element(s):
['Cr']
AFLOW prototype label:
A_cP8_223_ac
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.577']
Parameter values for parameter set 1:
['5.5603']
model name:
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]]
=========================================
Step Time Energy fmax
BFGS: 0 10:53:33 -32.680569 0.185304
BFGS: 1 10:53:33 -32.681987 0.171955
BFGS: 2 10:53:33 -32.690659 0.003514
BFGS: 3 10:53:34 -32.690662 0.000062
BFGS: 4 10:53:34 -32.690662 0.000000
Minimization converged after 4 steps.
Maximum force component: 3.7440979514765606e-32 eV/Angstrom
Maximum stress component: 8.216022935664771e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 3.30226951e-37]
[9.38561444e-51 5.00000000e-01 2.50000000e-01]
[9.38561444e-51 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.5563596948824445, -2.704897509361526e-33, 3.4776381494222375e-34], [4.512360669279303e-34, 4.5563596948824445, -1.1787746719366992e-20], [2.3929268087870418e-33, -1.1787746719370006e-20, 4.5563596948824445]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 5.51980372e-66 -1.87204898e-32 1.40403673e-32]
[ 8.30076069e-66 9.36024488e-33 1.40403673e-32]
[ 1.87204898e-32 3.74409795e-32 -1.87204898e-32]
[-3.70794263e-66 -3.74409795e-32 9.68634640e-53]
[-1.40403673e-32 1.40403673e-32 1.87204898e-32]
[-1.02951929e-65 -4.68012244e-33 -1.87204898e-32]]
stress = [ 8.21602294e-10 8.21602294e-10 8.21602294e-10 -3.90963576e-25
-2.62638968e-58 -9.65646612e-60]
energy per atom = -4.086332808844872
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]]
=========================================
Step Time Energy fmax
BFGS: 0 10:53:52 -20.605965 3.847652
BFGS: 1 10:53:52 -21.177937 3.779010
BFGS: 2 10:53:52 -21.739957 3.716446
BFGS: 3 10:53:53 -22.293560 3.667068
BFGS: 4 10:53:53 -22.840490 3.626534
BFGS: 5 10:53:53 -23.381903 3.593735
BFGS: 6 10:53:53 -23.919092 3.570557
BFGS: 7 10:53:53 -24.453691 3.559681
BFGS: 8 10:53:53 -24.987425 3.557900
BFGS: 9 10:53:53 -25.521443 3.562163
BFGS: 10 10:53:53 -26.055395 3.554683
BFGS: 11 10:53:54 -26.587091 3.531905
BFGS: 12 10:53:54 -27.114088 3.492133
BFGS: 13 10:53:54 -27.634027 3.438236
BFGS: 14 10:53:54 -28.144986 3.372806
BFGS: 15 10:53:54 -28.644940 3.288734
BFGS: 16 10:53:54 -29.130318 3.179094
BFGS: 17 10:53:54 -29.597641 3.047924
BFGS: 18 10:53:54 -30.043187 2.887514
BFGS: 19 10:53:55 -30.462547 2.700600
BFGS: 20 10:53:55 -30.852455 2.495393
BFGS: 21 10:53:55 -31.210358 2.273945
BFGS: 22 10:53:55 -31.533980 2.040501
BFGS: 23 10:53:55 -31.822572 1.807067
BFGS: 24 10:53:55 -32.075710 1.565166
BFGS: 25 10:53:55 -32.290900 1.299545
BFGS: 26 10:53:55 -32.464279 1.007410
BFGS: 27 10:53:56 -32.591535 0.684256
BFGS: 28 10:53:56 -32.668205 0.333561
BFGS: 29 10:53:56 -32.690550 0.024122
BFGS: 30 10:53:56 -32.690662 0.000698
BFGS: 31 10:53:56 -32.690662 0.000001
BFGS: 32 10:53:56 -32.690662 0.000000
Minimization converged after 32 steps.
Maximum force component: 1.497639180238955e-31 eV/Angstrom
Maximum stress component: 2.711597534754197e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0. 0.5 ]
[0.75 0. 0.5 ]
[0.5 0.25 0. ]
[0.5 0.75 0. ]
[0. 0.5 0.25]
[0. 0.5 0.75]]
cellpar = Cell([[4.5563596938125395, 2.979043887588691e-32, -6.4279650839842115e-34], [3.858519930113878e-32, 4.5563596938125395, 4.455984356706689e-18], [-2.1430477215744185e-32, 4.4559843567066936e-18, 4.5563596938125395]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.48819590e-32 -4.89594012e-64 1.05641049e-65]
[ 7.48819590e-32 4.89594012e-64 -1.05641049e-65]
[-1.26826480e-63 -1.49763918e-31 -1.46464661e-49]
[ 1.26826480e-63 1.49763918e-31 1.46464661e-49]
[ 3.52201368e-64 -7.32323303e-50 -7.48819590e-32]
[-3.52201368e-64 7.32323303e-50 7.48819590e-32]]
stress = [-2.71159753e-12 -2.71159753e-12 -2.71159753e-12 -8.68032465e-29
8.93090216e-60 -8.47693675e-60]
energy per atom = -4.086332808844871
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0