10E-05,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =     -22.66043782 Ry
+     estimated scf accuracy    <       0.00016485 Ry
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.06E-06,  avg # of iterations =  3.7
+
+     total cpu time spent up to now is        3.0 secs
+
+     total energy              =     -22.66051608 Ry
+     estimated scf accuracy    <       0.00008389 Ry
+
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.05E-06,  avg # of iterations =  1.7
+
+     total cpu time spent up to now is        3.2 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
+
+    -5.8528   5.5040   5.5040   5.5040
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.3536-0.3536 0.3536 (   832 PWs)   bands (ev):
+
+    -3.7449  -1.0869   4.3644   4.3644
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.7071 0.0000 0.0000 (   806 PWs)   bands (ev):
+
+    -2.0394  -2.0394   2.8461   2.8461
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+     highest occupied level (ev):     5.5040
+
+!    total energy              =     -22.66052729 Ry
+     estimated scf accuracy    <       0.00000025 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       4.51333128 Ry
+     hartree contribution      =       1.35459178 Ry
+     xc contribution           =     -12.27410163 Ry
+     ewald contribution        =     -16.25434872 Ry
+
+     convergence has been achieved in   5 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The Hubbard contrib.    to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The SCF correction term to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+
+     Total force =     0.000000     Total SCF correction =     0.000000
+
+
+     Computing stress (Cartesian axis) and pressure
+
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        1.21
+   0.00000825  -0.00000000  -0.00000000            1.21       -0.00       -0.00
+  -0.00000000   0.00000825   0.00000000           -0.00        1.21        0.00
+   0.00000000   0.00000000   0.00000825            0.00        0.00        1.21
+
+     kinetic stress (kbar)   2060.21      0.00      0.00
+                                0.00   2060.21      0.00
+                                0.00      0.00   2060.21
+
+     local   stress (kbar)    -83.08      0.00      0.00
+                                0.00    -83.08      0.00
+                                0.00      0.00    -83.08
+
+     nonloc. stress (kbar)   1373.68      0.00      0.00
+                                0.00   1373.68      0.00
+                                0.00      0.00   1373.68
+
+     hartree stress (kbar)    222.76      0.00      0.00
+                                0.00    222.76     -0.00
+                                0.00     -0.00    222.76
+
+     exc-cor stress (kbar)   2669.82     -0.00     -0.00
+                               -0.00   2669.82     -0.00
+                               -0.00     -0.00   2669.82
+
+     corecor stress (kbar)  -3569.16      0.00      0.00
+                                0.00  -3569.16      0.00
+                                0.00      0.00  -3569.16
+
+     ewald   stress (kbar)  -2673.02     -0.00     -0.00
+                               -0.00  -2673.02     -0.00
+                               -0.00     -0.00  -2673.02
+
+     hubbard stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     DFT-D   stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     XDM     stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     dft-nl  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     TS-vdW  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+
+
+     BFGS Geometry Optimization
+
+     number of scf cycles    =   1
+     number of bfgs steps    =   0
+
+     enthalpy new            =     -22.6605270918 Ry
+
+     new trust radius        =       0.0007120770 bohr
+     new conv_thr            =       0.0000010000 Ry
+
+     new unit-cell volume =    298.36090 a.u.^3 (    44.21252 Ang^3 )
+     density =      2.10964 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+  -0.000000000   2.806543468   2.806543468
+   2.806543468   0.000000000   2.806543468
+   2.806543468   2.806543468   0.000000000
+
+ATOMIC_POSITIONS (angstrom)
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.4032717339        1.4032717339        1.4032717339
+
+
+
+     Writing output data file ./out/aiida.save/
      NEW-OLD atomic charge density approx. for the potential
-     extrapolated charge    8.03700, renormalised to    8.00000
+     extrapolated charge    8.00495, renormalised to    8.00000
+
+     total cpu time spent up to now is        6.7 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-06,  avg # of iterations =  2.0
+
+     Threshold (ethr) on eigenvalues was too large:
+     Diagonalizing with lowered threshold
+
+     Davidson diagonalization with overlap
+     ethr =  3.76E-09,  avg # of iterations =  7.3
+
+     total cpu time spent up to now is        6.9 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
+
+    -5.8550   5.4987   5.4987   5.4987
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.3535-0.3535 0.3535 (   832 PWs)   bands (ev):
+
+    -3.7481  -1.0907   4.3593   4.3593
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.7070 0.0000 0.0000 (   806 PWs)   bands (ev):
+
+    -2.0433  -2.0433   2.8415   2.8415
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+     highest occupied level (ev):     5.4987
+
+!    total energy              =     -22.66052935 Ry
+     estimated scf accuracy    <       0.00000043 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       4.50936907 Ry
+     hartree contribution      =       1.35371348 Ry
+     xc contribution           =     -12.27261391 Ry
+     ewald contribution        =     -16.25099799 Ry
+
+     convergence has been achieved in   1 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The Hubbard contrib.    to forces
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     The SCF correction term to forces
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+
+     Total force =     0.000000     Total SCF correction =     0.000000
+
+
+     Computing stress (Cartesian axis) and pressure
+
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.39
+  -0.00000262  -0.00000000  -0.00000000           -0.39       -0.00       -0.00
+   0.00000000  -0.00000262  -0.00000000            0.00       -0.39       -0.00
+  -0.00000000  -0.00000000  -0.00000262           -0.00       -0.00       -0.39
+
+     kinetic stress (kbar)   2057.92      0.00     -0.00
+                                0.00   2057.92     -0.00
+                               -0.00      0.00   2057.92
+
+     local   stress (kbar)    -83.31      0.00      0.00
+                                0.00    -83.31      0.00
+                                0.00      0.00    -83.31
+
+     nonloc. stress (kbar)   1371.83      0.00      0.00
+                                0.00   1371.83      0.00
+                                0.00      0.00   1371.83
+
+     hartree stress (kbar)    222.48     -0.00     -0.00
+                               -0.00    222.48     -0.00
+                               -0.00     -0.00    222.48
+
+     exc-cor stress (kbar)   2668.31     -0.00     -0.00
+                               -0.00   2668.31     -0.00
+                               -0.00     -0.00   2668.31
+
+     corecor stress (kbar)  -3566.79      0.00      0.00
+                                0.00  -3566.79      0.00
+                                0.00      0.00  -3566.79
+
+     ewald   stress (kbar)  -2670.82     -0.00     -0.00
+                               -0.00  -2670.82     -0.00
+                               -0.00     -0.00  -2670.82
+
+     hubbard stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     DFT-D   stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     XDM     stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     dft-nl  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     TS-vdW  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+
+
+     bfgs converged in   2 scf cycles and   1 bfgs steps
+     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)
+
+     End of BFGS Geometry Optimization
+
+     Final enthalpy =     -22.6605291460 Ry
+
+     File ./out/aiida.bfgs deleted, as requested
+Begin final coordinates
+     new unit-cell volume =    298.36090 a.u.^3 (    44.21252 Ang^3 )
+     density =      2.10964 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+  -0.000000000   2.806543468   2.806543468
+   2.806543468   0.000000000   2.806543468
+   2.806543468   2.806543468   0.000000000
+
+ATOMIC_POSITIONS (angstrom)
+Si            0.0000000000        0.0000000000        0.0000000000
+Si            1.4032717339        1.4032717339        1.4032717339
+End final coordinates
+
+
+
+     Writing output data file ./out/aiida.save/
+
+     Final scf calculation at the relaxed structure.
+     The G-vectors are recalculated for the final unit cell
+     Results may differ from those at the preceding step.
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         931     463    151                18763     6615    1139
+
+
 
-     total cpu time spent up to now is       13.3 secs
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.4989  a.u.
+     unit-cell volume          =     298.3609 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
 
-     Self-consistent Calculation
+     celldm(1)=   7.498875  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
 
-     iteration #  1     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  2.0
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (  -0.000000   0.707253   0.707253 )  
+               a(2) = (   0.707253   0.000000   0.707253 )  
+               a(3) = (   0.707253   0.707253   0.000000 )  
 
-     Threshold (ethr) on eigenvalues was too large:
-     Diagonalizing with lowered threshold
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.706961  0.706961  0.706961 )  
+               b(2) = (  0.706961 -0.706961  0.706961 )  
+               b(3) = (  0.706961  0.706961 -0.706961 )  
 
-     Davidson diagonalization with overlap
-     ethr =  8.77E-08,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       13.5 secs
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients 
 
-     total energy              =     -22.66027943 Ry
-     Harris-Foulkes estimate   =     -22.67871680 Ry
-     estimated scf accuracy    <       0.00000700 Ry
 
-     iteration #  2     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  8.75E-08,  avg # of iterations =  3.3
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08500     Si( 1.00)
 
-     total cpu time spent up to now is       13.7 secs
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
 
-     total energy              =     -22.66029591 Ry
-     Harris-Foulkes estimate   =     -22.66029757 Ry
-     estimated scf accuracy    <       0.00000624 Ry
 
-     iteration #  3     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  7.80E-08,  avg # of iterations =  1.0
+                                    s                        frac. trans.
 
-     total cpu time spent up to now is       13.8 secs
+      isym =  1     identity                                     
 
-     total energy              =     -22.66029518 Ry
-     Harris-Foulkes estimate   =     -22.66029603 Ry
-     estimated scf accuracy    <       0.00000196 Ry
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
 
-     iteration #  4     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.45E-08,  avg # of iterations =  2.0
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
 
-     total cpu time spent up to now is       14.0 secs
 
-     total energy              =     -22.66029539 Ry
-     Harris-Foulkes estimate   =     -22.66029542 Ry
-     estimated scf accuracy    <       0.00000006 Ry
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
 
-     iteration #  5     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  7.34E-10,  avg # of iterations =  2.3
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
 
-     total cpu time spent up to now is       14.2 secs
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
 
-     End of self-consistent calculation
 
-          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
 
-    -5.8148   5.6191   5.6191   5.6191
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
 
-          k = 0.3435-0.3435-0.3435 (   754 PWs)   bands (ev):
 
-    -3.6789  -1.0226   4.4685   4.4685
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
 
-          k = 0.0000 0.0000-0.6869 (   740 PWs)   bands (ev):
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
 
-    -1.9601  -1.9601   2.9304   2.9304
 
-     occupation numbers
-     1.0000   1.0000   1.0000   1.0000
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
 
-     highest occupied level (ev):     5.6191
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
 
-!    total energy              =     -22.66029541 Ry
-     Harris-Foulkes estimate   =     -22.66029541 Ry
-     estimated scf accuracy    <          3.1E-10 Ry
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
 
-     The total energy is the sum of the following terms:
 
-     one-electron contribution =       4.60300797 Ry
-     hartree contribution      =       1.34362169 Ry
-     xc contribution           =     -12.28784551 Ry
-     ewald contribution        =     -16.31907956 Ry
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
 
-     convergence has been achieved in   5 iterations
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
 
-     Forces acting on atoms (cartesian axes, Ry/au):
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
 
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
-     The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The ionic contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
 
-     Total force =     0.000000     Total SCF correction =     0.000000
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
 
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
 
-     Computing stress (Cartesian axis) and pressure
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   10.31
-   0.00007012   0.00000000   0.00000000         10.31      0.00      0.00
-   0.00000000   0.00007012   0.00000000          0.00     10.31      0.00
-   0.00000000   0.00000000   0.00007012          0.00      0.00     10.31
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
 
---- OUTPUT REMOVED ---
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3536263 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3536263 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3536263 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3536263 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3536263 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3536263   0.3536263   0.3536263  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3534805  -0.3534805   0.3534805), wk =   1.0000000
+        k(    3) = (  -0.7069610   0.0000000   0.0000000), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    18763 G-vectors     FFT dimensions: (  40,  40,  40)
+
+     Smooth grid:     6615 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.20 MB
+
+     Dynamical RAM for           str. fact:       0.29 MB
+
+     Dynamical RAM for           local pot:       0.14 MB
+
+     Dynamical RAM for          nlocal pot:       0.45 MB
+
+     Dynamical RAM for                qrad:       2.49 MB
+
+     Dynamical RAM for          rho,v,vnew:       2.32 MB
+
+     Dynamical RAM for               rhoin:       0.77 MB
+
+     Dynamical RAM for            rho*nmix:       4.58 MB
+
+     Dynamical RAM for           G-vectors:       1.12 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.10 MB
+
+     Dynamical RAM for                hpsi:       0.10 MB
+
+     Dynamical RAM for                spsi:       0.10 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.20 MB
+
+     Dynamical RAM for           addusdens:      53.82 MB
+
+     Dynamical RAM for          addusforce:      54.55 MB
+
+     Dynamical RAM for         addusstress:      57.55 MB
+
+     Estimated static dynamical RAM per process >      15.39 MB
+
+     Estimated max dynamical RAM per process >      72.94 MB
 
      Initial potential from superposition of free atoms
 
      starting charge    7.99888, renormalised to    8.00000
      Starting wfcs are    8 randomized atomic wfcs
 
-     total cpu time spent up to now is       17.7 secs
+     total cpu time spent up to now is       10.4 secs
 
      Self-consistent Calculation
 
      iteration #  1     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations =  6.7
+     ethr =  1.00E-06,  avg # of iterations = 10.7
 
-     total cpu time spent up to now is       17.9 secs
+     total cpu time spent up to now is       10.7 secs
 
-     total energy              =     -22.65637530 Ry
-     Harris-Foulkes estimate   =     -22.67970821 Ry
-     estimated scf accuracy    <       0.09700014 Ry
+     total energy              =     -22.65666079 Ry
+     estimated scf accuracy    <       0.09523887 Ry
 
      iteration #  2     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.21E-03,  avg # of iterations =  1.0
+     ethr =  1.19E-03,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       18.1 secs
+     total cpu time spent up to now is       10.8 secs
 
-     total energy              =     -22.65992387 Ry
-     Harris-Foulkes estimate   =     -22.65983894 Ry
-     estimated scf accuracy    <       0.00432327 Ry
+     total energy              =     -22.66008060 Ry
+     estimated scf accuracy    <       0.00431322 Ry
 
      iteration #  3     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.40E-05,  avg # of iterations =  1.0
+     ethr =  5.39E-05,  avg # of iterations =  1.0
 
-     total cpu time spent up to now is       18.2 secs
+     total cpu time spent up to now is       11.0 secs
 
-     total energy              =     -22.66027125 Ry
-     Harris-Foulkes estimate   =     -22.66024059 Ry
-     estimated scf accuracy    <       0.00004701 Ry
+     total energy              =     -22.66041245 Ry
+     estimated scf accuracy    <       0.00004600 Ry
 
      iteration #  4     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  5.88E-07,  avg # of iterations =  3.7
+     ethr =  5.75E-07,  avg # of iterations =  4.3
 
-     total cpu time spent up to now is       18.4 secs
+     total cpu time spent up to now is       11.2 secs
 
-     total energy              =     -22.66039403 Ry
-     Harris-Foulkes estimate   =     -22.66040028 Ry
-     estimated scf accuracy    <       0.00001484 Ry
+     total energy              =     -22.66052805 Ry
+     estimated scf accuracy    <       0.00001259 Ry
 
      iteration #  5     ecut=    30.00 Ry     beta= 0.70
      Davidson diagonalization with overlap
-     ethr =  1.86E-07,  avg # of iterations =  2.0
-
-     total cpu time spent up to now is       18.6 secs
-
-     total energy              =     -22.66039556 Ry
-     Harris-Foulkes estimate   =     -22.66039603 Ry
-     estimated scf accuracy    <       0.00000115 Ry
-
-     iteration #  6     ecut=    30.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.44E-08,  avg # of iterations =  2.7
+     ethr =  1.57E-07,  avg # of iterations =  2.0
 
-     total cpu time spent up to now is       18.8 secs
+     total cpu time spent up to now is       11.4 secs
 
      End of self-consistent calculation
 
           k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):
 
-    -5.8148   5.6186   5.6186   5.6186
+    -5.8583   5.4937   5.4937   5.4937
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.3435-0.3435-0.3435 (   832 PWs)   bands (ev):
+          k =-0.3535-0.3535 0.3535 (   832 PWs)   bands (ev):
 
-    -3.6788  -1.0227   4.4684   4.4684
+    -3.7522  -1.0935   4.3551   4.3551
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-          k = 0.0000 0.0000-0.6869 (   790 PWs)   bands (ev):
+          k =-0.7070 0.0000 0.0000 (   806 PWs)   bands (ev):
 
-    -1.9600  -1.9600   2.9304   2.9304
+    -2.0474  -2.0474   2.8383   2.8383
 
-     occupation numbers
+     occupation numbers 
      1.0000   1.0000   1.0000   1.0000
 
-     highest occupied level (ev):     5.6186
+     highest occupied level (ev):     5.4937
 
