element(s):
['Fe', '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:
['6.6153']
model name:
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]]
=========================================
Step Time Energy fmax
BFGS: 0 14:03:12 -100.805585 0.124414
BFGS: 1 14:03:13 -100.806236 0.119810
BFGS: 2 14:03:13 -100.814483 0.001346
BFGS: 3 14:03:13 -100.814484 0.000013
BFGS: 4 14:03:14 -100.814484 0.000000
Minimization converged after 4 steps.
Maximum force component: 2.4510395244072223e-31 eV/Angstrom
Maximum stress component: 9.55352920515535e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 5.77778983e-34 5.73811460e-34]
[6.41976648e-35 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 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([[6.6283983451689155, -1.9294276415167713e-35, -3.8765157583706445e-35], [-1.5161694403573035e-37, 6.6283983451689155, -5.2693242988815156e-21], [1.65912820953708e-34, -5.2693242988815156e-21, 6.6283983451689155]])
forces = [[ 8.52973264e-68 -3.82974926e-33 3.40422156e-33]
[-1.02126647e-32 -7.23397082e-33 1.48934693e-33]
[ 8.51055390e-34 -1.70211078e-33 -1.61700524e-32]
[-5.95738773e-33 -2.55316617e-33 3.19145771e-33]
[-3.40422156e-33 -1.02126647e-32 -4.25527695e-34]
[ 5.95738773e-33 1.36168862e-32 -1.70211078e-33]
[ 1.02126647e-32 -1.10637201e-32 -4.25527695e-34]
[-3.40422156e-33 -1.44679416e-32 3.40422156e-33]
[-2.04253294e-32 -5.78717665e-32 -5.44675450e-32]
[ 1.22551976e-31 -9.53182037e-32 6.80844312e-32]
[ 3.40422156e-32 -3.40422156e-32 2.04253294e-31]
[-2.67018629e-32 2.04253294e-32 -4.08506587e-32]
[ 4.08506587e-32 -2.45103952e-31 -1.08935090e-31]
[-9.44671483e-32 -6.80844312e-32 5.44675450e-32]
[ 3.06379941e-32 3.38294518e-32 -6.12759881e-32]
[-1.36168862e-32 -8.17013175e-32 6.49494365e-53]
[ 6.80844312e-33 6.80844312e-33 -1.44679416e-31]
[-7.48928744e-32 -3.06379941e-32 2.43560387e-53]
[ 1.80423743e-31 -3.06379941e-32 -1.31488058e-31]
[ 4.42548803e-32 3.40422156e-33 1.63402635e-31]
[-6.80276185e-67 -6.12759881e-32 -2.72337725e-32]
[-1.63402635e-31 1.36168862e-31 -1.08935090e-31]
[ 3.40422156e-32 -6.12759881e-32 2.04253294e-31]
[ 1.02126647e-32 -6.80844312e-32 -3.61698541e-32]]
stress = [-9.55352921e-11 -9.55352921e-11 -9.55352921e-11 -2.18265613e-26
-5.84469727e-36 -7.70876936e-52]
energy per atom = -4.200603504376229
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0