element(s):
['Al', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0562']
model name:
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]]
=========================================
Step Time Energy fmax
BFGS: 0 14:00:19 -87.968658 1.601607
BFGS: 1 14:00:19 -88.078220 1.590723
BFGS: 2 14:00:19 -88.315012 1.566371
BFGS: 3 14:00:20 -88.548094 1.541247
BFGS: 4 14:00:20 -88.777345 1.515296
BFGS: 5 14:00:20 -89.002639 1.488480
BFGS: 6 14:00:21 -89.223844 1.460763
BFGS: 7 14:00:22 -89.440820 1.432085
BFGS: 8 14:00:22 -89.653420 1.402414
BFGS: 9 14:00:23 -89.861491 1.371680
BFGS: 10 14:00:23 -90.064871 1.339861
BFGS: 11 14:00:24 -90.263391 1.306875
BFGS: 12 14:00:24 -90.456875 1.272690
BFGS: 13 14:00:24 -90.645136 1.237242
BFGS: 14 14:00:25 -90.827980 1.200452
BFGS: 15 14:00:25 -91.005188 1.161969
BFGS: 16 14:00:25 -91.176466 1.121386
BFGS: 17 14:00:26 -91.341497 1.078660
BFGS: 18 14:00:26 -91.499953 1.033699
BFGS: 19 14:00:26 -91.651493 0.986447
BFGS: 20 14:00:26 -91.795779 0.937023
BFGS: 21 14:00:26 -91.932498 0.885567
BFGS: 22 14:00:26 -92.061349 0.832130
BFGS: 23 14:00:26 -92.182040 0.776759
BFGS: 24 14:00:26 -92.294282 0.719496
BFGS: 25 14:00:27 -92.397795 0.660367
BFGS: 26 14:00:27 -92.492302 0.599421
BFGS: 27 14:00:27 -92.577529 0.536632
BFGS: 28 14:00:27 -92.653203 0.472037
BFGS: 29 14:00:27 -92.719051 0.405664
BFGS: 30 14:00:27 -92.774822 0.337678
BFGS: 31 14:00:28 -92.820276 0.268099
BFGS: 32 14:00:28 -92.855171 0.196888
BFGS: 33 14:00:29 -92.879261 0.124038
BFGS: 34 14:00:29 -92.892296 0.049489
BFGS: 35 14:00:29 -92.894719 0.000950
BFGS: 36 14:00:29 -92.894720 0.000009
BFGS: 37 14:00:30 -92.894720 0.000000
Minimization converged after 37 steps.
Maximum force component: 6.598170999198621e-31 eV/Angstrom
Maximum stress component: 3.737857468319253e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 1.86181449e-33 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar = Cell([[6.554782375870142, 7.935396761050343e-33, -2.344002557350845e-33], [2.5705604969530506e-33, 6.554782375870142, 1.5305998066787672e-17], [2.3580304232384184e-33, 1.530599806678764e-17, 6.554782375870142]])
forces = [[-2.18816895e-32 -3.36641378e-33 1.34656551e-32]
[ 4.03969653e-32 2.01984827e-32 -2.01984827e-32]
[-1.68320689e-33 2.35648964e-32 5.04962066e-33]
[ 3.36641378e-33 -5.04962066e-33 -1.68320689e-33]
[-1.98626405e-65 -3.36641378e-32 -1.85152758e-32]
[ 1.00992413e-32 1.34656551e-32 3.02977240e-32]
[ 4.71297929e-32 -3.19809309e-32 2.27232930e-32]
[-1.34656551e-32 -1.68320689e-32 2.69313102e-32]
[ 1.07725241e-31 1.61587861e-31 2.96244412e-31]
[-1.88519171e-31 -2.42381792e-31 1.07725241e-31]
[ 2.69313102e-32 2.69313102e-31 -1.88519171e-31]
[ 2.01984827e-31 -8.07939306e-32 -1.34656551e-31]
[-2.42381792e-31 -2.69313102e-32 -2.69313102e-32]
[-4.03969653e-31 -5.38626204e-32 -1.61587861e-31]
[ 1.58423022e-65 4.03969653e-32 9.43304960e-50]
[ 1.88519171e-31 1.34656551e-31 1.61587861e-31]
[-2.96244412e-31 1.25773995e-49 5.38626204e-32]
[-2.96244412e-31 -4.40208981e-49 -1.88519171e-31]
[-2.42381792e-31 3.77038343e-31 -4.03969653e-32]
[ 2.28916137e-31 3.50107033e-31 -2.42381792e-31]
[ 9.42595857e-32 2.28916137e-31 1.07725241e-31]
[-1.61587861e-31 -1.61587861e-31 -1.88519171e-31]
[-4.57832273e-31 6.59817100e-31 3.50107033e-31]
[ 1.68320689e-31 8.07939306e-32 2.15450482e-31]]
stress = [-3.73785747e-10 -3.73785747e-10 -3.73785747e-10 4.60658168e-28
1.19534333e-34 1.42008353e-52]
energy per atom = -3.870613347215565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0