-!    total energy              =     -22.66039571 Ry
-     Harris-Foulkes estimate   =     -22.66039571 Ry
-     estimated scf accuracy    <          5.5E-09 Ry
+!    total energy              =     -22.66052956 Ry
+     estimated scf accuracy    <       0.00000047 Ry
 
      The total energy is the sum of the following terms:
+     one-electron contribution =       4.50888348 Ry
+     hartree contribution      =       1.35473358 Ry
+     xc contribution           =     -12.27314863 Ry
+     ewald contribution        =     -16.25099799 Ry
 
-     one-electron contribution =       4.60293329 Ry
-     hartree contribution      =       1.34359456 Ry
-     xc contribution           =     -12.28784400 Ry
-     ewald contribution        =     -16.31907955 Ry
-
-     convergence has been achieved in   6 iterations
+     convergence has been achieved in   5 iterations
 
      Forces acting on atoms (cartesian axes, Ry/au):
 
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
      The ionic contribution  to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The local contribution  to forces
      atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      The core correction contribution to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The Hubbard contrib.    to forces
      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
      The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
+     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
+     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
 
      Total force =     0.000000     Total SCF correction =     0.000000
 
 
      Computing stress (Cartesian axis) and pressure
 
-          total   stress  (Ry/bohr**3)                   (kbar)     P=   10.31
-   0.00007012  -0.00000000  -0.00000000         10.31     -0.00     -0.00
-  -0.00000000   0.00007012  -0.00000000         -0.00     10.31     -0.00
-  -0.00000000  -0.00000000   0.00007012         -0.00     -0.00     10.31
-
---- OUTPUT REMOVED ---
-
-
-     Writing output data file aiida.save/
-
-
---- OUTPUT REMOVED ---
+          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.14
+   0.00000094  -0.00000000   0.00000000            0.14       -0.00        0.00
+  -0.00000000   0.00000094   0.00000000           -0.00        0.14        0.00
+   0.00000000   0.00000000   0.00000094            0.00        0.00        0.14
+
+     kinetic stress (kbar)   2058.35      0.00      0.00
+                                0.00   2058.35      0.00
+                                0.00      0.00   2058.35
+
+     local   stress (kbar)    -83.52      0.00      0.00
+                                0.00    -83.52      0.00
+                                0.00      0.00    -83.52
+
+     nonloc. stress (kbar)   1372.08      0.00      0.00
+                                0.00   1372.08      0.00
+                                0.00      0.00   1372.08
+
+     hartree stress (kbar)    222.65     -0.00     -0.00
+                               -0.00    222.65      0.00
+                               -0.00      0.00    222.65
+
+     exc-cor stress (kbar)   2668.26     -0.00     -0.00
+                               -0.00   2668.26     -0.00
+                               -0.00     -0.00   2668.26
+
+     corecor stress (kbar)  -3566.86      0.00      0.00
+                                0.00  -3566.86      0.00
+                                0.00      0.00  -3566.86
+
+     ewald   stress (kbar)  -2670.82     -0.00     -0.00
+                               -0.00  -2670.82     -0.00
+                               -0.00     -0.00  -2670.82
+
+     hubbard stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     DFT-D   stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     XDM     stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     dft-nl  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+     TS-vdW  stress (kbar)      0.00      0.00      0.00
+                                0.00      0.00      0.00
+                                0.00      0.00      0.00
+
+
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      2.83s CPU      3.09s WALL (       2 calls)
+     electrons    :      1.88s CPU      2.23s WALL (       3 calls)
+     update_pot   :      0.81s CPU      0.88s WALL (       1 calls)
+     forces       :      1.71s CPU      1.92s WALL (       3 calls)
+     stress       :      4.67s CPU      5.20s WALL (       3 calls)
+
+     Called by init_run:
+     wfcinit      :      0.03s CPU      0.04s WALL (       2 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       6 calls)
+     wfcinit:wfcr :      0.02s CPU      0.03s WALL (       6 calls)
+     potinit      :      0.67s CPU      0.73s WALL (       2 calls)
+     hinit0       :      1.97s CPU      2.14s WALL (       2 calls)
+
+     Called by electrons:
+     c_bands      :      0.34s CPU      0.37s WALL (      12 calls)
+     sum_band     :      0.60s CPU      0.75s WALL (      12 calls)
+     v_of_rho     :      0.50s CPU      0.58s WALL (      14 calls)
+     v_h          :      0.03s CPU      0.03s WALL (      14 calls)
+     v_xc         :      0.69s CPU      0.79s WALL (      20 calls)
+     newd         :      0.69s CPU      0.82s WALL (      14 calls)
+     mix_rho      :      0.03s CPU      0.04s WALL (      12 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.02s CPU      0.03s WALL (      96 calls)
+     cegterg      :      0.29s CPU      0.31s WALL (      36 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (      12 calls)
+     sum_band:loo :      0.04s CPU      0.05s WALL (      12 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      36 calls)
+     sum_band:ini :      0.01s CPU      0.01s WALL (      36 calls)
+     sum_band:cal :      0.01s CPU      0.01s WALL (      36 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      36 calls)
+     addusdens    :      0.50s CPU      0.64s WALL (      12 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (      12 calls)
+     addusd:dgemm :      0.17s CPU      0.26s WALL (      12 calls)
+     addusd:qvan2 :      0.24s CPU      0.26s WALL (      12 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.01s CPU      0.01s WALL (     149 calls)
+     cegterg:over :      0.01s CPU      0.01s WALL (     119 calls)
+     cegterg:upda :      0.01s CPU      0.01s WALL (     119 calls)
+     cegterg:last :      0.01s CPU      0.01s WALL (     103 calls)
+     h_psi        :      0.24s CPU      0.27s WALL (     161 calls)
+     s_psi        :      0.03s CPU      0.03s WALL (     161 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     119 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.04s CPU      0.04s WALL (     161 calls)
+     vloc_psi     :      0.17s CPU      0.19s WALL (     161 calls)
+     add_vuspsi   :      0.03s CPU      0.03s WALL (     161 calls)
+
+     General routines
+     calbec       :      0.05s CPU      0.06s WALL (     242 calls)
+     fft          :      0.39s CPU      0.43s WALL (     253 calls)
+     ffts         :      0.00s CPU      0.01s WALL (      26 calls)
+     fftw         :      0.15s CPU      0.17s WALL (    1268 calls)
+     interpolate  :      0.02s CPU      0.02s WALL (      14 calls)
+
+     Parallel routines
+
+     PWSCF        :     12.42s CPU     13.90s WALL
+
+
+   This run was terminated on:  14:16:41  10Feb2023            
 
