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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 11:46:33 -100.768798 1.816384
BFGS: 1 11:46:33 -100.910583 1.826295
BFGS: 2 11:46:33 -101.185871 1.843685
BFGS: 3 11:46:33 -101.463451 1.856320
BFGS: 4 11:46:33 -101.742368 1.860969
BFGS: 5 11:46:33 -102.021203 1.854895
BFGS: 6 11:46:33 -102.298220 1.836540
BFGS: 7 11:46:33 -102.571517 1.805227
BFGS: 8 11:46:33 -102.839118 1.760489
BFGS: 9 11:46:33 -103.098955 1.701553
BFGS: 10 11:46:33 -103.348820 1.627350
BFGS: 11 11:46:33 -103.586371 1.537531
BFGS: 12 11:46:33 -103.809411 1.434348
BFGS: 13 11:46:33 -104.016159 1.320853
BFGS: 14 11:46:33 -104.205320 1.200437
BFGS: 15 11:46:33 -104.376131 1.076850
BFGS: 16 11:46:33 -104.528423 0.954227
BFGS: 17 11:46:33 -104.662674 0.837110
BFGS: 18 11:46:33 -104.780079 0.730478
BFGS: 19 11:46:33 -104.882613 0.639771
BFGS: 20 11:46:33 -104.973102 0.570914
BFGS: 21 11:46:33 -105.055145 0.526684
BFGS: 22 11:46:34 -105.131978 0.499803
BFGS: 23 11:46:34 -105.205421 0.479592
BFGS: 24 11:46:34 -105.275599 0.454193
BFGS: 25 11:46:34 -105.340769 0.410548
BFGS: 26 11:46:34 -105.397136 0.334320
BFGS: 27 11:46:34 -105.438653 0.209802
BFGS: 28 11:46:34 -105.456946 0.023798
BFGS: 29 11:46:34 -105.457134 0.004300
BFGS: 30 11:46:34 -105.457141 0.000059
BFGS: 31 11:46:34 -105.457141 0.000000
BFGS: 32 11:46:34 -105.457141 0.000000
Minimization converged after 32 steps.
Maximum force component: 1.220939153262028e-30 eV/Angstrom
Maximum stress component: 3.8737628568757684e-13 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 3.72394923e-33 6.80398704e-34]
[1.66436757e-33 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.14652523e-33]
[5.00000000e-01 5.48556448e-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([[6.4600664367641984, 7.774844365843924e-34, 5.7051688570097845e-33], [-1.2860624365089672e-32, 6.4600664367641984, 1.74888326042512e-17], [-4.340358720014887e-33, 1.7488832604251194e-17, 6.4600664367641984]])
forces = [[-7.96264665e-32 -7.69722510e-31 -2.05701705e-31]
[-2.12337244e-31 4.31310027e-32 -1.45981855e-31]
[ 1.92430627e-31 2.38879400e-31 -1.24416354e-31]
[-2.38879400e-31 3.45048022e-31 -7.96264665e-32]
[ 2.78692633e-31 -3.98132333e-31 -2.72057094e-31]
[ 2.12337244e-31 4.37945566e-31 1.72524011e-31]
[ 1.99066166e-31 1.45981855e-31 -1.72524011e-31]
[-1.85795089e-31 -2.25608322e-31 4.37945566e-31]
[ 1.76352451e-64 -7.96264665e-32 -2.65421555e-32]
[-1.06168622e-31 8.49348976e-31 -1.59252933e-31]
[-2.38879400e-31 -3.18505866e-31 -5.30843110e-32]
[-1.32710778e-31 2.65421555e-31 -3.98132333e-31]
[ 1.06168622e-31 -1.22093915e-30 -2.12337244e-31]
[ 2.65421555e-31 -2.65421555e-32 3.98132333e-31]
[-2.12337244e-31 -1.45981855e-31 -2.38879400e-31]
[-1.59252933e-31 -1.06168622e-31 5.30843110e-32]
[ 1.06168622e-31 1.16785484e-30 -2.12337244e-31]
[ 1.32710778e-31 -5.30843110e-32 4.24674488e-31]
[ 2.65421555e-32 -2.38879400e-31 6.63553888e-32]
[-7.96264665e-32 -3.18505866e-31 -5.30843110e-32]
[-7.96264665e-32 -5.30843110e-32 1.06168622e-31]
[-1.59252933e-31 -6.90096043e-31 1.06168622e-31]
[ 4.96687521e-64 -1.06168622e-31 -4.24674488e-31]
[-1.32710778e-31 -5.30843110e-32 1.06168622e-31]]
stress = [-3.87376286e-13 -3.87376286e-13 -3.87376286e-13 5.61937015e-30
-4.92260786e-35 -8.50852824e-52]
energy per atom = -4.394047522805529
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0