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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 11:46:26 -96.855786 1.452049
BFGS: 1 11:46:26 -96.945232 1.422559
BFGS: 2 11:46:26 -97.153197 1.349934
BFGS: 3 11:46:26 -97.350108 1.275259
BFGS: 4 11:46:26 -97.535700 1.199067
BFGS: 5 11:46:26 -97.709751 1.121378
BFGS: 6 11:46:26 -97.872038 1.042187
BFGS: 7 11:46:26 -98.022334 0.961507
BFGS: 8 11:46:26 -98.160413 0.879287
BFGS: 9 11:46:26 -98.286035 0.795398
BFGS: 10 11:46:26 -98.398952 0.710006
BFGS: 11 11:46:26 -98.498989 0.623532
BFGS: 12 11:46:26 -98.585921 0.535240
BFGS: 13 11:46:26 -98.659465 0.445006
BFGS: 14 11:46:26 -98.719320 0.352700
BFGS: 15 11:46:26 -98.765163 0.258167
BFGS: 16 11:46:26 -98.796669 0.161575
BFGS: 17 11:46:26 -98.813531 0.062881
BFGS: 18 11:46:26 -98.816486 0.001195
BFGS: 19 11:46:27 -98.816487 0.000009
BFGS: 20 11:46:27 -98.816487 0.000000
Minimization converged after 20 steps.
Maximum force component: 4.2782279791554606e-31 eV/Angstrom
Maximum stress component: 1.3340900978425575e-10 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 4.69062134e-33 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 2.38874713e-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([[6.6112588381740185, 5.085182061598838e-33, -9.773196693435023e-33], [-6.280039251696005e-33, 6.6112588381740185, 5.758937709455975e-18], [2.6792055193216308e-33, 5.758937709455979e-18, 6.6112588381740185]])
forces = [[ 5.51755593e-33 1.14595392e-32 8.48854758e-33]
[ 2.67389249e-32 -3.60763272e-32 -3.39541903e-33]
[ 1.27328214e-33 -1.08228982e-32 -8.48854758e-33]
[ 2.12213689e-32 -2.50412154e-32 -1.27328214e-33]
[-6.45129616e-32 -6.79083806e-33 1.38469432e-32]
[ 3.39541903e-32 3.73496093e-32 2.37679332e-32]
[ 5.94198330e-33 -2.20702237e-32 3.61824340e-32]
[ 6.79083806e-33 -2.54656427e-32 3.05587713e-32]
[ 5.11434992e-32 -2.03725142e-32 6.11175426e-32]
[-1.69770952e-33 -8.48854758e-32 -2.71633522e-32]
[-1.08653409e-31 -9.50717329e-32 -6.11175426e-32]
[ 1.76561790e-31 2.15609108e-31 8.82808948e-32]
[-6.11175426e-32 2.71633522e-31 1.49398437e-31]
[-1.35816761e-32 -7.98454007e-33 1.34119052e-31]
[ 2.03725142e-32 -7.46992187e-32 1.69770952e-31]
[ 2.71633522e-32 7.09843877e-50 8.14900567e-32]
[ 1.96934304e-31 1.85315604e-31 9.50717329e-32]
[ 4.45648748e-33 1.01862571e-31 1.40909890e-31]
[-1.56189275e-31 1.34119052e-31 6.79083806e-33]
[-1.12048828e-31 -5.77221235e-32 -7.63969282e-33]
[ 8.14900567e-32 -1.18839666e-32 4.41404474e-32]
[ 2.03725142e-32 1.35816761e-32 -4.27822798e-31]
[-4.07450284e-32 -6.87572354e-32 -1.22235085e-31]
[ 1.05257990e-31 -1.65526678e-32 8.14900567e-32]]
stress = [ 1.33409010e-10 1.33409010e-10 1.33409010e-10 8.42447396e-27
4.70003279e-35 -5.91935981e-51]
energy per atom = -4.117353616815964
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0