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--------------------------------------------- | ||
Reaction index Barrier energy Frequency | ||
--------------------------------------------- | ||
4 0.179546 1 | ||
0 0.333470 1 | ||
7 0.345037 1 | ||
5 0.263654 1 | ||
8 0.294378 1 | ||
2 0.252025 2 | ||
3 0.153132 1 | ||
9 0.406529 1 |
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# general # | ||
ALGORITHM = art_nouveau | ||
ACTI_CUTOFF = 5.0 | ||
ACTI_NEVERY = 3 | ||
FINITE_DIFF = 0.01 | ||
F_TOL = 0.01 | ||
DIFF_TOL = 0.4 | ||
MAX_MOVE = 0.1 | ||
TRIAL_MOVE = 0.01 | ||
MAX_SEARCH = 10 | ||
WRITE_TRAJ = T | ||
CONTINUE = F | ||
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# initial structure # | ||
NELEMENT = 2 | ||
ATOM_TYPE = O Pt | ||
INIT_RELAX = T | ||
INIT_DISP = F | ||
DISP_CUTOFF = 5.0 | ||
DISP_MOVE = 0.2 | ||
INIT_MODE = F | ||
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# LAMMPS # | ||
PAIR_STYLE = nn | ||
PAIR_COEFF = * * potential_saved O Pt | ||
NCORE = 4 | ||
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# art_nouveau # | ||
LAMBDA_CONV = 0.01 | ||
MAX_NUM_ITR = 500 | ||
MAX_NUM_RLX = 1 | ||
DELAY_STEP = 0 | ||
MIXING_STEP = 0 | ||
HYPER_STEP = 3 | ||
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# random # | ||
RANDOM_SEED = 928 |
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# general # | ||
ALGORITHM = art_nouveau | ||
ACTI_CUTOFF = 5.000000 | ||
ACTI_NEVERY = 3 | ||
FINITE_DIFF = 0.010000 | ||
F_TOL = 0.010000 | ||
DIFF_TOL = 0.400000 | ||
MAX_MOVE = 0.100000 | ||
TRIAL_MOVE = 0.010000 | ||
MAX_SEARCH = 10 | ||
WRITE_TRAJ = True | ||
CONTINUE = False | ||
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# initial structure # | ||
NELEMENT = 2 | ||
ATOM_TYPE = O Pt | ||
INIT_RELAX = True | ||
INIT_DISP = False | ||
DISP_CUTOFF = 5.000000 | ||
DISP_MOVE = 0.200000 | ||
INIT_MODE = False | ||
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# LAMMPS # | ||
PAIR_STYLE = nn | ||
PAIR_COEFF = * * potential_saved O Pt | ||
NCORE = 4 | ||
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# dimer # | ||
F_ROT_MIN = 0.100000 | ||
F_ROT_MAX = 1.000000 | ||
MAX_NUM_ROT = 4 | ||
MAX_NUM_TLS = 500 | ||
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# art_nouveau # | ||
LAMBDA_CONV = 0.010000 | ||
MAX_NUM_ITR = 500 | ||
MAX_NUM_RLX = 1 | ||
DELAY_STEP = 0 | ||
MIXING_STEP = 0 | ||
HYPER_STEP = 3 | ||
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# random parameter # | ||
RANDOM_SEED = 928 | ||
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To run SHERPA package with LAMMPS (`sherpa_lmp`), four input files are required. | ||
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1. INPUT | ||
2. TARGET | ||
3. POSCAR | ||
4. interatomic potential | ||
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Here, we provide the input files, except for `interatomic potential` indicated by `PAIR_COEFF` in INPUT and corresponding outputs. |
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--------------------- | ||
Initial Following | ||
--------------------- | ||
2 6 |
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