element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B_oP16_62_cd_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974']
model name:
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni']
representative atom coordinates = [[0.00692095 0.25 0.41270791]
[0.8282189 0.94590002 0.13714974]
[0.36993921 0.25 0.5595401 ]]
spacegroup = 62
cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:21 -61.752803 0.5819
BFGS: 1 15:45:21 -61.768057 0.5680
BFGS: 2 15:45:21 -61.844889 0.4848
BFGS: 3 15:45:21 -61.899892 0.4028
BFGS: 4 15:45:21 -61.936527 0.3218
BFGS: 5 15:45:21 -61.958526 0.2418
BFGS: 6 15:45:21 -61.970589 0.2264
BFGS: 7 15:45:21 -61.977751 0.2124
BFGS: 8 15:45:21 -61.989995 0.1496
BFGS: 9 15:45:21 -61.999323 0.1292
BFGS: 10 15:45:21 -62.003282 0.1229
BFGS: 11 15:45:21 -62.004424 0.1083
BFGS: 12 15:45:21 -62.005261 0.0953
BFGS: 13 15:45:21 -62.006668 0.0777
BFGS: 14 15:45:21 -62.008571 0.0650
BFGS: 15 15:45:21 -62.010803 0.0975
BFGS: 16 15:45:21 -62.013016 0.1007
BFGS: 17 15:45:21 -62.015016 0.0710
BFGS: 18 15:45:21 -62.016370 0.0384
BFGS: 19 15:45:21 -62.016937 0.0476
BFGS: 20 15:45:21 -62.017171 0.0539
BFGS: 21 15:45:21 -62.017400 0.0573
BFGS: 22 15:45:21 -62.017757 0.0567
BFGS: 23 15:45:21 -62.018253 0.0481
BFGS: 24 15:45:21 -62.018798 0.0386
BFGS: 25 15:45:21 -62.019280 0.0348
BFGS: 26 15:45:21 -62.019657 0.0250
BFGS: 27 15:45:21 -62.019907 0.0163
BFGS: 28 15:45:21 -62.020023 0.0104
BFGS: 29 15:45:21 -62.020072 0.0134
BFGS: 30 15:45:21 -62.020118 0.0132
BFGS: 31 15:45:21 -62.020190 0.0152
BFGS: 32 15:45:21 -62.020278 0.0165
BFGS: 33 15:45:21 -62.020346 0.0152
BFGS: 34 15:45:21 -62.020384 0.0162
BFGS: 35 15:45:21 -62.020412 0.0177
BFGS: 36 15:45:21 -62.020449 0.0181
BFGS: 37 15:45:21 -62.020488 0.0169
BFGS: 38 15:45:21 -62.020517 0.0148
BFGS: 39 15:45:21 -62.020541 0.0127
BFGS: 40 15:45:21 -62.020577 0.0107
BFGS: 41 15:45:21 -62.020653 0.0126
BFGS: 42 15:45:21 -62.020798 0.0136
BFGS: 43 15:45:21 -62.020990 0.0115
BFGS: 44 15:45:21 -62.021120 0.0064
BFGS: 45 15:45:21 -62.021155 0.0028
BFGS: 46 15:45:21 -62.021159 0.0028
BFGS: 47 15:45:21 -62.021160 0.0027
BFGS: 48 15:45:21 -62.021164 0.0021
BFGS: 49 15:45:21 -62.021170 0.0014
BFGS: 50 15:45:21 -62.021174 0.0008
BFGS: 51 15:45:21 -62.021176 0.0003
BFGS: 52 15:45:21 -62.021176 0.0000
BFGS: 53 15:45:21 -62.021176 0.0000
BFGS: 54 15:45:21 -62.021176 0.0000
BFGS: 55 15:45:21 -62.021176 0.0000
BFGS: 56 15:45:21 -62.021176 0.0000
Minimization converged after 56 steps.
Maximum force component: 8.40150053278426e-09 eV/Angstrom
Maximum stress component: 2.69968900570856e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.01479162 0.25 0.40321558]
[0.48520838 0.75 0.90321558]
[0.98520838 0.75 0.59678442]
[0.51479162 0.25 0.09678442]
[0.82146874 0.95039878 0.12165202]
[0.67853126 0.04960122 0.62165202]
[0.17853126 0.45039878 0.87834798]
[0.32146874 0.54960122 0.37834798]
[0.17853126 0.04960122 0.87834798]
[0.32146874 0.95039878 0.37834798]
[0.82146874 0.54960122 0.12165202]
[0.67853126 0.45039878 0.62165202]
[0.37684609 0.25 0.58184066]
[0.12315391 0.75 0.08184066]
[0.62315391 0.75 0.41815934]
[0.87684609 0.25 0.91815934]]
cellpar = Cell([[6.507303047525604, 1.8034084533101412e-36, 0.0], [7.1032019656802264e-37, 7.609957875970341, 0.0], [0.0, 0.0, 4.832487000683491]])
forces = [[-4.30337722e-09 -1.19262109e-45 1.21160646e-09]
[ 4.30337722e-09 1.19262109e-45 1.21160646e-09]
[ 4.30337722e-09 -4.68999864e-32 -1.21160646e-09]
[-4.30337722e-09 -9.37999728e-32 -1.21160646e-09]
[ 4.97541815e-09 -3.07109524e-09 -8.26126407e-10]
[-4.97541815e-09 3.07109524e-09 -8.26126407e-10]
[-4.97541815e-09 -3.07109524e-09 8.26126407e-10]
[ 4.97541815e-09 3.07109524e-09 8.26126407e-10]
[-4.97541815e-09 3.07109524e-09 8.26126407e-10]
[ 4.97541815e-09 -3.07109524e-09 8.26126407e-10]
[ 4.97541815e-09 3.07109524e-09 -8.26126407e-10]
[-4.97541815e-09 -3.07109524e-09 -8.26126407e-10]
[ 8.40150053e-09 2.32835892e-45 -1.29496573e-09]
[-8.40150053e-09 1.87599946e-31 -1.29496573e-09]
[-8.40150053e-09 -5.62799837e-31 1.29496573e-09]
[ 8.40150053e-09 2.32835892e-45 1.29496573e-09]]
stress = [-1.21528546e-10 -2.24543438e-10 -2.69968901e-10 0.00000000e+00
0.00000000e+00 -1.73202810e-47]
energy per atom = -3.8632843234016314
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0