element(s):
['Al', 'Mn']
AFLOW prototype label:
A10B3_hP26_194_ahk_h
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.9147', '1.0014025', '0.54068104', '0.88089429', '0.21116552', '0.065203773']
model name:
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Mn']
representative atom coordinates = [[0. 0. 0. ]
[0.45931896 0.91863792 0.25 ]
[0.21116552 0.42233104 0.93479623]
[0.11910571 0.23821142 0.25 ]]
spacegroup = 194
cell = [[7.9147, 0, 0], [-3.95735, 6.8543312633327, 0], [0, 0, 7.9258]]
=========================================
Step Time Energy fmax
BFGS: 0 14:44:02 -129.466135 2.3561
BFGS: 1 14:44:02 -129.822658 2.3249
BFGS: 2 14:44:02 -130.310977 2.2698
BFGS: 3 14:44:02 -130.756045 2.2054
BFGS: 4 14:44:02 -131.160653 2.1328
BFGS: 5 14:44:02 -131.527341 2.0532
BFGS: 6 14:44:02 -131.858640 1.9678
BFGS: 7 14:44:02 -132.157203 1.8777
BFGS: 8 14:44:02 -132.425836 1.7841
BFGS: 9 14:44:02 -132.667471 1.6880
BFGS: 10 14:44:02 -132.885092 1.5904
BFGS: 11 14:44:02 -133.081642 1.4920
BFGS: 12 14:44:02 -133.259929 1.3933
BFGS: 13 14:44:02 -133.422542 1.2948
BFGS: 14 14:44:02 -133.571790 1.1967
BFGS: 15 14:44:02 -133.709656 1.0990
BFGS: 16 14:44:02 -133.837775 1.0015
BFGS: 17 14:44:02 -133.957435 0.9039
BFGS: 18 14:44:02 -134.069594 0.8060
BFGS: 19 14:44:02 -134.174919 0.7073
BFGS: 20 14:44:02 -134.273828 0.6074
BFGS: 21 14:44:02 -134.366553 0.5166
BFGS: 22 14:44:02 -134.453188 0.5208
BFGS: 23 14:44:02 -134.533749 0.5145
BFGS: 24 14:44:02 -134.608212 0.4961
BFGS: 25 14:44:02 -134.676526 0.4633
BFGS: 26 14:44:02 -134.738606 0.4122
BFGS: 27 14:44:02 -134.794236 0.3353
BFGS: 28 14:44:02 -134.842477 0.2125
BFGS: 29 14:44:02 -134.867703 0.1761
BFGS: 30 14:44:02 -134.887856 0.1076
BFGS: 31 14:44:02 -134.894512 0.0574
BFGS: 32 14:44:02 -134.895635 0.0559
BFGS: 33 14:44:02 -134.896263 0.0584
BFGS: 34 14:44:02 -134.897050 0.0528
BFGS: 35 14:44:02 -134.897463 0.0424
BFGS: 36 14:44:02 -134.897617 0.0355
BFGS: 37 14:44:02 -134.897709 0.0325
BFGS: 38 14:44:02 -134.897859 0.0301
BFGS: 39 14:44:02 -134.898056 0.0297
BFGS: 40 14:44:02 -134.898250 0.0314
BFGS: 41 14:44:02 -134.898413 0.0331
BFGS: 42 14:44:02 -134.898602 0.0329
BFGS: 43 14:44:02 -134.898896 0.0285
BFGS: 44 14:44:02 -134.899269 0.0202
BFGS: 45 14:44:02 -134.899549 0.0168
BFGS: 46 14:44:02 -134.899659 0.0129
BFGS: 47 14:44:02 -134.899692 0.0072
BFGS: 48 14:44:02 -134.899711 0.0034
BFGS: 49 14:44:02 -134.899720 0.0014
BFGS: 50 14:44:02 -134.899722 0.0005
BFGS: 51 14:44:02 -134.899722 0.0001
BFGS: 52 14:44:02 -134.899722 0.0000
BFGS: 53 14:44:02 -134.899722 0.0000
BFGS: 54 14:44:02 -134.899722 0.0000
BFGS: 55 14:44:02 -134.899722 0.0000
Minimization converged after 55 steps.
