element(s):
['Cr', 'Ni']
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:
['6.8546']
model name:
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]]
=========================================
Step Time Energy fmax
BFGS: 0 14:00:15 -91.474990 1.504427
BFGS: 1 14:00:16 -91.572096 1.507761
BFGS: 2 14:00:16 -91.798838 1.515448
BFGS: 3 14:00:17 -92.026720 1.522943
BFGS: 4 14:00:17 -92.255708 1.530184
BFGS: 5 14:00:18 -92.485762 1.537151
BFGS: 6 14:00:18 -92.716818 1.543357
BFGS: 7 14:00:19 -92.948695 1.548089
BFGS: 8 14:00:19 -93.181110 1.550148
BFGS: 9 14:00:19 -93.413542 1.548284
BFGS: 10 14:00:19 -93.645403 1.542574
BFGS: 11 14:00:20 -93.876128 1.533155
BFGS: 12 14:00:20 -94.105170 1.520148
BFGS: 13 14:00:20 -94.331999 1.503659
BFGS: 14 14:00:21 -94.556098 1.483734
BFGS: 15 14:00:21 -94.776915 1.459796
BFGS: 16 14:00:22 -94.993843 1.432014
BFGS: 17 14:00:22 -95.206349 1.400836
BFGS: 18 14:00:23 -95.413925 1.366281
BFGS: 19 14:00:23 -95.616065 1.328347
BFGS: 20 14:00:24 -95.812260 1.287015
BFGS: 21 14:00:24 -96.001998 1.242251
BFGS: 22 14:00:25 -96.184761 1.194011
BFGS: 23 14:00:25 -96.360025 1.142247
BFGS: 24 14:00:25 -96.527255 1.086839
BFGS: 25 14:00:26 -96.685867 1.027282
BFGS: 26 14:00:26 -96.835227 0.963471
BFGS: 27 14:00:27 -96.974695 0.895401
BFGS: 28 14:00:28 -97.103635 0.823083
BFGS: 29 14:00:28 -97.221409 0.746525
BFGS: 30 14:00:29 -97.327380 0.665723
BFGS: 31 14:00:29 -97.420915 0.580700
BFGS: 32 14:00:29 -97.501380 0.491479
BFGS: 33 14:00:30 -97.568149 0.398076
BFGS: 34 14:00:30 -97.620594 0.300501
BFGS: 35 14:00:31 -97.658091 0.198757
BFGS: 36 14:00:31 -97.680013 0.092838
BFGS: 37 14:00:31 -97.685925 0.003444
BFGS: 38 14:00:32 -97.685933 0.000056
BFGS: 39 14:00:32 -97.685933 0.000000
BFGS: 40 14:00:33 -97.685933 0.000000
Minimization converged after 40 steps.
Maximum force component: 2.369162837645751e-30 eV/Angstrom
Maximum stress component: 2.648472279675963e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 2.16760116e-33]
[5.52111672e-33 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.51969409e-33]
[5.00000000e-01 5.95720085e-33 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([[6.336571132863405, 1.030674192813599e-33, -2.2131763275756974e-33], [-1.8456329290489838e-32, 6.336571132863405, 3.5453482649039905e-18], [2.0340897576408686e-33, 3.5453482649039844e-18, 6.336571132863405]])
forces = [[ 2.60347565e-31 -2.60347565e-32 -1.04139026e-31]
[-6.24834155e-31 -2.60347565e-31 -1.30173782e-31]
[ 4.16556103e-31 3.12417077e-31 -1.56208539e-31]
[-4.68625616e-31 -4.42590860e-31 -1.56208539e-31]
[ 5.20695129e-32 3.64486590e-31 -2.60347565e-32]
[-2.60347565e-31 -6.50868911e-31 4.68625616e-31]
[ 7.02938424e-31 7.81042694e-32 -2.60347565e-32]
[-5.20695129e-32 -4.16556103e-31 5.20695129e-32]
[-4.16556103e-31 2.08278052e-31 1.04139026e-31]
[ 6.24834155e-31 -1.61415490e-30 -3.12417077e-31]
[-2.60347565e-31 9.37251232e-31 1.35380734e-30]
[ 5.20695129e-32 -1.56208539e-30 -5.20695129e-31]
[ 1.92657198e-30 2.29105857e-30 1.04139026e-31]
[ 2.08278052e-31 -3.12417077e-31 -5.20695129e-31]
[-7.81042694e-32 -3.90521347e-31 1.29563593e-31]
[-3.12417077e-31 1.56208539e-31 3.12417077e-31]
[ 7.28973181e-31 -2.18691954e-30 -5.20695129e-32]
[-2.08278052e-31 2.08278052e-31 -6.24834155e-31]
[ 5.46729886e-31 2.36916284e-30 -2.60347565e-32]
[-1.35380734e-30 7.28973181e-31 1.19759880e-30]
[-3.12417077e-31 3.49598330e-49 6.24834155e-31]
[ 2.08278052e-31 -6.24834155e-31 -1.04139026e-31]
[-2.08278052e-31 3.12417077e-31 -1.24966831e-30]
[-3.38451834e-31 -4.10047414e-31 -2.60347565e-32]]
stress = [-2.64847228e-14 -2.64847228e-14 -2.64847228e-14 -1.19928867e-31
-2.55817697e-35 -1.61534131e-52]
energy per atom = -4.070247191878278
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0