 =------------------------------------------------------------------------------=
    JOB DONE.
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml
new file mode 100644
index 000000000..c69cd55c8
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="14:16:41">This run was terminated on:  14:16:41  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>1.000000000000000e-4</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.511585139737327e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026364725698e1</etot>
+      <eband>2.856094738813107e-1</eband>
+      <ehart>6.772958896289413e-1</ehart>
+      <vtxc>-3.325857334136229e0</vtxc>
+      <etxc>-6.137050817065877e0</etxc>
+      <ewald>-8.127174362289974e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </step>
+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>4.283589892222034e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651799255465156e0 2.651799255465156e0 2.651799255465156e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-4.336808689942017e-19 5.303598510552289e0 5.303598510552289e0</a1>
+        <a2>5.303598510552289e0 0.000000000000000e0 5.303598510552289e0</a2>
+        <a3>5.303598510552289e0 5.303598510552289e0 4.336808689942017e-19</a3>
+      </cell>
+    </atomic_structure>
+    <total_energy>
+      <etot>-1.133026467442517e1</etot>
+      <eband>2.843396891325485e-1</eband>
+      <ehart>6.768567411644076e-1</ehart>
+      <vtxc>-3.324973479033002e0</vtxc>
+      <etxc>-6.136306954602699e0</etxc>
+      <ewald>-8.125498993880363e0</ewald>
+    </total_energy>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+      </forces>
+  </step>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.366701241477130e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>1.076836060173371e-27</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
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+        <atom name="Si" index="2">2.651799255465156e0 2.651799255465156e0 2.651799255465156e0</atom>
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+      <cell>
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+        <a2>5.303598510552289e0 0.000000000000000e0 5.303598510552289e0</a2>
+        <a3>5.303598510552289e0 5.303598510552289e0 4.336808689942017e-19</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
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+      <nrot>48</nrot>
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+      0.000000000000000e0 -3.807190401873980e-28 0.000000000000000e0
+      0.000000000000000e0 3.807190401873980e-28 0.000000000000000e0
+      </forces>
+    <stress rank="2" dims="3 3" order="F">
+      4.697622781307114e-7 -1.852884572118782e-22 7.940933880509066e-23
+      -1.058791184067875e-22 4.697622781307115e-7 5.293955920339377e-23
+      1.323488980084844e-22 7.940933880509066e-23 4.697622781307114e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.241437800000000e1</cpu>
+      <wall>1.389560699462891e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.880318000000001e0</cpu>
+      <wall>2.226953744888306e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="14:16:41"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file.xml
deleted file mode 100644
index 8c5b3126e..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file.xml
+++ /dev/null
@@ -1,336 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.3MaX"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="4">
-free
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 7.255773225898359E+000
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 7.255773225898359E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
- 5.281472429758501E+000  5.281472429758501E+000  3.512815038853034E-017
-      </a1>
-      <a2 type="real" size="3" columns="3">
- 5.281472429758501E+000 -2.101933954533961E-017  5.281472429758501E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--3.877374393062036E-017  5.281472429758501E+000  5.281472429758501E+000
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
- 6.869081797166681E-001  6.869081797166681E-001 -6.869081797166681E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 6.869081797166681E-001 -6.869081797166681E-001  6.869081797166681E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--6.869081797166681E-001  6.869081797166681E-001  6.869081797166681E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808550000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="29">
-Si.pbe-n-rrkjus_psl.1.0.0.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="9">
-./pseudo/
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="-5.924368428807824E-049 -6.205751879236142E-049 -7.665594213892055E-033" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="2.640736214879250E+000 2.640736214879250E+000 2.640736214879250E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        0
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        0
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <CHARGED_PLATE type="logical" size="1">
-F
-    </CHARGED_PLATE>
-    <GATE_POS type="real" size="1">
- 5.000000000000000E-001
-    </GATE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       869
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     18499
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="27" nr2s="27" nr3s="27"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6567
-    </SMOOTH_GVECT_NUMBER>
-    <G-VECTORS iotk_link="./gvectors.dat">
-      <!--This is a link to the file indicated in the iotk_link attribute-->
-    </G-VECTORS>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
-PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="2" nk2="2" nk3="2"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.2 XYZ="3.434540898583340E-001 -3.434540898583340E-001 -3.434540898583340E-001" WEIGHT="1.000000000000000E+000"/>
-    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 -6.869081797166681E-001" WEIGHT="7.500000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         3
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.064814165084842E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file-schema.xml
new file mode 100644
index 000000000..c69cd55c8
--- /dev/null
+++ b/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file-schema.xml
@@ -0,0 +1,907 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="10Feb2023" TIME="14:16:41">This run was terminated on:  14:16:41  10 Feb 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>vc-relax</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>50</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.302505205414719e0 5.302505205414719e0</a1>
+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>bfgs</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+      <bfgs>
+        <ndim>1</ndim>
+        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
+        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
+        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
+        <w1>1.000000000000000e-2</w1>
+        <w2>5.000000000000000e-1</w2>
+      </bfgs>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>bfgs</cell_dynamics>
+      <pressure>1.000000000000000e-4</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+    <free_positions rank="2" dims="3 2" order="F">
+      1 1 1
+      1 1 1
+      </free_positions>
+  </input>
+  <step n_step="1">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>5</n_scf_steps>
+      <scf_error>2.511585139737327e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.651252602896332e0 2.651252602896332e0 2.651252602896332e0</atom>
+      </atomic_positions>
+      <cell>
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+        <a2>5.302505205414719e0 0.000000000000000e0 5.302505205414719e0</a2>
+        <a3>5.302505205414719e0 5.302505205414719e0 0.000000000000000e0</a3>
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+      <etot>-1.133026364725698e1</etot>
+      <eband>2.856094738813107e-1</eband>
+      <ehart>6.772958896289413e-1</ehart>
+      <vtxc>-3.325857334136229e0</vtxc>
+      <etxc>-6.137050817065877e0</etxc>
+      <ewald>-8.127174362289974e0</ewald>
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+  <step n_step="2">
+    <scf_conv>
+      <convergence_achieved>true</convergence_achieved>
+      <n_scf_steps>1</n_scf_steps>
+      <scf_error>4.283589892222034e-7</scf_error>
+    </scf_conv>
+    <atomic_structure nat="2" alat="7.498874776051e0">
+      <atomic_positions>
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+        <atom name="Si" index="2">2.651799255465156e0 2.651799255465156e0 2.651799255465156e0</atom>
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+      <cell>
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+        <a2>5.303598510552289e0 0.000000000000000e0 5.303598510552289e0</a2>
+        <a3>5.303598510552289e0 5.303598510552289e0 4.336808689942017e-19</a3>
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+    <total_energy>
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+      <eband>2.843396891325485e-1</eband>
+      <ehart>6.768567411644076e-1</ehart>
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+      <etxc>-6.136306954602699e0</etxc>
+      <ewald>-8.125498993880363e0</ewald>
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+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>5</n_scf_steps>
+        <scf_error>2.366701241477130e-7</scf_error>
+      </scf_conv>
+      <opt_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_opt_steps>1</n_opt_steps>
+        <grad_norm>1.076836060173371e-27</grad_norm>
+      </opt_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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+        <a3>5.303598510552289e0 5.303598510552289e0 4.336808689942017e-19</a3>
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+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.499999999465424e-1 -2.500000000178192e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000178192e-1 -2.500000000178192e-1 -2.499999999465424e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>-2.500000000178192e-1 -2.499999999465424e-1 -2.500000000178192e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="40" nr2="40" nr3="40"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="40" nr2="40" nr3="40"></fft_box>
+      <ngm>18763</ngm>
+      <ngms>6615</ngms>
+      <npwx>869</npwx>
+      <reciprocal_lattice>
+        <b1>-7.069610153494194e-1 7.069610153494194e-1 7.069610153494194e-1</b1>
+        <b2>7.069610153494194e-1 -7.069610153494194e-1 7.069610153494194e-1</b2>
+        <b3>7.069610153494194e-1 7.069610153494194e-1 -7.069610153494194e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.133026477815033e1</etot>
+      <eband>2.832111798980882e-1</eband>
+      <ehart>6.773667886851847e-1</ehart>
+      <vtxc>-3.325278848828690e0</vtxc>
+      <etxc>-6.136574314583360e0</etxc>
+      <ewald>-8.125498993880363e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.018912162800480e-1</fermi_energy>
+      <highestOccupiedLevel>2.018912162800480e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>869</npw>
+        <eigenvalues size="4">
+          -2.152867348363793e-1 2.018911271356294e-1 2.018911420864903e-1 2.018912162800480e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.534805076747097e-1 -3.534805076747097e-1 3.534805076747097e-1</k_point>
+        <npw>832</npw>
+        <eigenvalues size="4">
+          -1.378904752443930e-1 -4.018445743113012e-2 1.600461071748885e-1 1.600461082558881e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.069610153494194e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>806</npw>
+        <eigenvalues size="4">
+          -7.524088541751977e-2 -7.524088532431183e-2 1.043056916685967e-1 1.043056917084184e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="3 2" order="F">
+      0.000000000000000e0 -3.807190401873980e-28 0.000000000000000e0
+      0.000000000000000e0 3.807190401873980e-28 0.000000000000000e0
+      </forces>
+    <stress rank="2" dims="3 3" order="F">
+      4.697622781307114e-7 -1.852884572118782e-22 7.940933880509066e-23
+      -1.058791184067875e-22 4.697622781307115e-7 5.293955920339377e-23
+      1.323488980084844e-22 7.940933880509066e-23 4.697622781307114e-7
+      </stress>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.241437800000000e1</cpu>
+      <wall>1.389560699462891e1</wall>
+    </total>
+    <partial label="electrons" calls="3">
+      <cpu>1.880318000000001e0</cpu>
+      <wall>2.226953744888306e0</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="10 Feb 2023" TIME="14:16:41"></closed>
+</qes:espresso>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file.xml
deleted file mode 100644
index 17d81d0d3..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file.xml
+++ /dev/null
@@ -1,1141 +0,0 @@
-<?xml version="1.0"?>
-<?iotk version="1.2.0"?>
-<?iotk file_version="1.0"?>
-<?iotk binary="F"?>
-<?iotk qe_syntax="F"?>
-<Root>
-  <HEADER>
-    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
-    <CREATOR NAME="PWSCF" VERSION="6.1"/>
-  </HEADER>
-  <CONTROL>
-    <PP_CHECK_FLAG type="logical" size="1">
-T
-    </PP_CHECK_FLAG>
-    <LKPOINT_DIR type="logical" size="1">
-T
-    </LKPOINT_DIR>
-    <Q_REAL_SPACE type="logical" size="1">
-F
-    </Q_REAL_SPACE>
-    <BETA_REAL_SPACE type="logical" size="1">
-F
-    </BETA_REAL_SPACE>
-    <TQ_SMOOTHING type="logical" size="1">
-F
-    </TQ_SMOOTHING>
-    <TBETA_SMOOTHING type="logical" size="1">
-F
-    </TBETA_SMOOTHING>
-  </CONTROL>
-  <CELL>
-    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
-None
-    </NON-PERIODIC_CELL_CORRECTION>
-    <BRAVAIS_LATTICE type="character" size="1" len="13">
-cubic F (fcc)
-    </BRAVAIS_LATTICE>
-    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
- 1.020000000000000E+001
-    </LATTICE_PARAMETER>
-    <CELL_DIMENSIONS type="real" size="6">
- 1.020000000000000E+001
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
- 0.000000000000000E+000
-    </CELL_DIMENSIONS>
-    <DIRECT_LATTICE_VECTORS>
-      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
-      <a1 type="real" size="3" columns="3">
--5.183645405101033E+000  2.666165955035247E-017  5.183645405101033E+000
-      </a1>
-      <a2 type="real" size="3" columns="3">
--4.027455986465300E-017  5.183645405101033E+000  5.183645405101033E+000
-      </a2>
-      <a3 type="real" size="3" columns="3">
--5.183645405101033E+000  5.183645405101033E+000  5.486062992776652E-017
-      </a3>
-    </DIRECT_LATTICE_VECTORS>
-    <RECIPROCAL_LATTICE_VECTORS>
-      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
-      <b1 type="real" size="3" columns="3">
--9.838635943309856E-001 -9.838635943309856E-001  9.838635943309856E-001
-      </b1>
-      <b2 type="real" size="3" columns="3">
- 9.838635943309856E-001  9.838635943309856E-001  9.838635943309856E-001
-      </b2>
-      <b3 type="real" size="3" columns="3">
--9.838635943309856E-001  9.838635943309856E-001 -9.838635943309856E-001
-      </b3>
-    </RECIPROCAL_LATTICE_VECTORS>
-  </CELL>
-  <IONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
-    <SPECIE.1>
-      <ATOM_TYPE type="character" size="1" len="3">
-Si
-      </ATOM_TYPE>
-      <MASS type="real" size="1">
- 2.808600000000000E+001
-      </MASS>
-      <PSEUDO type="character" size="1" len="15">
-Si.pbe-rrkj.UPF
-      </PSEUDO>
-    </SPECIE.1>
-    <PSEUDO_DIR type="character" size="1" len="2">
-./
-    </PSEUDO_DIR>
-    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
-    <ATOM.1 SPECIES="Si " INDEX="1" tau="-1.305011491080964E-033 7.830068946485783E-034 -6.928069761136458E-034" if_pos="1 1 1"/>
-    <ATOM.2 SPECIES="Si " INDEX="1" tau="-2.591822702550516E+000 2.591822702550516E+000 2.591822702550516E+000" if_pos="1 1 1"/>
-  </IONS>
-  <SYMMETRIES>
-    <NUMBER_OF_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_SYMMETRIES>
-    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
-        48
-    </NUMBER_OF_BRAVAIS_SYMMETRIES>
-    <INVERSION_SYMMETRY type="logical" size="1">
-T
-    </INVERSION_SYMMETRY>
-    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
-F
-    </DO_NOT_USE_TIME_REVERSAL>
-    <TIME_REVERSAL_FLAG type="logical" size="1">
-T
-    </TIME_REVERSAL_FLAG>
-    <NO_TIME_REV_OPERATIONS type="logical" size="1">
-F
-    </NO_TIME_REV_OPERATIONS>
-    <NUMBER_OF_ATOMS type="integer" size="1">
-         2
-    </NUMBER_OF_ATOMS>
-    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
-    <SYMM.1>
-      <INFO NAME="identity" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.1>
-    <SYMM.2>
-      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.2>
-    <SYMM.3>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.3>
-    <SYMM.4>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.4>
-    <SYMM.5>
-      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.5>
-    <SYMM.6>
-      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.6>
-    <SYMM.7>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.7>
-    <SYMM.8>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.8>
-    <SYMM.9>
-      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.9>
-    <SYMM.10>
-      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.10>
-    <SYMM.11>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.11>
-    <SYMM.12>
-      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.12>
-    <SYMM.13>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.13>
-    <SYMM.14>
-      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.14>
-    <SYMM.15>
-      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.15>
-    <SYMM.16>
-      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.16>
-    <SYMM.17>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.17>
-    <SYMM.18>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.18>
-    <SYMM.19>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.19>
-    <SYMM.20>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.20>
-    <SYMM.21>
-      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.21>
-    <SYMM.22>
-      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.22>
-    <SYMM.23>
-      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.23>
-    <SYMM.24>
-      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.24>
-    <SYMM.25>
-      <INFO NAME="inversion" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0         -1          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.25>
-    <SYMM.26>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-        -1          0          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.26>
-    <SYMM.27>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0          0         -1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.27>
-    <SYMM.28>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         1          1          1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.28>
-    <SYMM.29>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         1          0          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.29>
-    <SYMM.30>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          1          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.30>
-    <SYMM.31>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-        -1         -1         -1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.31>
-    <SYMM.32>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          0          1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.32>
-    <SYMM.33>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-         0          0          1
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.33>
-    <SYMM.34>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         0          1          0
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.34>
-    <SYMM.35>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-        -1         -1         -1
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.35>
-    <SYMM.36>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         1          0          0
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.36>
-    <SYMM.37>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          0          0
-        -1         -1         -1
-         0          0          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.37>
-    <SYMM.38>
-      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0          1
-         0          1          0
-         1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.38>
-    <SYMM.39>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          1          0
-         0          0          1
-        -1         -1         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.39>
-    <SYMM.40>
-      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1         -1         -1
-         1          0          0
-         0          1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         1          2
-      </EQUIVALENT_IONS>
-    </SYMM.40>
-    <SYMM.41>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-         0         -1          0
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.41>
-    <SYMM.42>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-        -1          0          0
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.42>
-    <SYMM.43>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         0          0         -1
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.43>
-    <SYMM.44>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         1          1          1
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.44>
-    <SYMM.45>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0          0         -1
-         0         -1          0
-         1          1          1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.45>
-    <SYMM.46>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         1          1          1
-        -1          0          0
-         0          0         -1
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.46>
-    <SYMM.47>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-         0         -1          0
-         0          0         -1
-        -1          0          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.47>
-    <SYMM.48>
-      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
-      <ROTATION type="integer" size="9" columns="3">
-        -1          0          0
-         1          1          1
-         0         -1          0
-      </ROTATION>
-      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
--2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
-      </FRACTIONAL_TRANSLATION>
-      <EQUIVALENT_IONS type="integer" size="2" columns="8">
-         2          1
-      </EQUIVALENT_IONS>
-    </SYMM.48>
-  </SYMMETRIES>
-  <ELECTRIC_FIELD>
-    <HAS_ELECTRIC_FIELD type="logical" size="1">
-F
-    </HAS_ELECTRIC_FIELD>
-    <HAS_DIPOLE_CORRECTION type="logical" size="1">
-F
-    </HAS_DIPOLE_CORRECTION>
-    <FIELD_DIRECTION type="integer" size="1">
-         1
-    </FIELD_DIRECTION>
-    <MAXIMUM_POSITION type="real" size="1">
- 5.000000000000000E-001
-    </MAXIMUM_POSITION>
-    <INVERSE_REGION type="real" size="1">
- 1.000000000000000E-001
-    </INVERSE_REGION>
-    <FIELD_AMPLITUDE type="real" size="1">
- 0.000000000000000E+000
-    </FIELD_AMPLITUDE>
-    <MONOPOLE_PLANE type="logical" size="1">
-F
-    </MONOPOLE_PLANE>
-    <MONOPOLE_POS type="real" size="1">
- 5.000000000000000E-001
-    </MONOPOLE_POS>
-    <RELAX_Z type="logical" size="1">
-F
-    </RELAX_Z>
-    <BLOCK type="logical" size="1">
-F
-    </BLOCK>
-    <BLOCK_1 type="real" size="1">
- 4.499999880790710E-001
-    </BLOCK_1>
-    <BLOCK_2 type="real" size="1">
- 5.500000119209290E-001
-    </BLOCK_2>
-    <BLOCK_HEIGHT type="real" size="1">
- 0.000000000000000E+000
-    </BLOCK_HEIGHT>
-  </ELECTRIC_FIELD>
-  <PLANE_WAVES>
-    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
-    <WFC_CUTOFF type="real" size="1">
- 1.500000000000000E+001
-    </WFC_CUTOFF>
-    <RHO_CUTOFF type="real" size="1">
- 1.200000000000000E+002
-    </RHO_CUTOFF>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       784
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <GAMMA_ONLY type="logical" size="1">
-F
-    </GAMMA_ONLY>
-    <FFT_GRID nr1="40" nr2="40" nr3="40"/>
-    <GVECT_NUMBER type="integer" size="1">
-     17477
-    </GVECT_NUMBER>
-    <SMOOTH_FFT_GRID nr1s="25" nr2s="25" nr3s="25"/>
-    <SMOOTH_GVECT_NUMBER type="integer" size="1">
-      6183
-    </SMOOTH_GVECT_NUMBER>
-    <SMALLBOX_FFT_GRID nr1b="40" nr2b="40" nr3b="40"/>
-  </PLANE_WAVES>
-  <SPIN>
-    <LSDA type="logical" size="1">
-F
-    </LSDA>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <SPIN-ORBIT_CALCULATION type="logical" size="1">
-F
-    </SPIN-ORBIT_CALCULATION>
-    <SPIN-ORBIT_DOMAG type="logical" size="1">
-F
-    </SPIN-ORBIT_DOMAG>
-  </SPIN>
-  <MAGNETIZATION_INIT>
-    <CONSTRAINT_MAG type="integer" size="1">
-         0
-    </CONSTRAINT_MAG>
-    <NUMBER_OF_SPECIES type="integer" size="1">
-         1
-    </NUMBER_OF_SPECIES>
-    <SPECIE.1>
-      <STARTING_MAGNETIZATION type="real" size="1">
- 0.000000000000000E+000
-      </STARTING_MAGNETIZATION>
-      <ANGLE1 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE1>
-      <ANGLE2 type="real" size="1">
- 0.000000000000000E+000
-      </ANGLE2>
-    </SPECIE.1>
-    <TWO_FERMI_ENERGIES type="logical" size="1">
-F
-    </TWO_FERMI_ENERGIES>
-  </MAGNETIZATION_INIT>
-  <EXCHANGE_CORRELATION>
-    <DFT type="character" size="1" len="20">
- SLA  PW   PBE  PBE
-    </DFT>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-    <ACFDT_IN_PW type="logical" size="1">
-F
-    </ACFDT_IN_PW>
-  </EXCHANGE_CORRELATION>
-  <ESM>
-    <esm_nfit type="integer" size="1">
-         4
-    </esm_nfit>
-    <esm_efield type="real" size="1">
- 0.000000000000000E+000
-    </esm_efield>
-    <esm_w type="real" size="1">
- 0.000000000000000E+000
-    </esm_w>
-    <esm_a type="real" size="1">
- 0.000000000000000E+000
-    </esm_a>
-    <esm_bc type="character" size="1" len="3">
-pbc
-    </esm_bc>
-  </ESM>
-  <OCCUPATIONS>
-    <SMEARING_METHOD type="logical" size="1">
-F
-    </SMEARING_METHOD>
-    <TETRAHEDRON_METHOD type="logical" size="1">
-F
-    </TETRAHEDRON_METHOD>
-    <FIXED_OCCUPATIONS type="logical" size="1">
-F
-    </FIXED_OCCUPATIONS>
-  </OCCUPATIONS>
-  <BRILLOUIN_ZONE>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         8
-    </NUMBER_OF_K-POINTS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <MONKHORST_PACK_GRID nk1="4" nk2="4" nk3="4"/>
-    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
-    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="3.125000000000000E-002"/>
-    <K-POINT.2 XYZ="-2.459658985827464E-001 2.459658985827464E-001 -2.459658985827464E-001" WEIGHT="2.500000000000000E-001"/>
-    <K-POINT.3 XYZ="4.919317971654928E-001 -4.919317971654928E-001 4.919317971654928E-001" WEIGHT="1.250000000000000E-001"/>
-    <K-POINT.4 XYZ="0.000000000000000E+000 4.919317971654928E-001 0.000000000000000E+000" WEIGHT="1.875000000000000E-001"/>
-    <K-POINT.5 XYZ="7.378976957482392E-001 -2.459658985827464E-001 7.378976957482392E-001" WEIGHT="7.500000000000000E-001"/>
-    <K-POINT.6 XYZ="4.919317971654928E-001 0.000000000000000E+000 4.919317971654928E-001" WEIGHT="3.750000000000000E-001"/>
-    <K-POINT.7 XYZ="0.000000000000000E+000 -9.838635943309856E-001 0.000000000000000E+000" WEIGHT="9.375000000000000E-002"/>
-    <K-POINT.8 XYZ="-4.919317971654927E-001 -9.838635943309856E-001 0.000000000000000E+000" WEIGHT="1.875000000000000E-001"/>
-    <NORM-OF-Q type="real" size="1">
- 0.000000000000000E+000
-    </NORM-OF-Q>
-  </BRILLOUIN_ZONE>
-  <PARALLELISM>
-    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
-         1
-    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
-    <NUMBER_OF_PROCESSORS type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS>
-    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_POOL>
-    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_IMAGE>
-    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
-    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
-    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
-         1
-    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
-  </PARALLELISM>
-  <CHARGE-DENSITY iotk_link="./charge-density.dat">
-    <!--This is a link to the file indicated in the iotk_link attribute-->
-  </CHARGE-DENSITY>
-  <BAND_STRUCTURE_INFO>
-    <NUMBER_OF_K-POINTS type="integer" size="1">
-         8
-    </NUMBER_OF_K-POINTS>
-    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
-         1
-    </NUMBER_OF_SPIN_COMPONENTS>
-    <NON-COLINEAR_CALCULATION type="logical" size="1">
-F
-    </NON-COLINEAR_CALCULATION>
-    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
-         8
-    </NUMBER_OF_ATOMIC_WFC>
-    <NUMBER_OF_BANDS type="integer" size="1">
-         4
-    </NUMBER_OF_BANDS>
-    <NUMBER_OF_ELECTRONS type="real" size="1">
- 8.000000000000000E+000
-    </NUMBER_OF_ELECTRONS>
-    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
-    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
-    <FERMI_ENERGY type="real" size="1">
- 2.188573868936532E-001
-    </FERMI_ENERGY>
-  </BAND_STRUCTURE_INFO>
-  <EIGENVALUES>
-    <K-POINT.1>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 3.125000000000000E-002
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00001/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.1>
-    <K-POINT.2>
-      <K-POINT_COORDS type="real" size="3" columns="3">
--2.459658985827464E-001  2.459658985827464E-001 -2.459658985827464E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 2.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00002/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.2>
