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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 16:44:46 -31.933531 0.985199
BFGS: 1 16:44:46 -31.973397 0.901337
BFGS: 2 16:44:46 -32.082102 0.532530
BFGS: 3 16:44:46 -32.130003 0.100221
BFGS: 4 16:44:46 -32.131688 0.003367
BFGS: 5 16:44:46 -32.131690 0.000004
BFGS: 6 16:44:46 -32.131690 0.000000
Minimization converged after 6 steps.
Maximum force component: 2.864970952114243e-32 eV/Angstrom
Maximum stress component: 2.9242710934215366e-12 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 8.28591974e-35]
[5.00000000e-01 7.50000000e-01 1.65718395e-34]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.6486811482676, -5.299059196899774e-33, 1.2852152170657526e-32], [1.5193223933142508e-32, 4.6486811482676, -6.8310929614496904e-18], [-2.3925797225835176e-32, -6.831092961449667e-18, 4.6486811482676]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.67123306e-32 1.90998063e-32 -2.80665738e-50]
[-1.19373790e-32 2.86497095e-32 -4.20998608e-50]
[-8.26968279e-65 4.77495159e-33 1.90998063e-32]
[-9.54990317e-33 -4.77495159e-33 1.90998063e-32]
[ 1.90998063e-32 3.28905162e-51 -2.23825856e-33]
[ 1.90998063e-32 -9.54990317e-33 1.40332869e-50]]
stress = [-2.92427109e-12 -2.92427109e-12 -2.92427109e-12 -1.06995995e-28
1.90125201e-34 1.46796233e-51]
energy per atom = -4.016461226550486
===============================================
==== 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 16:44:49 -22.368223 2.887127
BFGS: 1 16:44:49 -22.729031 2.943497
BFGS: 2 16:44:49 -23.175078 3.002584
BFGS: 3 16:44:49 -23.629610 3.057666
BFGS: 4 16:44:49 -24.092412 3.113291
BFGS: 5 16:44:49 -24.563645 3.169645
BFGS: 6 16:44:49 -25.043042 3.220417
BFGS: 7 16:44:49 -25.528662 3.248571
BFGS: 8 16:44:49 -26.015491 3.236464
BFGS: 9 16:44:49 -26.498292 3.197862
BFGS: 10 16:44:49 -26.974172 3.145039
BFGS: 11 16:44:49 -27.440797 3.071772
BFGS: 12 16:44:49 -27.893678 2.957613
BFGS: 13 16:44:49 -28.324500 2.772878
BFGS: 14 16:44:49 -28.722787 2.534273
BFGS: 15 16:44:49 -29.085417 2.307904
BFGS: 16 16:44:49 -29.418453 2.146792
BFGS: 17 16:44:49 -29.734165 2.077295
BFGS: 18 16:44:49 -30.045262 2.080168
BFGS: 19 16:44:49 -30.360229 2.123076
BFGS: 20 16:44:49 -30.682234 2.166563
BFGS: 21 16:44:49 -31.007769 2.161724
BFGS: 22 16:44:49 -31.325824 2.057924
BFGS: 23 16:44:49 -31.617675 1.808047
BFGS: 24 16:44:49 -31.861068 1.414585
BFGS: 25 16:44:49 -32.035589 0.891916
BFGS: 26 16:44:49 -32.123487 0.268068
BFGS: 27 16:44:49 -32.131665 0.014770
BFGS: 28 16:44:49 -32.131690 0.000043
BFGS: 29 16:44:49 -32.131690 0.000000
Minimization converged after 29 steps.
Maximum force component: 7.639922538787628e-32 eV/Angstrom
Maximum stress component: 1.4428557420770796e-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 1.32574716e-33 5.00000000e-01]
[7.50000000e-01 1.98862074e-33 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 3.31436790e-34]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.89338991e-36 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.648681148155831, -3.689246834165442e-32, -5.082059395565386e-32], [-6.663687587575013e-32, 4.648681148155831, 4.6540834724828157e-17], [5.4018991282542674e-33, 4.654083472482811e-17, 4.648681148155831]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.63992254e-32 -5.96868948e-33 -1.10420755e-32]
[ 7.63992254e-32 2.38747579e-33 2.38747579e-33]
[-1.19373790e-32 -7.63992254e-32 -4.77495159e-33]
[ 4.77495159e-33 3.81996127e-32 4.77495159e-33]
[-8.35616528e-33 -1.43248548e-32 -7.63992254e-32]
[ 6.86399291e-33 4.77495159e-33 7.63992254e-32]]
stress = [-1.44285574e-10 -1.44285574e-10 -1.44285574e-10 -1.12698093e-26
-9.50626006e-35 1.11584479e-50]
energy per atom = -4.016461226550478
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0