Maximum force component: 5.492399237318834e-09 eV/Angstrom
Maximum stress component: 3.816217050653817e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.94193005e-53 2.56653050e-52 5.00000000e-01]
[4.54759017e-01 9.09518034e-01 2.50000000e-01]
[9.04819661e-02 5.45240983e-01 2.50000000e-01]
[4.54759017e-01 5.45240983e-01 2.50000000e-01]
[5.45240983e-01 9.04819661e-02 7.50000000e-01]
[9.09518034e-01 4.54759017e-01 7.50000000e-01]
[5.45240983e-01 4.54759017e-01 7.50000000e-01]
[2.03947888e-01 4.07895776e-01 9.31528535e-01]
[5.92104224e-01 7.96052112e-01 9.31528535e-01]
[2.03947888e-01 7.96052112e-01 9.31528535e-01]
[7.96052112e-01 5.92104224e-01 4.31528535e-01]
[4.07895776e-01 2.03947888e-01 4.31528535e-01]
[7.96052112e-01 2.03947888e-01 4.31528535e-01]
[4.07895776e-01 2.03947888e-01 6.84714653e-02]
[7.96052112e-01 5.92104224e-01 6.84714653e-02]
[7.96052112e-01 2.03947888e-01 6.84714653e-02]
[5.92104224e-01 7.96052112e-01 5.68471465e-01]
[2.03947888e-01 4.07895776e-01 5.68471465e-01]
[2.03947888e-01 7.96052112e-01 5.68471465e-01]
[1.17598232e-01 2.35196464e-01 2.50000000e-01]
[7.64803536e-01 8.82401768e-01 2.50000000e-01]
[1.17598232e-01 8.82401768e-01 2.50000000e-01]
[8.82401768e-01 7.64803536e-01 7.50000000e-01]
[2.35196464e-01 1.17598232e-01 7.50000000e-01]
[8.82401768e-01 1.17598232e-01 7.50000000e-01]]
cellpar = Cell([[7.515600460531245, -1.0846888356754086e-18, 1.545971442491391e-36], [-3.7578002302656226, 6.508700923514087, 1.3245211624437087e-36], [1.8043861212331222e-36, 3.154828257061486e-36, 7.5932170350730495]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 9.71535183e-25 -5.49239924e-09 -1.87187252e-31]
[ 4.75655727e-09 2.74619962e-09 -1.24791501e-31]
[-4.75655727e-09 2.74619962e-09 -9.34359532e-47]
[-9.71535183e-25 5.49239924e-09 6.23957507e-32]
[-4.75655727e-09 -2.74619962e-09 -1.24791501e-31]
[ 4.75655727e-09 -2.74619962e-09 9.34359532e-47]
[-2.15475441e-25 -2.55215265e-09 3.74002389e-09]
[ 2.21022903e-09 1.27607632e-09 3.74002389e-09]
[-2.21022903e-09 1.27607632e-09 3.74002389e-09]
[-7.80936021e-25 2.55215265e-09 3.74002389e-09]
[-2.21022903e-09 -1.27607632e-09 3.74002389e-09]
[ 2.21022903e-09 -1.27607632e-09 3.74002389e-09]
[-2.21022903e-09 -1.27607632e-09 -3.74002389e-09]
[ 6.29065747e-25 2.55215265e-09 -3.74002389e-09]
[ 2.21022903e-09 -1.27607632e-09 -3.74002389e-09]
[ 2.21022903e-09 1.27607632e-09 -3.74002389e-09]
[ 3.92388584e-25 -2.55215265e-09 -3.74002389e-09]
[-2.21022903e-09 1.27607632e-09 -3.74002389e-09]
[ 1.57245122e-26 -1.17852729e-10 -1.24791501e-31]
[ 1.02063457e-10 5.89263645e-11 2.49583003e-31]
[-1.02063457e-10 5.89263645e-11 1.24791501e-31]
[-3.58240476e-27 1.17852729e-10 1.24791501e-31]
[-1.02063457e-10 -5.89263645e-11 -2.49583003e-31]
[ 1.02063457e-10 -5.89263645e-11 -1.24791501e-31]]
stress = [-1.65590844e-10 -1.65590844e-10 -3.81621705e-10 -3.17729682e-47
2.87984888e-34 -6.32939427e-26]
energy per atom = -5.1884508584425735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0