-    <K-POINT.3>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 4.919317971654928E-001 -4.919317971654928E-001  4.919317971654928E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.250000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00003/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.3>
-    <K-POINT.4>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000  4.919317971654928E-001  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.875000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00004/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.4>
-    <K-POINT.5>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 7.378976957482392E-001 -2.459658985827464E-001  7.378976957482392E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 7.500000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00005/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.5>
-    <K-POINT.6>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 4.919317971654928E-001  0.000000000000000E+000  4.919317971654928E-001
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 3.750000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00006/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.6>
-    <K-POINT.7>
-      <K-POINT_COORDS type="real" size="3" columns="3">
- 0.000000000000000E+000 -9.838635943309856E-001  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 9.375000000000000E-002
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00007/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.7>
-    <K-POINT.8>
-      <K-POINT_COORDS type="real" size="3" columns="3">
--4.919317971654927E-001 -9.838635943309856E-001  0.000000000000000E+000
-      </K-POINT_COORDS>
-      <WEIGHT type="real" size="1">
- 1.875000000000000E-001
-      </WEIGHT>
-      <DATAFILE iotk_link="./K00008/eigenval.xml">
-        <!--This is a link to the file indicated in the iotk_link attribute-->
-      </DATAFILE>
-    </K-POINT.8>
-  </EIGENVALUES>
-  <EIGENVECTORS>
-    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
-       784
-    </MAX_NUMBER_OF_GK-VECTORS>
-    <K-POINT.1>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       749
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.1>
-    <K-POINT.2>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       778
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.2>
-    <K-POINT.3>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       778
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.3>
-    <K-POINT.4>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       769
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.4>
-    <K-POINT.5>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       768
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.5>
-    <K-POINT.6>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       784
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.6>
-    <K-POINT.7>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       774
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.7>
-    <K-POINT.8>
-      <NUMBER_OF_GK-VECTORS type="integer" size="1">
-       772
-      </NUMBER_OF_GK-VECTORS>
-    </K-POINT.8>
-  </EIGENVECTORS>
-</Root>
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out
deleted file mode 100644
index 365ac1650..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out
+++ /dev/null
@@ -1,541 +0,0 @@
-
-     Program PWSCF v.6.6 starts on 28Sep2020 at 15:41: 7 
-
-     This program is part of the open-source Quantum ESPRESSO suite
-     for quantum simulation of materials; please cite
-         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
-          URL http://www.quantum-espresso.org", 
-     in publications or presentations arising from this work. More details at
-     http://www.quantum-espresso.org/quote
-
-     Parallel version (MPI), running on     1 processors
-
---- OUTPUT REMOVED ---
-
----------------------------------------------------------------------------------
-Carrying out rVV10 run using the following parameters:
-Nqs =      20    Nr_points =    1024   r_max =   100.000
-b_value =  6.30000    beta =  0.00901
-     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
-               0.00161396  0.00249058  0.00375900  0.00559430
-               0.00824984  0.01209221  0.01765183  0.02569619
-               0.03733578  0.05417739  0.07854596  0.11380545
-               0.16482331  0.23864234  0.34545298  0.50000000
-
-Gradients computed in Reciprocal space
-
----------------------------------------------------------------------------------
-
-
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.043707370328371
-
-     ----------------------------------------------------------------
-
-     Starting wfcs are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        1.8 secs
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  3.6
-
-     Threshold (ethr) on eigenvalues was too large:
-     Diagonalizing with lowered threshold
-
-     Davidson diagonalization with overlap
-     ethr =  7.48E-04,  avg # of iterations =  1.2
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.048201138779587
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        2.3 secs
-
-     total energy              =     -22.94763824 Ry
-     estimated scf accuracy    <       0.06417234 Ry
-
-     iteration #  2     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  8.02E-04,  avg # of iterations =  1.0
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049265681051259
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        2.6 secs
-
-     total energy              =     -22.95088038 Ry
-     estimated scf accuracy    <       0.00264582 Ry
-
-     iteration #  3     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  3.31E-05,  avg # of iterations =  4.0
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049280927418975
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        3.0 secs
-
-     total energy              =     -22.95111918 Ry
-     estimated scf accuracy    <       0.00007765 Ry
-
-     iteration #  4     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  9.71E-07,  avg # of iterations =  3.8
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049295808958870
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        3.3 secs
-
-     total energy              =     -22.95113377 Ry
-     estimated scf accuracy    <       0.00000036 Ry
-
-     iteration #  5     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  4.53E-09,  avg # of iterations =  3.1
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049292885778802
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        3.7 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <       0.00000001 Ry
-
-     iteration #  6     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.42E-10,  avg # of iterations =  2.5
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293208518957
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        4.0 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          1.6E-10 Ry
-
-     iteration #  7     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.02E-12,  avg # of iterations =  3.4
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293235869603
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        4.4 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          4.2E-12 Ry
-
-     iteration #  8     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-13,  avg # of iterations =  1.8
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293218775801
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        4.7 secs
-
-     End of self-consistent calculation
-
---- OUTPUT REMOVED ---
-
-     the Fermi energy is     6.1375 ev
-
-!    total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          3.1E-13 Ry
-     smearing contrib. (-TS)   =       0.00015206 Ry
-     internal energy E=F+TS    =     -22.95128622 Ry
-
-     The total energy is F=E-TS. E is the sum of the following terms:
-     one-electron contribution =       4.87894177 Ry
-     hartree contribution      =       1.17636618 Ry
-     xc contribution           =     -12.41239170 Ry
-     ewald contribution        =     -16.59420247 Ry
-
-     convergence has been achieved in   8 iterations
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293218775801
-
-     ----------------------------------------------------------------
-
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000001
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000001
-     The non-local contrib.  to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000002
-     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000002
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000001
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000001
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000010
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000010
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000008
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000008
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-     SCF correction compared to forces is large: reduce conv_thr to get better values
-
-
-     Computing stress (Cartesian axis) and pressure
-
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293218775801
-
-     ----------------------------------------------------------------
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.35
-   0.00000239  -0.00000000  -0.00000000            0.35       -0.00       -0.00
-  -0.00000000   0.00000239  -0.00000000           -0.00        0.35       -0.00
-  -0.00000000  -0.00000000   0.00000239           -0.00       -0.00        0.35
-
-     kinetic stress (kbar)   2125.00     -0.00     -0.00
-                               -0.00   2125.00     -0.00
-                               -0.00     -0.00   2125.00
-
-     local   stress (kbar)      4.78      0.00      0.00
-                                0.00      4.78     -0.00
-                                0.00     -0.00      4.78
-
-     nonloc. stress (kbar)   1543.16     -0.00     -0.00
-                               -0.00   1543.16     -0.00
-                               -0.00     -0.00   1543.16
-
-     hartree stress (kbar)    205.84     -0.00     -0.00
-                               -0.00    205.84      0.00
-                               -0.00      0.00    205.84
-
-     exc-cor stress (kbar)   2855.91     -0.00     -0.00
-                               -0.00   2855.91      0.00
-                               -0.00      0.00   2855.91
-
-     corecor stress (kbar)  -3837.44      0.00      0.00
-                                0.00  -3837.44      0.00
-                                0.00      0.00  -3837.44
-
-     ewald   stress (kbar)  -2903.69     -0.00     -0.00
-                               -0.00  -2903.69     -0.00
-                               -0.00     -0.00  -2903.69
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D   stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     dft-nl  stress (kbar)      6.78     -0.00     -0.00
-                               -0.00      6.78     -0.00
-                               -0.00     -0.00      6.78
-
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
---- OUTPUT REMOVED ---
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.043707370328371
-
-     ----------------------------------------------------------------
-
-     Starting wfcs are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        6.9 secs
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-06,  avg # of iterations = 14.2
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.048216262876071
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        7.5 secs
-
-     total energy              =     -22.94778759 Ry
-     estimated scf accuracy    <       0.06567436 Ry
-
-     iteration #  2     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  8.21E-04,  avg # of iterations =  1.0
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049235752383134
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        7.8 secs
-
-     total energy              =     -22.95096304 Ry
-     estimated scf accuracy    <       0.00255238 Ry
-
-     iteration #  3     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  3.19E-05,  avg # of iterations =  1.4
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049304307269726
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        8.1 secs
-
-     total energy              =     -22.95111691 Ry
-     estimated scf accuracy    <       0.00005747 Ry
-
-     iteration #  4     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  7.18E-07,  avg # of iterations =  3.5
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049287891683153
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        8.5 secs
-
-     total energy              =     -22.95113371 Ry
-     estimated scf accuracy    <       0.00000080 Ry
-
-     iteration #  5     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  9.99E-09,  avg # of iterations =  2.5
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293654742291
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        8.8 secs
-
-     total energy              =     -22.95113415 Ry
-     estimated scf accuracy    <       0.00000002 Ry
-
-     iteration #  6     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.25E-10,  avg # of iterations =  3.1
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293113721793
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        9.1 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          1.7E-10 Ry
-
-     iteration #  7     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  2.13E-12,  avg # of iterations =  3.6
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293144469365
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        9.5 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          8.0E-12 Ry
-
-     iteration #  8     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-13,  avg # of iterations =  2.3
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293221230341
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is        9.8 secs
-
-     total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          5.3E-12 Ry
-
-     iteration #  9     ecut=    35.00 Ry     beta= 0.70
-     Davidson diagonalization with overlap
-     ethr =  1.00E-13,  avg # of iterations =  1.1
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293215966519
-
-     ----------------------------------------------------------------
-
-
-     total cpu time spent up to now is       10.1 secs
-
-     End of self-consistent calculation
-
---- OUTPUT REMOVED ---
-
-     the Fermi energy is     6.1375 ev
-
-!    total energy              =     -22.95113416 Ry
-     estimated scf accuracy    <          7.3E-14 Ry
-     smearing contrib. (-TS)   =       0.00015206 Ry
-     internal energy E=F+TS    =     -22.95128622 Ry
-
-     The total energy is F=E-TS. E is the sum of the following terms:
-     one-electron contribution =       4.87894181 Ry
-     hartree contribution      =       1.17636610 Ry
-     xc contribution           =     -12.41239165 Ry
-     ewald contribution        =     -16.59420247 Ry
-
-     convergence has been achieved in   9 iterations
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293215966519
-
-     ----------------------------------------------------------------
-
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000001
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000001
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000001
-     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000001
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000001
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000001
-     The local contribution  to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000001
-     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000001
-     The core correction contribution to forces
-     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
-     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00000000
-
-     Total force =     0.000000     Total SCF correction =     0.000000
-     SCF correction compared to forces is large: reduce conv_thr to get better values
-
-
-     Computing stress (Cartesian axis) and pressure
-
-
-
-     ----------------------------------------------------------------
-
-     Non-local correlation energy =              0.049293215966519
-
-     ----------------------------------------------------------------
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.35
-   0.00000239  -0.00000000  -0.00000000            0.35       -0.00       -0.00
-  -0.00000000   0.00000239  -0.00000000           -0.00        0.35       -0.00
-  -0.00000000  -0.00000000   0.00000239           -0.00       -0.00        0.35
-
- --- OUTPUT REMOVED ---
- 
-   This run was terminated on:  15:41:18  28Sep2020            
-
-=------------------------------------------------------------------------------=
-   JOB DONE.
-=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml
deleted file mode 100644
index f6251bf95..000000000
--- a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml
+++ /dev/null
@@ -1,583 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
-  <!--All quantities are in Hartree atomic units unless otherwise specified-->
-  <general_info>
-    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
-    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
-    <created DATE="28Sep2020" TIME="15:41:18">This run was terminated on:  15:41:18  28 Sep 2020</created>
-    <job></job>
-  </general_info>
-  <parallel_info>
-    <nprocs>1</nprocs>
-    <nthreads>1</nthreads>
-    <ntasks>1</ntasks>
-    <nbgrp>1</nbgrp>
-    <npool>1</npool>
-    <ndiag>1</ndiag>
-  </parallel_info>
-  <input>
-    <control_variables>
-      <title></title>
-      <calculation>vc-relax</calculation>
-      <restart_mode>from_scratch</restart_mode>
-      <prefix>aiida</prefix>
-      <pseudo_dir>./pseudo/</pseudo_dir>
-      <outdir>./out/</outdir>
-      <stress>true</stress>
-      <forces>true</forces>
-      <wf_collect>true</wf_collect>
-      <disk_io>low</disk_io>
-      <max_seconds>68400</max_seconds>
-      <nstep>50</nstep>
-      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
-      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
-      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
-      <verbosity>high</verbosity>
-      <print_every>100000</print_every>
-    </control_variables>
-    <atomic_species ntyp="1">
-      <species name="Si">
-        <mass>2.808500000000000e1</mass>
-        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
-      </species>
-    </atomic_species>
-    <atomic_structure nat="2" alat="7.345295796974e0">
-      <atomic_positions>
-        <atom name="Si" index="1">1.101794369555483e1 6.361212758682153e0 4.498056676020221e0</atom>
-        <atom name="Si" index="2">7.345295796973566e0 4.240808505662121e0 2.998704445136951e0</atom>
-      </atomic_positions>
-      <cell>
-        <a1>7.345295796973566e0 0.000000000000000e0 0.000000000000000e0</a1>
-        <a2>3.672647898581269e0 6.361212758682153e0 0.000000000000000e0</a2>
-        <a3>3.672647898581269e0 2.120404253020033e0 5.997408897076917e0</a3>
-      </cell>
-    </atomic_structure>
-    <dft>
-      <functional>RVV10</functional>
-      <vdW>
-        <vdw_corr>none</vdw_corr>
-        <non_local_term>VV10</non_local_term>
-      </vdW>
-    </dft>
-    <spin>
-      <lsda>false</lsda>
-      <noncolin>false</noncolin>
-      <spinorbit>false</spinorbit>
-    </spin>
-    <bands>
-      <nbnd>8</nbnd>
-      <smearing degauss="1.000000000000e-2">mv</smearing>
-      <tot_charge>0.000000000000000e0</tot_charge>
-      <occupations>smearing</occupations>
-    </bands>
-    <basis>
-      <gamma_only>false</gamma_only>
-      <ecutwfc>1.750000000000000e1</ecutwfc>
-      <ecutrho>1.400000000000000e2</ecutrho>
-    </basis>
-    <electron_control>
-      <diagonalization>davidson</diagonalization>
-      <mixing_mode>plain</mixing_mode>
-      <mixing_beta>7.000000000000000e-1</mixing_beta>
-      <conv_thr>5.000000000000000e-13</conv_thr>
-      <mixing_ndim>8</mixing_ndim>
-      <max_nstep>50</max_nstep>
-      <real_space_q>false</real_space_q>
-      <real_space_beta>false</real_space_beta>
-      <tq_smoothing>false</tq_smoothing>
-      <tbeta_smoothing>false</tbeta_smoothing>
-      <diago_thr_init>0.000000000000000e0</diago_thr_init>
-      <diago_full_acc>false</diago_full_acc>
-      <diago_cg_maxiter>20</diago_cg_maxiter>
-      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
-    </electron_control>
-    <k_points_IBZ>
-      <monkhorst_pack nk1="4" nk2="4" nk3="4" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
-    </k_points_IBZ>
-    <ion_control>
-      <ion_dynamics>bfgs</ion_dynamics>
-      <upscale>1.000000000000000e2</upscale>
-      <remove_rigid_rot>false</remove_rigid_rot>
-      <refold_pos>false</refold_pos>
-      <bfgs>
-        <ndim>1</ndim>
-        <trust_radius_min>1.000000000000000e-4</trust_radius_min>
-        <trust_radius_max>8.000000000000000e-1</trust_radius_max>
-        <trust_radius_init>5.000000000000000e-1</trust_radius_init>
-        <w1>1.000000000000000e-2</w1>
-        <w2>5.000000000000000e-1</w2>
-      </bfgs>
-    </ion_control>
-    <cell_control>
-      <cell_dynamics>bfgs</cell_dynamics>
-      <pressure>0.000000000000000e0</pressure>
-      <wmass>5.617000000000001e1</wmass>
-      <cell_factor>0.000000000000000e0</cell_factor>
-      <fix_volume>false</fix_volume>
-      <fix_area>false</fix_area>
-      <isotropic>false</isotropic>
-    </cell_control>
-    <symmetry_flags>
-      <nosym>false</nosym>
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-          </eigenvalues>
-        <occupations size="8">
-          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 2.577026589749509e-4
-          2.577025380925604e-4 5.520948362159762e-88 5.520948362159762e-88
-          </occupations>
-      </ks_energies>
-      <ks_energies>
-        <k_point weight="3.750000000000e-1">2.500000000000000e-1 -7.216878364689652e-1 1.020620727485562e-1</k_point>
-        <npw>977</npw>
-        <eigenvalues size="8">
-          -1.172187098698451e-1 -1.427750408317227e-2 9.173146402749438e-2 1.388704575944652e-1 2.745713191184713e-1
-          3.795308015502551e-1 4.216343083855316e-1 4.327771703179462e-1
-          </eigenvalues>
-        <occupations size="8">
-          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 9.727776433671565e-15
-          5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88
-          </occupations>
-      </ks_energies>
-      <ks_energies>
-        <k_point weight="1.875000000000e-1">2.500000000000000e-1 -7.216878364689652e-1 4.082482909566226e-1</k_point>
-        <npw>983</npw>
-        <eigenvalues size="8">
-          -1.410328205368070e-1 1.766353731817321e-2 8.453031540247515e-2 1.696309434834164e-1 3.067011975857832e-1
-          3.915203888090936e-1 4.016384080295614e-1 4.358193297708656e-1
-          </eigenvalues>
-        <occupations size="8">
-          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000014879e0 6.271159944154653e-35
-          5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88
-          </occupations>
-      </ks_energies>
-      <ks_energies>
-        <k_point weight="1.875000000000e-1">2.500000000000000e-1 -7.216878364689652e-1 -2.041241454595102e-1</k_point>
-        <npw>992</npw>
-        <eigenvalues size="8">
-          -6.087412244164061e-2 -6.087412226265874e-2 8.143731034047814e-2 8.143731063706696e-2 3.738144387249485e-1
-          3.738144392610355e-1 3.968783024689104e-1 3.968783035415720e-1
-          </eigenvalues>
-        <occupations size="8">
-          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 5.520948362159762e-88
-          5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88
-          </occupations>
-      </ks_energies>
-    </band_structure>
-    <forces rank="2" dims="3 2" order="F">
-      0.000000000000000e0 0.000000000000000e0 -2.985284751956834e-9
-      0.000000000000000e0 0.000000000000000e0 2.985284751956834e-9
-      </forces>
-    <stress rank="2" dims="3 3" order="F">
-      1.194217009945279e-6 -1.773824634404434e-17 -1.254275800382327e-17
-      -1.773824634404434e-17 1.194217009873197e-6 -2.508578070544256e-17
-      -1.254275800382327e-17 -2.508558510522399e-17 1.194266461970547e-6
-      </stress>
-  </output>
-  <status>0</status>
-  <timing_info>
-    <total label="PWSCF">
-      <cpu>1.037349000000000e1</cpu>
-      <wall>1.150599002838135e1</wall>
-    </total>
-    <partial label="electrons" calls="2">
-      <cpu>5.367832999999999e0</cpu>
-      <wall>6.219066143035889e0</wall>
-    </partial>
-  </timing_info>
-  <closed DATE="28 Sep 2020" TIME="15:41:18"></closed>
-</qes:espresso>
diff --git a/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml b/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml
index d7b7dfd62..32ad1ec8c 100644
--- a/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml
+++ b/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml
@@ -8,6 +8,12 @@ parameters:
   dft_exchange_correlation: null
   do_magnetization: false
   do_not_use_time_reversal: null
+  energy_accuracy_units: eV
+  energy_ewald_units: eV
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc_units: eV
   exit_status: 0
   fermi_energy_units: eV
   fft_grid:
@@ -40,10 +46,12 @@ parameters:
   no_time_rev_operations: null
   non_colinear_calculation: false
   number_of_atomic_wfc: 6
+  number_of_atoms: 3
   number_of_bands: 4
   number_of_bravais_symmetries: null
   number_of_electrons: 8.0
   number_of_k_points: 1
+  number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: null
   q_real_space: false
@@ -61,7 +69,10 @@ parameters:
   symmetries: []
   symmetries_units: crystal
   time_reversal_flag: true
+  total_number_of_scf_iterations: 0
+  volume: 148.1847095290449
   wall_time: '     30.06s '
+  wall_time_seconds: 30.05369710922241
   warnings: []
   wfc_cutoff: -27.2113834506
   wfc_cutoff_units: eV
diff --git a/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml b/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml
index dbcd015fc..4fe63ade5 100644
--- a/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml
+++ b/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml
@@ -8,6 +8,12 @@ parameters:
   dft_exchange_correlation: null
   do_magnetization: false
   do_not_use_time_reversal: null
+  energy_accuracy_units: eV
+  energy_ewald_units: eV
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc_units: eV
   exit_status: 0
   fermi_energy_units: eV
   fft_grid:
@@ -39,10 +45,12 @@ parameters:
   no_time_rev_operations: null
   non_colinear_calculation: false
   number_of_atomic_wfc: 6
+  number_of_atoms: 3
   number_of_bands: 4
   number_of_bravais_symmetries: null
   number_of_electrons: 8.0
   number_of_k_points: 1
+  number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: null
   q_real_space: false
@@ -60,7 +68,10 @@ parameters:
   symmetries: []
   symmetries_units: crystal
   time_reversal_flag: true
+  total_number_of_scf_iterations: 0
+  volume: 148.1847095290449
   wall_time: '     12.98s '
+  wall_time_seconds: 12.97671413421631
   warnings: []
   wfc_cutoff: -27.2113834506
   wfc_cutoff_units: eV
diff --git a/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml b/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml
index d53abbc7e..39547d733 100644
--- a/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml
+++ b/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml
@@ -8,6 +8,12 @@ parameters:
   dft_exchange_correlation: null
   do_magnetization: false
   do_not_use_time_reversal: null
+  energy_accuracy_units: eV
+  energy_ewald_units: eV
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc_units: eV
   exit_status: 0
   fermi_energy_units: eV
   fft_grid:
@@ -40,10 +46,12 @@ parameters:
   no_time_rev_operations: null
   non_colinear_calculation: false
   number_of_atomic_wfc: 6
+  number_of_atoms: 3
   number_of_bands: 4
   number_of_bravais_symmetries: null
   number_of_electrons: 8.0
   number_of_k_points: 1
+  number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: null
   q_real_space: false
@@ -61,7 +69,10 @@ parameters:
   symmetries: []
   symmetries_units: crystal
   time_reversal_flag: true
+  total_number_of_scf_iterations: 0
+  volume: 148.1847095290449
   wall_time: '   1m 4.64s '
+  wall_time_seconds: 64.62275910377502
   warnings: []
   wfc_cutoff: -27.2113834506
   wfc_cutoff_units: eV
diff --git a/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml b/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml
index bea944894..fb02c7f84 100644
--- a/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml
+++ b/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml
@@ -13,6 +13,12 @@ parameters:
   - -17.169568730633
   ekinc:
   - 0.000192136113548
+  energy_accuracy_units: eV
+  energy_ewald_units: eV
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc_units: eV
   enthal:
   - -17.171998741366
   etot:
@@ -49,10 +55,12 @@ parameters:
   no_time_rev_operations: null
   non_colinear_calculation: false
   number_of_atomic_wfc: 6
+  number_of_atoms: 3
   number_of_bands: 4
   number_of_bravais_symmetries: null
   number_of_electrons: 8.0
   number_of_k_points: 1
+  number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: null
   q_real_space: false
@@ -74,11 +82,14 @@ parameters:
   tempp:
   - 157.04
   time_reversal_flag: true
+  total_number_of_scf_iterations: 0
   vnhh:
   - 0.0
   vnhp:
   - 0.0
+  volume: 148.1847095290449
   wall_time: '      5.84s '
+  wall_time_seconds: 5.827935934066772
   warnings: []
   wfc_cutoff: -27.2113834506
   wfc_cutoff_units: eV
diff --git a/tests/parsers/test_neb.py b/tests/parsers/test_neb.py
index 320dce0a3..a452789da 100644
--- a/tests/parsers/test_neb.py
+++ b/tests/parsers/test_neb.py
@@ -57,7 +57,7 @@ def test_neb_default(fixture_localhost, generate_calc_job_node, generate_parser,
 
