element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B5_oC16_65_ah_bej
Parameter names:
['a', 'b/a', 'c/a', 'x4', 'y5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272']
model name:
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.71933153 0. 0.5 ]
[0.5 0. 0. ]
[0.25 0.25 0. ]
[0. 0.77797272 0.5 ]]
spacegroup = 65
cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]]
=========================================
Step Time Energy fmax
BFGS: 0 16:07:09 -73.182661 0.2842
BFGS: 1 16:07:09 -73.190598 0.2742
BFGS: 2 16:07:09 -73.253961 0.2260
BFGS: 3 16:07:09 -73.264835 0.1809
BFGS: 4 16:07:09 -73.267136 0.1712
BFGS: 5 16:07:09 -73.272059 0.1381
BFGS: 6 16:07:09 -73.272578 0.1356
BFGS: 7 16:07:09 -73.279100 0.1001
BFGS: 8 16:07:09 -73.284354 0.1220
BFGS: 9 16:07:09 -73.289188 0.1243
BFGS: 10 16:07:09 -73.293438 0.1085
BFGS: 11 16:07:09 -73.296793 0.1285
BFGS: 12 16:07:09 -73.299083 0.1457
BFGS: 13 16:07:09 -73.300472 0.1551
BFGS: 14 16:07:09 -73.301816 0.1535
BFGS: 15 16:07:09 -73.304994 0.1355
BFGS: 16 16:07:09 -73.308936 0.0978
BFGS: 17 16:07:09 -73.312442 0.0638
BFGS: 18 16:07:09 -73.313304 0.0280
BFGS: 19 16:07:09 -73.313470 0.0219
BFGS: 20 16:07:09 -73.313492 0.0197
BFGS: 21 16:07:09 -73.313511 0.0175
BFGS: 22 16:07:09 -73.313561 0.0186
BFGS: 23 16:07:09 -73.313655 0.0177
BFGS: 24 16:07:09 -73.313790 0.0125
BFGS: 25 16:07:09 -73.313887 0.0062
BFGS: 26 16:07:09 -73.313915 0.0020
BFGS: 27 16:07:09 -73.313918 0.0003
BFGS: 28 16:07:09 -73.313918 0.0001
BFGS: 29 16:07:09 -73.313918 0.0000
BFGS: 30 16:07:09 -73.313918 0.0000
BFGS: 31 16:07:09 -73.313918 0.0000
BFGS: 32 16:07:09 -73.313918 0.0000
BFGS: 33 16:07:09 -73.313918 0.0000
Minimization converged after 33 steps.
Maximum force component: 4.107168888024842e-09 eV/Angstrom
Maximum stress component: 2.97251463107381e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[7.27688977e-01 1.05191173e-35 5.00000000e-01]
[2.72311023e-01 2.20405191e-38 5.00000000e-01]
[2.27688977e-01 5.00000000e-01 5.00000000e-01]
[7.72311023e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 2.50000000e-01 0.00000000e+00]
[7.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 7.70933892e-01 5.00000000e-01]
[1.71365126e-37 2.29066108e-01 5.00000000e-01]
[5.00000000e-01 2.70933892e-01 5.00000000e-01]
[5.00000000e-01 7.29066108e-01 5.00000000e-01]]
cellpar = Cell([[7.538040873599905, -6.15685819709071e-37, 0.0], [1.196737761509389e-37, 6.275322517163067, 0.0], [0.0, 0.0, 3.7784063045167198]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.10716889e-09 -3.35461917e-46 0.00000000e+00]
[-4.10716889e-09 3.35461917e-46 5.82155668e-33]
[ 4.10716889e-09 -3.35461917e-46 0.00000000e+00]
[-4.10716889e-09 3.35461917e-46 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.29135273e-32 7.58891364e-69 0.00000000e+00]
[-6.63791930e-69 -3.48071949e-31 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.68773294e-70 -1.93373305e-32 0.00000000e+00]
[ 9.29135273e-32 8.76843527e-10 0.00000000e+00]
[-1.67218777e-47 -8.76843527e-10 0.00000000e+00]
[ 9.29135273e-32 8.76843527e-10 0.00000000e+00]
[-1.67218777e-47 -8.76843527e-10 0.00000000e+00]]
stress = [-2.18590016e-10 -2.97251463e-10 -2.91481115e-10 0.00000000e+00
0.00000000e+00 -6.51427261e-35]
energy per atom = -4.582119852900055
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0