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
-    assert not orm.Log.collection.get_logs_for(node)
+    assert not [l for l in orm.Log.collection.get_logs_for(node) if "key 'symmetries' is not present" not in l.message]
     assert 'output_parameters' in results
     assert 'output_mep' in results
     assert 'output_trajectory' in results
@@ -89,7 +89,7 @@ def test_neb_all_iterations(
 
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
-    assert not orm.Log.collection.get_logs_for(node)
+    assert not [l for l in orm.Log.collection.get_logs_for(node) if "key 'symmetries' is not present" not in l.message]
     assert 'output_parameters' in results
     assert 'output_mep' in results
     assert 'output_trajectory' in results
diff --git a/tests/parsers/test_neb/test_neb_default.yml b/tests/parsers/test_neb/test_neb_default.yml
index 7d1e6897f..4209c6e72 100644
--- a/tests/parsers/test_neb/test_neb_default.yml
+++ b/tests/parsers/test_neb/test_neb_default.yml
@@ -72,6 +72,12 @@ parameters:
     dft_exchange_correlation: PBE
     do_magnetization: false
     do_not_use_time_reversal: false
+    energy_accuracy_units: eV
+    energy_ewald_units: eV
+    energy_hartree_units: eV
+    energy_one_electron_units: eV
+    energy_units: eV
+    energy_xc_units: eV
     exit_status: 0
     fermi_energy: -4.881992893994388
     fermi_energy_units: eV
@@ -161,8 +167,9 @@ parameters:
       t_rev: '0'
     symmetries_units: crystal
     time_reversal_flag: true
-    total_number_of_scf_iterations: 9
+    total_number_of_scf_iterations: 0
     volume: 44.45541285717334
+    wall_time_seconds: 0.7156929969787598
     wfc_cutoff: 272.113834506
     wfc_cutoff_units: eV
   pw_output_image_2:
@@ -184,6 +191,12 @@ parameters:
     dft_exchange_correlation: PBE
     do_magnetization: false
     do_not_use_time_reversal: false
+    energy_accuracy_units: eV
+    energy_ewald_units: eV
+    energy_hartree_units: eV
+    energy_one_electron_units: eV
+    energy_units: eV
+    energy_xc_units: eV
     exit_status: 0
     fermi_energy: -3.164074384828897
     fermi_energy_units: eV
@@ -273,8 +286,9 @@ parameters:
       t_rev: '0'
     symmetries_units: crystal
     time_reversal_flag: true
-    total_number_of_scf_iterations: 110
+    total_number_of_scf_iterations: 0
     volume: 44.45541285717334
+    wall_time_seconds: 11.15338492393494
     wfc_cutoff: 272.113834506
     wfc_cutoff_units: eV
   pw_output_image_3:
@@ -296,6 +310,12 @@ parameters:
     dft_exchange_correlation: PBE
     do_magnetization: false
     do_not_use_time_reversal: false
+    energy_accuracy_units: eV
+    energy_ewald_units: eV
+    energy_hartree_units: eV
+    energy_one_electron_units: eV
+    energy_units: eV
+    energy_xc_units: eV
     exit_status: 0
     fermi_energy: -4.881971815620302
     fermi_energy_units: eV
@@ -385,8 +405,9 @@ parameters:
       t_rev: '0'
     symmetries_units: crystal
     time_reversal_flag: true
-    total_number_of_scf_iterations: 9
+    total_number_of_scf_iterations: 0
     volume: 44.45541285717334
+    wall_time_seconds: 2.380792856216431
     wfc_cutoff: 272.113834506
     wfc_cutoff_units: eV
   restart_mode: from_scratch
diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py
index 7f5cbaa55..ba7b99d81 100644
--- a/tests/parsers/test_pw.py
+++ b/tests/parsers/test_pw.py
@@ -47,12 +47,12 @@ def test_pw_default(fixture_localhost, generate_calc_job_node, generate_parser,
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
     assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_trajectory' in results
 
     data_regression.check({
-        'output_kpoints': results['output_kpoints'].base.attributes.all,
+        'output_band': results['output_band'].base.attributes.all,
         'output_parameters': results['output_parameters'].get_dict(),
         'output_trajectory': results['output_trajectory'].base.attributes.all,
     })
@@ -462,7 +462,7 @@ def test_pw_failed_interrupted_stdout(
     assert calcfunction.is_failed, calcfunction.exit_status
     assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE.status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_trajectory' in results
     data_regression.check(results['output_parameters'].get_dict())
@@ -768,12 +768,12 @@ def test_pw_relax_success(fixture_localhost, generate_calc_job_node, generate_pa
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
     assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
     data_regression.check({
-        'output_kpoints': results['output_kpoints'].base.attributes.all,
+        'output_band': results['output_band'].base.attributes.all,
         'output_parameters': results['output_parameters'].get_dict(),
         'output_structure': results['output_structure'].base.attributes.all,
         'output_trajectory': results['output_trajectory'].base.attributes.all,
@@ -795,7 +795,7 @@ def test_pw_relax_failed_electronic(fixture_localhost, generate_calc_job_node, g
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -818,7 +818,7 @@ def test_pw_relax_failed_not_converged_nstep(
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -840,12 +840,12 @@ def test_pw_vcrelax_success(
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
     assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
     data_regression.check({
-        'output_kpoints': results['output_kpoints'].base.attributes.all,
+        'output_band': results['output_band'].base.attributes.all,
         'output_parameters': results['output_parameters'].get_dict(),
         'output_structure': results['output_structure'].base.attributes.all,
         'output_trajectory': results['output_trajectory'].base.attributes.all,
@@ -870,28 +870,27 @@ def test_pw_vcrelax_success_fractional(
 
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
-    assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
     data_regression.check({
-        'output_kpoints': results['output_kpoints'].base.attributes.all,
+        'output_band': results['output_band'].base.attributes.all,
         'output_parameters': results['output_parameters'].get_dict(),
         'output_structure': results['output_structure'].base.attributes.all,
         'output_trajectory': results['output_trajectory'].base.attributes.all,
     })
 
 
-def test_pw_vcrelax_success_rVV10(
+def test_pw_scf_success_rVV10(
     fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression
 ):
-    """Test a `vc-relax` rVV10 run that successfully converges."""
-    name = 'vcrelax_success_rVV10'
+    """Test a `scf` rVV10 run that successfully converges."""
+    name = 'scf_success_rVV10'
     entry_point_calc_job = 'quantumespresso.pw'
     entry_point_parser = 'quantumespresso.pw'
 
-    inputs = generate_inputs(calculation_type='vc-relax')
+    inputs = generate_inputs(calculation_type='scf')
     node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, inputs)
     parser = generate_parser(entry_point_parser)
     results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -903,7 +902,6 @@ def test_pw_vcrelax_success_rVV10(
     assert 'output_trajectory' in results
     data_regression.check({
         'energy_vdw': results['output_parameters']['energy_vdw'],
-        'array|stress': results['output_trajectory'].base.attributes.all['array|stress'],
     })
 
 
@@ -923,7 +921,7 @@ def test_pw_vcrelax_success_external_pressure(
     assert calcfunction.is_finished, calcfunction.exception
     assert calcfunction.is_finished_ok, calcfunction.exit_message
     assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1010,7 +1008,7 @@ def test_pw_vcrelax_failed_bfgs_history(fixture_localhost, generate_calc_job_nod
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1037,7 +1035,7 @@ def test_pw_vcrelax_failed_bfgs_history_already_converged(
 
     assert calcfunction.is_finished_ok, calcfunction.exit_status
     assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)]
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1060,7 +1058,7 @@ def test_pw_vcrelax_failed_bfgs_history_final_scf(
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1081,7 +1079,7 @@ def test_pw_vcrelax_failed_electronic(fixture_localhost, generate_calc_job_node,
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1104,7 +1102,7 @@ def test_pw_vcrelax_failed_electronic_final_scf(
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1127,7 +1125,7 @@ def test_pw_vcrelax_failed_not_converged_final_scf(
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
     assert 'output_trajectory' in results
@@ -1150,7 +1148,7 @@ def test_pw_vcrelax_failed_not_converged_nstep(
     assert calcfunction.is_failed
     assert calcfunction.exit_status == expected_exit_status
     assert orm.Log.collection.get_logs_for(node)
-    assert 'output_kpoints' in results
+    assert 'output_band' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
 
diff --git a/tests/parsers/test_pw/test_pw_default.yml b/tests/parsers/test_pw/test_pw_default.yml
index 987b31aa0..0d7234c76 100644
--- a/tests/parsers/test_pw/test_pw_default.yml
+++ b/tests/parsers/test_pw/test_pw_default.yml
@@ -1,7 +1,13 @@
-output_kpoints:
+output_band:
+  array|bands:
+  - 3
+  - 4
   array|kpoints:
   - 3
   - 3
+  array|occupations:
+  - 3
+  - 4
   array|weights:
   - 3
   cell:
@@ -14,48 +20,57 @@ output_kpoints:
   - - 0.0
     - 2.715
     - 2.715
+  label_numbers: []
+  labels: []
   pbc1: true
   pbc2: true
   pbc3: true
+  units: eV
 output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    scf_conv:
+      convergence_achieved: true
+      n_scf_steps: 6
+      scf_error: 2.157273144880249e-07
   creator_name: pwscf
-  creator_version: '6.1'
+  creator_version: '6.6'
   dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.19187541409156
-  energy_accuracy: 7.3470735316620004e-06
+  energy: -308.1921164161265
+  energy_accuracy: 5.850447441879e-06
   energy_accuracy_units: eV
-  energy_ewald: -228.56124874864287
+  energy_ewald: -228.56124979086937
   energy_ewald_units: eV
-  energy_hartree: 17.268075769566853
+  energy_hartree: 17.261456154012986
   energy_hartree_units: eV
-  energy_one_electron: 71.73308779934625
+  energy_one_electron: 71.73635575044175
   energy_one_electron_units: eV
-  energy_threshold: 3.84e-06
+  energy_threshold: 1.58e-08
   energy_units: eV
-  energy_xc: -168.63179023436172
+  energy_xc: -168.6286785890933
   energy_xc_units: eV
-  estimated_ram_per_process: 10.86
+  estimated_ram_per_process: 60.43
   estimated_ram_per_process_units: MB
-  estimated_ram_total: 11.35
-  estimated_ram_total_units: GB
-  fermi_energy: 6.5091589497144975
+  exit_status: 0
+  fermi_energy: 6.5084015165558915
   fermi_energy_units: eV
   fft_grid:
   - 36
   - 36
   - 36
-  format_name: qexml
-  format_version: 1.4.0
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
-  init_wall_time_seconds: 0.9
+  init_wall_time_seconds: 0.6
   inversion_symmetry: true
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
@@ -80,15 +95,15 @@ output_parameters:
   number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: 48
-  pp_check_flag: true
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 5
+  scf_iterations: 6
   smooth_fft_grid:
-  - 25
-  - 25
-  - 25
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
@@ -192,10 +207,10 @@ output_parameters:
     t_rev: '0'
   symmetries_units: crystal
   time_reversal_flag: true
-  total_number_of_scf_iterations: 5
-  volume: 40.02575174999999
-  wall_time: '         1.86s '
-  wall_time_seconds: 1.86
+  total_number_of_scf_iterations: 6
+  volume: 40.02575122514992
+  wall_time: '      1.46s '
+  wall_time_seconds: 1.460242033004761
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
@@ -224,7 +239,7 @@ output_trajectory:
   - 2
   - 3
   array|scf_accuracy:
-  - 5
+  - 6
   array|scf_iterations:
   - 1
   array|steps:
diff --git a/tests/parsers/test_pw/test_pw_default_xml_190304_.yml b/tests/parsers/test_pw/test_pw_default_xml_190304_.yml
index 073d50ca3..28a55da19 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_190304_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_190304_.yml
@@ -38,18 +38,18 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.19209487389907
+  energy: -308.19209489350624
   energy_accuracy: 7.3470735316620004e-06
   energy_accuracy_units: eV
-  energy_ewald: -228.56124874864287
+  energy_ewald: -228.5612487918352
   energy_ewald_units: eV
-  energy_hartree: 17.268104885747146
+  energy_hartree: 17.268104860594963
   energy_hartree_units: eV
   energy_one_electron: 71.73307378548377
   energy_one_electron_units: eV
   energy_threshold: 3.84e-06
   energy_units: eV
-  energy_xc: -168.63202466043015
+  energy_xc: -168.63202468460497
   energy_xc_units: eV
   estimated_ram_per_process: 60.62
   estimated_ram_per_process_units: MB
diff --git a/tests/parsers/test_pw/test_pw_default_xml_191206_.yml b/tests/parsers/test_pw/test_pw_default_xml_191206_.yml
index 726799ee2..752bbfa75 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_191206_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_191206_.yml
@@ -40,12 +40,12 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: true
   do_not_use_time_reversal: false
-  energy: -2143.1162137587985
+  energy: -2143.1162137378774
   energy_accuracy: 2.0408537587949997e-06
   energy_accuracy_units: eV
-  energy_ewald: -293.45435326949035
+  energy_ewald: -293.45435333463195
   energy_ewald_units: eV
-  energy_hartree: 0.7964846767295108
+  energy_hartree: 0.7964846306897443
   energy_hartree_units: eV
   energy_one_center_paw: -1886.914354775339
   energy_one_center_paw_units: eV
@@ -53,7 +53,7 @@ output_parameters:
   energy_one_electron_units: eV
   energy_threshold: 2.42e-08
   energy_units: eV
-  energy_xc: -141.14071798038765
+  energy_xc: -141.14071794261073
   energy_xc_units: eV
   estimated_ram_per_process: 1.83
   estimated_ram_per_process_units: MB
@@ -213,7 +213,7 @@ output_parameters:
   total_number_of_scf_iterations: 25
   volume: 66.4094599931859
   wall_time: '      8.52s '
-  wall_time_seconds: 8.52
+  wall_time_seconds: 8.517807006835938
   wfc_cutoff: 136.056917253
   wfc_cutoff_units: eV
 output_trajectory:
diff --git a/tests/parsers/test_pw/test_pw_default_xml_200420_.yml b/tests/parsers/test_pw/test_pw_default_xml_200420_.yml
index 64ed6dbb8..2c2e85bba 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_200420_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_200420_.yml
@@ -40,18 +40,18 @@ output_parameters:
   dft_exchange_correlation: rvv10
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.1140383401864
+  energy: -308.1140384038714
   energy_accuracy: 2.3129675933009997e-06
   energy_accuracy_units: eV
-  energy_ewald: -230.6425546779617
+  energy_ewald: -230.6425546117371
   energy_ewald_units: eV
-  energy_hartree: 16.95156030434301
+  energy_hartree: 16.95156030724784
   energy_hartree_units: eV
   energy_one_electron: 74.67765514038236
   energy_one_electron_units: eV
   energy_threshold: 2.85e-08
   energy_units: eV
-  energy_xc: -169.10069924300697
+  energy_xc: -169.10069929819952
   energy_xc_units: eV
   estimated_ram_per_process: 59.23
   estimated_ram_per_process_units: MB
@@ -210,7 +210,7 @@ output_parameters:
   total_number_of_scf_iterations: 6
   volume: 38.95192982448077
   wall_time: '      2.88s '
-  wall_time_seconds: 2.88
+  wall_time_seconds: 2.874652862548828
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
diff --git a/tests/parsers/test_pw/test_pw_default_xml_210716_.yml b/tests/parsers/test_pw/test_pw_default_xml_210716_.yml
index 95621d06a..1b3325c7c 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_210716_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_210716_.yml
@@ -40,18 +40,18 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.1921068469078
+  energy: -308.19210684159935
   energy_accuracy: 4.353821352096e-06
   energy_accuracy_units: eV
-  energy_ewald: -228.56124983709822
+  energy_ewald: -228.56124979086974
   energy_ewald_units: eV
-  energy_hartree: 17.26509231348533
+  energy_hartree: 17.26509233253608
   energy_hartree_units: eV
   energy_one_electron: 71.7346134055594
   energy_one_electron_units: eV
   energy_threshold: 4.7e-07
   energy_units: eV
-  energy_xc: -168.63056286491118
+  energy_xc: -168.63056284066548
   energy_xc_units: eV
   estimated_ram_per_process: 60.43
   estimated_ram_per_process_units: MB
@@ -210,7 +210,7 @@ output_parameters:
   total_number_of_scf_iterations: 5
   volume: 40.02575122514992
   wall_time: '      1.73s '
-  wall_time_seconds: 1.73
+  wall_time_seconds: 1.728860139846802
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
diff --git a/tests/parsers/test_pw/test_pw_default_xml_211101_.yml b/tests/parsers/test_pw/test_pw_default_xml_211101_.yml
index a490bf6f0..4b2a33727 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_211101_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_211101_.yml
@@ -41,12 +41,12 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -301.13084549623767
+  energy: -301.1308454569434
   energy_accuracy: 5.034105938361e-10
   energy_accuracy_units: eV
-  energy_ewald: -226.94264327872125
+  energy_ewald: -226.94264323150367
   energy_ewald_units: eV
-  energy_hartree: 20.06819216184004
+  energy_hartree: 20.068192142471858
   energy_hartree_units: eV
   energy_one_electron: 75.27409614801627
   energy_one_electron_units: eV
@@ -54,7 +54,7 @@ output_parameters:
   energy_smearing_units: eV
   energy_threshold: 9.09e-11
   energy_units: eV
-  energy_xc: -169.5304905273728
+  energy_xc: -169.53049050297713
   energy_xc_units: eV
   estimated_ram_per_process: 66.37
   estimated_ram_per_process_units: MB
@@ -137,7 +137,7 @@ output_parameters:
   total_number_of_scf_iterations: 9
   volume: 40.888292209588194
   wall_time: '      1.96s '
-  wall_time_seconds: 1.96
+  wall_time_seconds: 1.952980041503906
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
diff --git a/tests/parsers/test_pw/test_pw_default_xml_220603_.yml b/tests/parsers/test_pw/test_pw_default_xml_220603_.yml
index 940d28ce9..1b5d9af4d 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_220603_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_220603_.yml
@@ -41,12 +41,12 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.21974803416
+  energy: -308.2197480972082
   energy_accuracy: 3.4014229313250003e-09
   energy_accuracy_units: eV
-  energy_ewald: -226.94264327872125
+  energy_ewald: -226.94264323150367
   energy_ewald_units: eV
-  energy_hartree: 17.515728066976855
+  energy_hartree: 17.515728022493477
   energy_hartree_units: eV
   energy_one_electron: 69.50328254769163
   energy_one_electron_units: eV
@@ -54,7 +54,7 @@ output_parameters:
   energy_smearing_units: eV
   energy_threshold: 3.46e-11
   energy_units: eV
-  energy_xc: -168.29643006975684
+  energy_xc: -168.2964300631879
   energy_xc_units: eV
   fermi_energy: 6.6793
   fermi_energy_units: eV
@@ -143,10 +143,12 @@ output_parameters:
   total_number_of_scf_iterations: 8
   volume: 40.888292209588194
   wall_time: '      2.02s '
-  wall_time_seconds: 2.02
+  wall_time_seconds: 2.017408132553101
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
+  array|atomic_species_name:
+  - 2
   array|cells:
   - 1
   - 3
diff --git a/tests/parsers/test_pw/test_pw_default_xml_230310_.yml b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml
index 9866ad8e0..0f4493b77 100644
--- a/tests/parsers/test_pw/test_pw_default_xml_230310_.yml
+++ b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml
@@ -40,22 +40,20 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -5389.18165070053
+  energy: -5389.181650709915
   energy_accuracy: 1.904796841542e-09
   energy_accuracy_units: eV
-  energy_ewald: -2871.643067443084
+  energy_ewald: -2871.643067420251
   energy_ewald_units: eV
-  energy_hartree: 2004.5207643671479
+  energy_hartree: 2004.5207643468418
   energy_hartree_units: eV
-  energy_hubbard: 2.348695187373217
-  energy_hubbard_units: eV
   energy_one_center_paw: -259.01286986126746
   energy_one_center_paw_units: eV
   energy_one_electron: -3570.764777984203
   energy_one_electron_units: eV
   energy_threshold: 1.62e-11
   energy_units: eV
-  energy_xc: -694.6303949664962
+  energy_xc: -694.630394975526
   energy_xc_units: eV
   estimated_ram_per_process: 12.95
   estimated_ram_per_process_units: MB
@@ -153,7 +151,7 @@ output_parameters:
   total_number_of_scf_iterations: 25
   volume: 32.172251504341325
   wall_time: '   1m40.44s '
-  wall_time_seconds: 100.44
+  wall_time_seconds: 100.4280431270599
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
@@ -171,8 +169,6 @@ output_trajectory:
   - 1
   array|energy_hartree:
   - 1
-  array|energy_hubbard:
-  - 1
   array|energy_one_center_paw:
   - 1
   array|energy_one_electron:
diff --git a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml
index cf7006368..d41ec985f 100644
--- a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml
+++ b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml
@@ -1,39 +1,47 @@
 beta_real_space: false
 charge_density: ./charge-density.dat
 constraint_mag: 0
+convergence_info:
+  scf_conv:
+    convergence_achieved: true
+    n_scf_steps: 6
+    scf_error: 2.157273144880249e-07
 creator_name: pwscf
-creator_version: '6.1'
+creator_version: '6.6'
 dft_exchange_correlation: PBE
+do_magnetization: false
 do_not_use_time_reversal: false
-energy: -308.19187541409156
+energy: -308.1921164161265
 energy_accuracy: 7.3470735316620004e-06
 energy_accuracy_units: eV
-energy_ewald: -228.56124874864287
+energy_ewald: -228.56124979086937
 energy_ewald_units: eV
-energy_hartree: 17.268075769566853
+energy_hartree: 17.261456154012986
 energy_hartree_units: eV
 energy_one_electron: 71.73308779934625
 energy_one_electron_units: eV
 energy_threshold: 3.84e-06
 energy_units: eV
-energy_xc: -168.63179023436172
+energy_xc: -168.6286785890933
 energy_xc_units: eV
 estimated_ram_per_process: 10.86
 estimated_ram_per_process_units: MB
-fermi_energy: 6.5091589497144975
+exit_status: 0
+fermi_energy: 6.5084015165558915
 fermi_energy_units: eV
 fft_grid:
 - 36
 - 36
 - 36
-format_name: qexml
-format_version: 1.4.0
+format_name: QEXSD
+format_version: 20.04.20
 has_dipole_correction: false
 has_electric_field: false
 init_wall_time_seconds: 0.9
-inversion_symmetry: true
+inversion_symmetry: false
+lattice_symmetries: []
 lda_plus_u_calculation: false
-lkpoint_dir: true
+lkpoint_dir: false
 lsda: false
 magnetization_angle1:
 - 0.0
@@ -52,125 +60,30 @@ non_colinear_calculation: false
 number_of_atomic_wfc: 8
 number_of_atoms: 2
 number_of_bands: 4
-number_of_bravais_symmetries: 48
+number_of_bravais_symmetries: null
 number_of_electrons: 8.0
 number_of_k_points: 3
 number_of_species: 1
 number_of_spin_components: 1
-number_of_symmetries: 48
-pp_check_flag: true
+number_of_symmetries: null
+occupations: fixed
 q_real_space: false
 rho_cutoff: 3265.366014072
 rho_cutoff_units: eV
-scf_iterations: 5
+scf_iterations: 6
 smooth_fft_grid:
-- 25
-- 25
-- 25
+- 32
+- 32
+- 32
 spin_orbit_calculation: false
 spin_orbit_domag: false
 starting_magnetization:
 - 0.0
-symmetries:
-- symmetry_number: 0
-  t_rev: '0'
-- symmetry_number: 1
-  t_rev: '0'
-- symmetry_number: 2
-  t_rev: '0'
-- symmetry_number: 3
-  t_rev: '0'
-- symmetry_number: 4
-  t_rev: '0'
-- symmetry_number: 5
-  t_rev: '0'
-- symmetry_number: 6
-  t_rev: '0'
-- symmetry_number: 7
-  t_rev: '0'
-- symmetry_number: 8
-  t_rev: '0'
-- symmetry_number: 9
-  t_rev: '0'
-- symmetry_number: 10
-  t_rev: '0'
-- symmetry_number: 11
-  t_rev: '0'
-- symmetry_number: 12
-  t_rev: '0'
-- symmetry_number: 13
-  t_rev: '0'
-- symmetry_number: 14
-  t_rev: '0'
-- symmetry_number: 15
-  t_rev: '0'
-- symmetry_number: 16
-  t_rev: '0'
-- symmetry_number: 17
-  t_rev: '0'
-- symmetry_number: 18
-  t_rev: '0'
-- symmetry_number: 19
-  t_rev: '0'
-- symmetry_number: 20
-  t_rev: '0'
-- symmetry_number: 21
-  t_rev: '0'
-- symmetry_number: 22
-  t_rev: '0'
-- symmetry_number: 23
-  t_rev: '0'
-- symmetry_number: 32
-  t_rev: '0'
-- symmetry_number: 33
-  t_rev: '0'
-- symmetry_number: 34
-  t_rev: '0'
-- symmetry_number: 35
-  t_rev: '0'
-- symmetry_number: 36
-  t_rev: '0'
-- symmetry_number: 37
-  t_rev: '0'
-- symmetry_number: 38
-  t_rev: '0'
-- symmetry_number: 39
-  t_rev: '0'
-- symmetry_number: 40
-  t_rev: '0'
-- symmetry_number: 41
-  t_rev: '0'
-- symmetry_number: 42
-  t_rev: '0'
-- symmetry_number: 43
-  t_rev: '0'
-- symmetry_number: 44
-  t_rev: '0'
-- symmetry_number: 45
-  t_rev: '0'
-- symmetry_number: 46
-  t_rev: '0'
-- symmetry_number: 47
-  t_rev: '0'
-- symmetry_number: 48
-  t_rev: '0'
-- symmetry_number: 49
-  t_rev: '0'
-- symmetry_number: 50
-  t_rev: '0'
-- symmetry_number: 51
-  t_rev: '0'
-- symmetry_number: 52
-  t_rev: '0'
-- symmetry_number: 53
-  t_rev: '0'
-- symmetry_number: 54
-  t_rev: '0'
-- symmetry_number: 55
-  t_rev: '0'
+symmetries: []
 symmetries_units: crystal
 time_reversal_flag: true
-total_number_of_scf_iterations: 5
-volume: 40.02575174999999
+total_number_of_scf_iterations: 6
+volume: 40.02575122514992
+wall_time_seconds: 1.460242033004761
 wfc_cutoff: 408.170751759
 wfc_cutoff_units: eV
diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml
index 6c8663fbf..20b388392 100644
--- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml
+++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml
@@ -2,26 +2,48 @@ output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    opt_conv:
+      convergence_achieved: false
+      grad_norm: 0.0
+      n_opt_steps: 0
+    scf_conv:
+      convergence_achieved: false
+      n_scf_steps: 1
+      scf_error: 0.0422356949316049
   creator_name: pwscf
-  creator_version: '6.1'
+  creator_version: '6.6'
   dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  estimated_ram_per_process: 10.86
+  energy: -308.2279513772115
+  energy_accuracy_units: eV
+  energy_ewald: -221.151657942158
+  energy_ewald_units: eV
+  energy_hartree: 17.146885304770123
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc: -166.4568154219947
+  energy_xc_units: eV
+  estimated_ram_per_process: 72.79
   estimated_ram_per_process_units: MB
-  fermi_energy: 6.506310350624009
+  exit_status: 0
+  fermi_energy: 4.775189577556322
   fermi_energy_units: eV
   fft_grid:
-  - 36
-  - 36
-  - 36
-  format_name: qexml
-  format_version: 1.4.0
+  - 40
+  - 40
+  - 40
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
-  init_wall_time_seconds: 0.8
+  init_wall_time_seconds: 1.1
   inversion_symmetry: true
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
@@ -46,15 +68,15 @@ output_parameters:
   number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: 48
-  pp_check_flag: false
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 12
+  scf_iterations: 1
   smooth_fft_grid:
-  - 25
-  - 25
-  - 25
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
@@ -158,10 +180,10 @@ output_parameters:
     t_rev: '0'
   symmetries_units: crystal
   time_reversal_flag: true
-  total_number_of_scf_iterations: 12
-  volume: 40.02575174999999
-  wall_time: '         3.42s '
-  wall_time_seconds: 3.42
+  total_number_of_scf_iterations: 1
+  volume: 44.18518721311423
+  wall_time: '      1.32s '
+  wall_time_seconds: 1.32125997543335
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
@@ -171,12 +193,20 @@ output_trajectory:
   - 1
   - 3
   - 3
+  array|energy:
+  - 1
+  array|energy_ewald:
+  - 1
+  array|energy_hartree:
+  - 1
+  array|energy_xc:
+  - 1
   array|positions:
   - 1
   - 2
   - 3
   array|scf_accuracy:
-  - 12
+  - 1
   array|scf_iterations:
   - 1
   array|steps:
diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml
index cb493bffd..2ca93240c 100644
--- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml
+++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml
@@ -1,13 +1,213 @@
-output_parameters: {}
+output_parameters:
+  beta_real_space: false
+  charge_density: ./charge-density.dat
+  constraint_mag: 0
+  convergence_info:
+    opt_conv:
+      convergence_achieved: false
+      grad_norm: 0.0
+      n_opt_steps: 0
+    scf_conv:
+      convergence_achieved: false
+      n_scf_steps: 1
+      scf_error: 0.0422356949316049
+  creator_name: pwscf
+  creator_version: '6.6'
+  dft_exchange_correlation: PBE
+  do_magnetization: false
+  do_not_use_time_reversal: false
+  energy: -308.2279513772115
+  energy_accuracy_units: eV
+  energy_ewald: -221.151657942158
+  energy_ewald_units: eV
+  energy_hartree: 17.146885304770123
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc: -166.4568154219947
+  energy_xc_units: eV
+  estimated_ram_per_process: 72.79
+  estimated_ram_per_process_units: MB
+  exit_status: 0
+  fermi_energy: 4.775189577556322
+  fermi_energy_units: eV
+  fft_grid:
+  - 40
+  - 40
+  - 40
+  format_name: QEXSD
+  format_version: 20.04.20
+  has_dipole_correction: false
+  has_electric_field: false
+  init_wall_time_seconds: 1.1
+  inversion_symmetry: true
+  lattice_symmetries: []
+  lda_plus_u_calculation: false
+  lkpoint_dir: false
+  lsda: false
+  magnetization_angle1:
+  - 0.0
+  magnetization_angle2:
+  - 0.0
+  monkhorst_pack_grid:
+  - 2
+  - 2
+  - 2
+  monkhorst_pack_offset:
+  - 0
+  - 0
+  - 0
+  no_time_rev_operations: false
+  non_colinear_calculation: false
+  number_of_atomic_wfc: 8
+  number_of_atoms: 2
+  number_of_bands: 4
+  number_of_bravais_symmetries: 48
+  number_of_electrons: 8.0
+  number_of_k_points: 3
+  number_of_species: 1
+  number_of_spin_components: 1
+  number_of_symmetries: 48
+  occupations: fixed
+  q_real_space: false
+  rho_cutoff: 3265.366014072
+  rho_cutoff_units: eV
+  scf_iterations: 1
+  smooth_fft_grid:
+  - 32
+  - 32
+  - 32
+  spin_orbit_calculation: false
+  spin_orbit_domag: false
+  starting_magnetization:
+  - 0.0
+  symmetries:
+  - symmetry_number: 0
+    t_rev: '0'
+  - symmetry_number: 1
+    t_rev: '0'
+  - symmetry_number: 2
+    t_rev: '0'
+  - symmetry_number: 3
+    t_rev: '0'
+  - symmetry_number: 4
+    t_rev: '0'
+  - symmetry_number: 5
+    t_rev: '0'
+  - symmetry_number: 6
+    t_rev: '0'
+  - symmetry_number: 7
+    t_rev: '0'
+  - symmetry_number: 8
+    t_rev: '0'
+  - symmetry_number: 9
+    t_rev: '0'
+  - symmetry_number: 10
+    t_rev: '0'
+  - symmetry_number: 11
+    t_rev: '0'
+  - symmetry_number: 12
+    t_rev: '0'
+  - symmetry_number: 13
+    t_rev: '0'
+  - symmetry_number: 14
+    t_rev: '0'
+  - symmetry_number: 15
+    t_rev: '0'
+  - symmetry_number: 16
+    t_rev: '0'
+  - symmetry_number: 17
+    t_rev: '0'
+  - symmetry_number: 18
+    t_rev: '0'
+  - symmetry_number: 19
+    t_rev: '0'
+  - symmetry_number: 20
+    t_rev: '0'
+  - symmetry_number: 21
+    t_rev: '0'
+  - symmetry_number: 22
+    t_rev: '0'
+  - symmetry_number: 23
+    t_rev: '0'
+  - symmetry_number: 32
+    t_rev: '0'
+  - symmetry_number: 33
+    t_rev: '0'
+  - symmetry_number: 34
+    t_rev: '0'
+  - symmetry_number: 35
+    t_rev: '0'
+  - symmetry_number: 36
+    t_rev: '0'
+  - symmetry_number: 37
+    t_rev: '0'
+  - symmetry_number: 38
+    t_rev: '0'
+  - symmetry_number: 39
+    t_rev: '0'
+  - symmetry_number: 40
+    t_rev: '0'
+  - symmetry_number: 41
+    t_rev: '0'
+  - symmetry_number: 42
+    t_rev: '0'
+  - symmetry_number: 43
+    t_rev: '0'
+  - symmetry_number: 44
+    t_rev: '0'
+  - symmetry_number: 45
+    t_rev: '0'
+  - symmetry_number: 46
+    t_rev: '0'
+  - symmetry_number: 47
+    t_rev: '0'
+  - symmetry_number: 48
+    t_rev: '0'
+  - symmetry_number: 49
+    t_rev: '0'
+  - symmetry_number: 50
+    t_rev: '0'
+  - symmetry_number: 51
+    t_rev: '0'
+  - symmetry_number: 52
+    t_rev: '0'
+  - symmetry_number: 53
+    t_rev: '0'
+  - symmetry_number: 54
+    t_rev: '0'
+  - symmetry_number: 55
+    t_rev: '0'
+  symmetries_units: crystal
+  time_reversal_flag: true
+  total_number_of_scf_iterations: 1
+  volume: 44.18518721311423
+  wall_time_seconds: 1.32125997543335
+  wfc_cutoff: 408.170751759
+  wfc_cutoff_units: eV
 output_trajectory:
+  array|atomic_species_name:
+  - 2
   array|cells:
   - 1
   - 3
   - 3
+  array|energy:
+  - 1
+  array|energy_ewald:
+  - 1
+  array|energy_hartree:
+  - 1
+  array|energy_xc:
+  - 1
   array|positions:
   - 1
   - 2
   - 3
+  array|scf_accuracy:
+  - 1
+  array|scf_iterations:
+  - 1
   array|steps:
   - 1
   symbols:
diff --git a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml
index d253ca636..66e786d5b 100644
--- a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml
+++ b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml
@@ -2,27 +2,45 @@ output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    scf_conv:
+      convergence_achieved: false
+      n_scf_steps: 2
+      scf_error: 0.0030898963854054
   creator_name: pwscf
-  creator_version: '6.1'
+  creator_version: '6.6'
   dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  energy_threshold: 6.69e-05
-  estimated_ram_per_process: 10.86
+  energy: -308.1663003242467
+  energy_accuracy_units: eV
+  energy_ewald: -228.56124979086937
+  energy_ewald_units: eV
+  energy_hartree: 17.584863569907426
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_threshold: 0.00122
+  energy_units: eV
+  energy_xc: -168.81401165062877
+  energy_xc_units: eV
+  estimated_ram_per_process: 60.43
   estimated_ram_per_process_units: MB
-  fermi_energy: 6.551119364541959
+  exit_status: 0
+  fermi_energy: 6.3675980839899
   fermi_energy_units: eV
   fft_grid:
   - 36
   - 36
   - 36
-  format_name: qexml
-  format_version: 1.4.0
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
-  init_wall_time_seconds: 0.9
-  inversion_symmetry: true
+  init_wall_time_seconds: 0.6
+  inversion_symmetry: false
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
@@ -41,128 +59,32 @@ output_parameters:
   number_of_atomic_wfc: 8
   number_of_atoms: 2
   number_of_bands: 4
-  number_of_bravais_symmetries: 48
+  number_of_bravais_symmetries: null
   number_of_electrons: 8.0
   number_of_k_points: 3
   number_of_species: 1
   number_of_spin_components: 1
-  number_of_symmetries: 48
-  pp_check_flag: false
+  number_of_symmetries: null
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 3
+  scf_iterations: 2
   smooth_fft_grid:
-  - 25
-  - 25
-  - 25
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
   - 0.0
-  symmetries:
-  - symmetry_number: 0
-    t_rev: '0'
-  - symmetry_number: 1
-    t_rev: '0'
-  - symmetry_number: 2
-    t_rev: '0'
-  - symmetry_number: 3
-    t_rev: '0'
-  - symmetry_number: 4
-    t_rev: '0'
-  - symmetry_number: 5
-    t_rev: '0'
-  - symmetry_number: 6
-    t_rev: '0'
-  - symmetry_number: 7
-    t_rev: '0'
-  - symmetry_number: 8
-    t_rev: '0'
-  - symmetry_number: 9
-    t_rev: '0'
-  - symmetry_number: 10
-    t_rev: '0'
-  - symmetry_number: 11
-    t_rev: '0'
-  - symmetry_number: 12
-    t_rev: '0'
-  - symmetry_number: 13
-    t_rev: '0'
-  - symmetry_number: 14
-    t_rev: '0'
-  - symmetry_number: 15
-    t_rev: '0'
-  - symmetry_number: 16
-    t_rev: '0'
-  - symmetry_number: 17
-    t_rev: '0'
-  - symmetry_number: 18
-    t_rev: '0'
-  - symmetry_number: 19
-    t_rev: '0'
-  - symmetry_number: 20
-    t_rev: '0'
-  - symmetry_number: 21
-    t_rev: '0'
-  - symmetry_number: 22
-    t_rev: '0'
-  - symmetry_number: 23
-    t_rev: '0'
-  - symmetry_number: 32
-    t_rev: '0'
-  - symmetry_number: 33
-    t_rev: '0'
-  - symmetry_number: 34
-    t_rev: '0'
-  - symmetry_number: 35
-    t_rev: '0'
-  - symmetry_number: 36
-    t_rev: '0'
-  - symmetry_number: 37
-    t_rev: '0'
-  - symmetry_number: 38
-    t_rev: '0'
-  - symmetry_number: 39
-    t_rev: '0'
-  - symmetry_number: 40
-    t_rev: '0'
-  - symmetry_number: 41
-    t_rev: '0'
-  - symmetry_number: 42
-    t_rev: '0'
-  - symmetry_number: 43
-    t_rev: '0'
-  - symmetry_number: 44
-    t_rev: '0'
-  - symmetry_number: 45
-    t_rev: '0'
-  - symmetry_number: 46
-    t_rev: '0'
-  - symmetry_number: 47
-    t_rev: '0'
-  - symmetry_number: 48
-    t_rev: '0'
-  - symmetry_number: 49
-    t_rev: '0'
-  - symmetry_number: 50
-    t_rev: '0'
-  - symmetry_number: 51
-    t_rev: '0'
-  - symmetry_number: 52
-    t_rev: '0'
-  - symmetry_number: 53
-    t_rev: '0'
-  - symmetry_number: 54
-    t_rev: '0'
-  - symmetry_number: 55
-    t_rev: '0'
+  symmetries: []
   symmetries_units: crystal
   time_reversal_flag: true
-  total_number_of_scf_iterations: 3
-  volume: 40.02575174999999
-  wall_time: '         1.51s '
-  wall_time_seconds: 1.51
+  total_number_of_scf_iterations: 2
+  volume: 40.02575122514992
+  wall_time: '      0.77s '
+  wall_time_seconds: 0.7707970142364502
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
@@ -172,14 +94,22 @@ output_trajectory:
   - 1
   - 3
   - 3
+  array|energy:
+  - 1
+  array|energy_ewald:
+  - 1
+  array|energy_hartree:
+  - 1
   array|energy_threshold:
   - 1
+  array|energy_xc:
+  - 1
   array|positions:
   - 1
   - 2
   - 3
   array|scf_accuracy:
-  - 3
+  - 2
   array|scf_iterations:
   - 1
   array|steps:
diff --git a/tests/parsers/test_pw/test_pw_initialization_xml_new.yml b/tests/parsers/test_pw/test_pw_initialization_xml_new.yml
index 94c450111..f99a94c0e 100644
--- a/tests/parsers/test_pw/test_pw_initialization_xml_new.yml
+++ b/tests/parsers/test_pw/test_pw_initialization_xml_new.yml
@@ -12,6 +12,12 @@ output_parameters:
   dft_exchange_correlation: PBE
   do_magnetization: false
   do_not_use_time_reversal: false
+  energy_accuracy_units: eV
+  energy_ewald_units: eV
+  energy_hartree_units: eV
+  energy_one_electron_units: eV
+  energy_units: eV
+  energy_xc_units: eV
   estimated_ram_per_process: 60.62
   estimated_ram_per_process_units: MB
   exit_status: 0
@@ -25,7 +31,6 @@ output_parameters:
   has_dipole_correction: false
   has_electric_field: false
   inversion_symmetry: true
-  lattice_parameter_initial: 3.8396039900873213
   lattice_symmetries: []
   lda_plus_u_calculation: false
   lkpoint_dir: false
@@ -55,6 +60,7 @@ output_parameters:
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
+  scf_iterations: 0
   smooth_fft_grid:
   - 32
   - 32
@@ -162,9 +168,10 @@ output_parameters:
     t_rev: '0'
   symmetries_units: crystal
   time_reversal_flag: true
-  volume: 40.02575697370363
+  total_number_of_scf_iterations: 0
+  volume: 40.02575174999999
   wall_time: '      0.53s '
-  wall_time_seconds: 0.53
+  wall_time_seconds: 0.5325949192047119
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_trajectory:
@@ -178,6 +185,8 @@ output_trajectory:
   - 1
   - 2
   - 3
+  array|scf_iterations:
+  - 1
   array|steps:
   - 1
   symbols:
diff --git a/tests/parsers/test_pw/test_pw_relax_success.yml b/tests/parsers/test_pw/test_pw_relax_success.yml
index 79977940c..a369902b0 100644
--- a/tests/parsers/test_pw/test_pw_relax_success.yml
+++ b/tests/parsers/test_pw/test_pw_relax_success.yml
@@ -1,60 +1,81 @@
-output_kpoints:
+output_band:
+  array|bands:
+  - 3
+  - 4
   array|kpoints:
   - 3
   - 3
+  array|occupations:
+  - 3
+  - 4
   array|weights:
   - 3
   cell:
-  - - 2.715
-    - 2.715
+  - - 0.0
+    - 2.7149999762329076
+    - 2.7149999762329076
+  - - 2.7149999762329076
     - 0.0
-  - - 2.715
+    - 2.7149999762329076
+  - - 2.7149999762329076
+    - 2.7149999762329076
     - 0.0
-    - 2.715
-  - - 0.0
-    - 2.715
-    - 2.715
+  label_numbers: []
+  labels: []
   pbc1: true
   pbc2: true
   pbc3: true
+  units: eV
 output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    opt_conv:
+      convergence_achieved: true
+      grad_norm: 0.0
+      n_opt_steps: 0
+    scf_conv:
+      convergence_achieved: true
+      n_scf_steps: 6
+      scf_error: 2.157376679264713e-07
   creator_name: pwscf
-  creator_version: '6.1'
+  creator_version: '6.6'
   dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.19187541409156
-  energy_accuracy: 7.3470735316620004e-06
+  energy: -308.1921163834538
+  energy_accuracy: 5.850447441879e-06
   energy_accuracy_units: eV
-  energy_ewald: -228.56124874864287
+  energy_ewald: -228.56125079265013
   energy_ewald_units: eV
-  energy_hartree: 17.268075769566853
+  energy_hartree: 17.2614555091592
   energy_hartree_units: eV
-  energy_one_electron: 71.73308779934625
+  energy_one_electron: 71.73635738312475
   energy_one_electron_units: eV
-  energy_threshold: 3.84e-06
+  energy_threshold: 1.58e-08
   energy_units: eV
-  energy_xc: -168.63179023436172
+  energy_xc: -168.6286785361748
   energy_xc_units: eV
-  estimated_ram_per_process: 10.86
+  estimated_ram_per_process: 61.08
   estimated_ram_per_process_units: MB
-  fermi_energy: 6.5091589497144975
+  exit_status: 0
+  fermi_energy: 6.508401654107617
   fermi_energy_units: eV
   fft_grid:
   - 36
   - 36
   - 36
   forces_units: ev / angstrom
-  format_name: qexml
-  format_version: 1.4.0
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
-  init_wall_time_seconds: 0.9
+  init_wall_time_seconds: 0.6
   inversion_symmetry: true
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
@@ -79,15 +100,15 @@ output_parameters:
   number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: 48
-  pp_check_flag: true
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 5
+  scf_iterations: 6
   smooth_fft_grid:
-  - 25
-  - 25
-  - 25
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
@@ -193,23 +214,23 @@ output_parameters:
   time_reversal_flag: true
   total_force: 0.0
   total_force_units: ev / angstrom
-  total_number_of_scf_iterations: 5
-  volume: 40.02575174999999
-  wall_time: '         2.04s '
-  wall_time_seconds: 2.04
+  total_number_of_scf_iterations: 6
+  volume: 40.02575069884449
+  wall_time: '      1.22s '
+  wall_time_seconds: 1.218951940536499
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_structure:
   cell:
-  - - 2.715
-    - 2.715
+  - - 0.0
+    - 2.7149999762329076
+    - 2.7149999762329076
+  - - 2.7149999762329076
     - 0.0
-  - - 2.715
+    - 2.7149999762329076
+  - - 2.7149999762329076
+    - 2.7149999762329076
     - 0.0
-    - 2.715
-  - - 0.0
-    - 2.715
-    - 2.715
   kinds:
   - mass: 28.0855
     name: Si
@@ -228,9 +249,9 @@ output_structure:
     - 0.0
   - kind_name: Si
     position:
-    - 1.3575000000000002
-    - 1.3575000000000002
-    - 1.3575000000000002
+    - 1.3574999881664542
+    - 1.3574999881664542
+    - 1.3574999881664542
 output_trajectory:
   array|atomic_species_name:
   - 2
@@ -261,7 +282,7 @@ output_trajectory:
   - 2
   - 3
   array|scf_accuracy:
-  - 5
+  - 6
   array|scf_iterations:
   - 1
   array|steps:
diff --git a/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml b/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml
new file mode 100644
index 000000000..31d8bff54
--- /dev/null
+++ b/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml
@@ -0,0 +1 @@
+energy_vdw: 0.7336838971512981
diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success.yml b/tests/parsers/test_pw/test_pw_vcrelax_success.yml
index 52ef31165..be311983b 100644
--- a/tests/parsers/test_pw/test_pw_vcrelax_success.yml
+++ b/tests/parsers/test_pw/test_pw_vcrelax_success.yml
@@ -1,61 +1,81 @@
-output_kpoints:
+output_band:
+  array|bands:
+  - 3
+  - 4
   array|kpoints:
   - 3
   - 3
+  array|occupations:
+  - 3
+  - 4
   array|weights:
   - 3
   cell:
-  - - 2.8059133216627536
-    - 2.8059133216627536
-    - 2.1342944945611053e-17
-  - - 2.8059133216627536
-    - -1.1843856200479636e-17
-    - 2.8059133216627536
-  - - -4.5189157852047574e-17
-    - 2.8059133216627536
-    - 2.8059133216627536
+  - - -8.606026187746394e-20
+    - 2.8068842141104207
+    - 2.8068842141104207
+  - - 2.8068842141104207
+    - -2.8686753959154644e-20
+    - 2.8068842141104207
+  - - 2.8068842141104207
+    - 2.8068842141104207
+    - 0.0
+  label_numbers: []
+  labels: []
   pbc1: true
   pbc2: true
   pbc3: true
+  units: eV
 output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    opt_conv:
+      convergence_achieved: true
+      grad_norm: 0.0
+      n_opt_steps: 1
+    scf_conv:
+      convergence_achieved: true
+      n_scf_steps: 5
+      scf_error: 2.358950167664496e-07
   creator_name: pwscf
-  creator_version: 6.3max
+  creator_version: '6.6'
   dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -308.3121739470744
-  energy_accuracy: 6.122561276385e-08
+  energy: -308.3121796951208
+  energy_accuracy: 6.3946751108909995e-06
   energy_accuracy_units: eV
-  energy_ewald: -221.15572339658908
+  energy_ewald: -221.07922633153936
   energy_ewald_units: eV
-  energy_hartree: 18.421983056375336
+  energy_hartree: 18.436435137719627
   energy_hartree_units: eV
-  energy_one_electron: 61.4159899971455
+  energy_one_electron: 61.30947947215701
   energy_one_electron_units: eV
-  energy_threshold: 1.31e-08
+  energy_threshold: 1.57e-07
   energy_units: eV
-  energy_xc: -166.9944236040062
+  energy_xc: -166.97886803622794
   energy_xc_units: eV
-  estimated_ram_per_process: 73.31
+  estimated_ram_per_process: 73.36
   estimated_ram_per_process_units: MB
-  fermi_energy: 5.5028738393871865
+  exit_status: 0
+  fermi_energy: 5.490213266317283
   fermi_energy_units: eV
   fft_grid:
   - 40
   - 40
   - 40
-  final_scf: true
   forces_units: ev / angstrom
-  format_name: qexml
-  format_version: 1.4.0
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
-  init_wall_time_seconds: 2.1
+  init_wall_time_seconds: 2.2
   inversion_symmetry: true
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
@@ -71,7 +91,7 @@ output_parameters:
   - 0
   no_time_rev_operations: false
   non_colinear_calculation: false
-  number_ionic_steps: 3
+  number_ionic_steps: 1
   number_of_atomic_wfc: 8
   number_of_atoms: 2
   number_of_bands: 4
@@ -81,15 +101,15 @@ output_parameters:
   number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: 48
-  pp_check_flag: true
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 6
+  scf_iterations: 5
   smooth_fft_grid:
-  - 27
-  - 27
-  - 27
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
@@ -196,23 +216,23 @@ output_parameters:
   time_reversal_flag: true
   total_force: 0.0
   total_force_units: ev / angstrom
-  total_number_of_scf_iterations: 29
-  volume: 44.182750516430445
-  wall_time: '        21.66s '
-  wall_time_seconds: 21.66
+  total_number_of_scf_iterations: 11
+  volume: 44.22863027665892
+  wall_time: '     12.50s '
+  wall_time_seconds: 12.50025296211243
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_structure:
   cell:
-  - - 2.8059133216627536
-    - 2.8059133216627536
-    - 2.1342944945611053e-17
-  - - 2.8059133216627536
-    - -1.1843856200479636e-17
-    - 2.8059133216627536
-  - - -4.5189157852047574e-17
-    - 2.8059133216627536
-    - 2.8059133216627536
+  - - -8.606026187746394e-20
+    - 2.8068842141104207
+    - 2.8068842141104207
+  - - 2.8068842141104207
+    - -2.8686753959154644e-20
+    - 2.8068842141104207
+  - - 2.8068842141104207
+    - 2.8068842141104207
+    - 0.0
   kinds:
   - mass: 28.0855
     name: Si
@@ -226,55 +246,55 @@ output_structure:
   sites:
   - kind_name: Si
     position:
-    - -2.931098243101408e-50
-    - 0.0
-    - 3.639991537061969e-33
+    - -4.0306767595656285e-28
+    - 4.0306767595656285e-28
+    - -4.03067675956563e-28
   - kind_name: Si
     position:
-    - 1.4029566608313766
-    - 1.4029566608313766
-    - 1.4029566608313766
+    - 1.4034421072052292
+    - 1.4034421072052292
+    - 1.4034421072052292
 output_trajectory:
   array|atomic_species_name:
   - 2
   array|cells:
-  - 4
+  - 2
   - 3
   - 3
   array|energy:
-  - 5
+  - 3
   array|energy_accuracy:
-  - 5
+  - 3
   array|energy_ewald:
-  - 5
+  - 3
   array|energy_hartree:
-  - 5
+  - 3
   array|energy_one_electron:
-  - 5
+  - 3
   array|energy_threshold:
-  - 5
+  - 3
   array|energy_xc:
-  - 5
+  - 3
   array|forces:
-  - 5
+  - 3
   - 2
   - 3
   array|positions:
-  - 4
+  - 2
   - 2
   - 3
   array|scf_accuracy:
-  - 29
+  - 11
   array|scf_iterations:
-  - 5
+  - 3
   array|steps:
-  - 4
+  - 2
   array|stress:
-  - 5
+  - 3
   - 3
   - 3
   array|total_force:
-  - 5
+  - 3
   symbols:
   - Si
   - Si
diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml b/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml
index 70e108d99..019d5ff2b 100644
--- a/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml
+++ b/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml
@@ -1,70 +1,90 @@
-output_kpoints:
+output_band:
+  array|bands:
+  - 3
+  - 4
   array|kpoints:
-  - 8
   - 3
+  - 3
+  array|occupations:
+  - 3
+  - 4
   array|weights:
-  - 8
+  - 3
   cell:
-  - - -2.7430670057917443
-    - 1.4108742577232433e-17
-    - 2.7430670057917443
-  - - -2.131237916636792e-17
-    - 2.7430670057917443
-    - 2.7430670057917443
-  - - -2.7430670057917443
-    - 2.7430670057917443
-    - 2.9030995006664494e-17
+  - - -2.294940316732371e-19
+    - 2.8065434552961417
+    - 2.8065434552961417
+  - - 2.8065434552961417
+    - 0.0
+    - 2.8065434552961417
+  - - 2.8065434552961417
+    - 2.8065434552961417
+    - 2.294940316732371e-19
+  label_numbers: []
+  labels: []
   pbc1: true
   pbc2: true
   pbc3: true
+  units: eV
 output_parameters:
   beta_real_space: false
   charge_density: ./charge-density.dat
   constraint_mag: 0
+  convergence_info:
+    opt_conv:
+      convergence_achieved: true
+      grad_norm: 1.076836060173371e-27
+      n_opt_steps: 1
+    scf_conv:
+      convergence_achieved: true
+      n_scf_steps: 5
+      scf_error: 2.36670124147713e-07
   creator_name: pwscf
-  creator_version: '6.1'
-  dft_exchange_correlation: ' SLA  PW   PBE  PBE'
+  creator_version: '6.6'
+  dft_exchange_correlation: PBE
+  do_magnetization: false
   do_not_use_time_reversal: false
-  energy: -213.9987242355248
+  energy: -308.31217947507594
   energy_accuracy: 7.211016614409e-10
   energy_accuracy_units: eV
-  energy_ewald: -226.2226146981867
+  energy_ewald: -221.10606884994306
   energy_ewald_units: eV
-  energy_hartree: 15.568584734452113
+  energy_hartree: 18.432087423614103
   energy_hartree_units: eV
   energy_one_electron: 61.84476629690864
   energy_one_electron_units: eV
   energy_threshold: 7.7e-12
   energy_units: eV
-  energy_xc: -65.18946056869883
+  energy_xc: -166.98467674723068
   energy_xc_units: eV
   estimated_ram_per_process: 12.05
   estimated_ram_per_process_units: MB
-  fermi_energy: 5.955412275759516
+  exit_status: 0
+  fermi_energy: 5.493739301504403
   fermi_energy_units: eV
   fft_grid:
   - 40
   - 40
   - 40
-  final_scf: true
   forces_units: ev / angstrom
-  format_name: qexml
-  format_version: 1.4.0
+  format_name: QEXSD
+  format_version: 20.04.20
   has_dipole_correction: false
   has_electric_field: false
   init_wall_time_seconds: 0.6
   inversion_symmetry: true
+  lattice_symmetries: []
   lda_plus_u_calculation: false
-  lkpoint_dir: true
+  lkpoint_dir: false
   lsda: false
   magnetization_angle1:
   - 0.0
   magnetization_angle2:
   - 0.0
   monkhorst_pack_grid:
-  - 4
-  - 4
-  - 4
+  - 2
+  - 2
+  - 2
   monkhorst_pack_offset:
   - 0
   - 0
@@ -77,21 +97,19 @@ output_parameters:
   number_of_bands: 4
   number_of_bravais_symmetries: 48
   number_of_electrons: 8.0
-  number_of_k_points: 8
+  number_of_k_points: 3
   number_of_species: 1
   number_of_spin_components: 1
   number_of_symmetries: 48
-  pointgroup_international: m-3m
-  pointgroup_schoenflies: O_h
-  pp_check_flag: true
+  occupations: fixed
   q_real_space: false
   rho_cutoff: 3265.366014072
   rho_cutoff_units: eV
-  scf_iterations: 8
+  scf_iterations: 5
   smooth_fft_grid:
-  - 25
-  - 25
-  - 25
+  - 32
+  - 32
+  - 32
   spin_orbit_calculation: false
   spin_orbit_domag: false
   starting_magnetization:
@@ -198,23 +216,23 @@ output_parameters:
   time_reversal_flag: true
   total_force: 0.0
   total_force_units: ev / angstrom
-  total_number_of_scf_iterations: 33
-  volume: 41.279957817055546
+  total_number_of_scf_iterations: 11
+  volume: 44.212524019831406
   wall_time: '        10.50s '
-  wall_time_seconds: 10.5
+  wall_time_seconds: 13.89560699462891
   wfc_cutoff: 408.170751759
   wfc_cutoff_units: eV
 output_structure:
   cell:
-  - - -2.7430670057917443
-    - 1.4108742577232433e-17
-    - 2.7430670057917443
-  - - -2.131237916636792e-17
-    - 2.7430670057917443
-    - 2.7430670057917443
-  - - -2.7430670057917443
-    - 2.7430670057917443
-    - 2.9030995006664494e-17
+  - - -2.294940316732371e-19
+    - 2.8065434552961417
+    - 2.8065434552961417
+  - - 2.8065434552961417
+    - 0.0
+    - 2.8065434552961417
+  - - 2.8065434552961417
+    - 2.8065434552961417
+    - 2.294940316732371e-19
   kinds:
   - mass: 28.0855
     name: Si
@@ -228,49 +246,49 @@ output_structure:
   sites:
   - kind_name: Si
     position:
-    - -6.9058233802809814e-34
-    - 4.143494028168588e-34
-    - -3.6661766171149785e-34
+    - 0.0
+    - 0.0
+    - 0.0
   - kind_name: Si
     position:
-    - -1.3715335028958717
-    - 1.3715335028958717
-    - 1.3715335028958717
+    - 1.4032717277480915
+    - 1.4032717277480915
+    - 1.4032717277480915
 output_trajectory:
   array|atomic_species_name:
   - 2
   array|cells:
-  - 4
+  - 2
   - 3
   - 3
   array|energy:
-  - 5
+  - 3
   array|energy_accuracy:
   - 5
   array|energy_ewald:
-  - 5
+  - 3
   array|energy_hartree:
-  - 5
+  - 3
   array|energy_one_electron:
   - 5
   array|energy_threshold:
   - 5
   array|energy_xc:
-  - 5
+  - 3
   array|forces:
-  - 5
+  - 3
   - 2
   - 3
   array|positions:
-  - 4
+  - 2
   - 2
   - 3
   array|scf_accuracy:
   - 33
   array|scf_iterations:
-  - 5
+  - 3
   array|steps:
-  - 4
+  - 2
   array|stress:
   - 5
   - 3
diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml b/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml
deleted file mode 100644
index 32a435dfc..000000000
--- a/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml
+++ /dev/null
@@ -1,5 +0,0 @@
-array|stress:
-- 2
-- 3
-- 3
-energy_vdw: 0.6706683005890933
diff --git a/tests/parsers/test_pw/test_tot_magnetization.yml b/tests/parsers/test_pw/test_tot_magnetization.yml
index b1a89678a..4306a7418 100644
--- a/tests/parsers/test_pw/test_tot_magnetization.yml
+++ b/tests/parsers/test_pw/test_tot_magnetization.yml
@@ -1,2 +1,2 @@
-fermi_energy_down: -4.481839128898831
-fermi_energy_up: -4.905195871547113
+fermi_energy_down: 5.620577796516216
+fermi_energy_up: 6.756506929573946