element(s):
['Co', 'Fe']
AFLOW prototype label:
A7B9_cP16_221_acd_bg
Parameter names:
['a', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8141', '0.24871136']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0.5 0. 0. ]
[0.5 0.5 0.5 ]
[0.24871136 0.24871136 0.24871136]]
spacegroup = 221
cell = [[5.8141, 0, 0], [0, 5.8141, 0], [0, 0, 5.8141]]
=========================================
Step Time Energy fmax
BFGS: 0 17:06:09 -27.679966 0.8624
BFGS: 1 17:06:09 -27.711768 0.8440
BFGS: 2 17:06:09 -27.833272 0.7656
BFGS: 3 17:06:10 -27.942066 0.6810
BFGS: 4 17:06:10 -28.037282 0.5897
BFGS: 5 17:06:11 -28.118014 0.4912
BFGS: 6 17:06:11 -28.183322 0.3851
BFGS: 7 17:06:11 -28.232222 0.2710
BFGS: 8 17:06:12 -28.263696 0.1484
BFGS: 9 17:06:12 -28.276727 0.0706
BFGS: 10 17:06:13 -28.277447 0.0543
BFGS: 11 17:06:13 -28.277994 0.0265
BFGS: 12 17:06:14 -28.278227 0.0061
BFGS: 13 17:06:14 -28.278249 0.0011
BFGS: 14 17:06:15 -28.278250 0.0001
BFGS: 15 17:06:15 -28.278250 0.0000
BFGS: 16 17:06:16 -28.278250 0.0000
BFGS: 17 17:06:16 -28.278250 0.0000
Minimization converged after 17 steps.
Maximum force component: 2.1320653998801322e-10 eV/Angstrom
Maximum stress component: 1.1511634065248249e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.45015208e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 4.08181523e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.36060508e-34]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[4.83384026e-49 5.00000000e-01 1.36060508e-34]
[1.93353611e-48 6.80302538e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.49300909e-01 2.49300909e-01 2.49300909e-01]
[7.50699091e-01 7.50699091e-01 2.49300909e-01]
[7.50699091e-01 2.49300909e-01 7.50699091e-01]
[2.49300909e-01 7.50699091e-01 7.50699091e-01]
[2.49300909e-01 2.49300909e-01 7.50699091e-01]
[7.50699091e-01 7.50699091e-01 7.50699091e-01]
[2.49300909e-01 7.50699091e-01 2.49300909e-01]
[7.50699091e-01 2.49300909e-01 2.49300909e-01]]
cellpar = Cell([[5.661980771990713, 1.3755097869190573e-32, 1.9931023243679893e-32], [-3.5511344725296573e-32, 5.661980771990713, -1.0378622366597124e-17], [-7.276121239912618e-32, -1.0378622366597042e-17, 5.661980771990713]])
forces = [[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[ 0.0000000e+00 0.0000000e+00 0.0000000e+00]
[-2.1320654e-10 -2.1320654e-10 -2.1320654e-10]
[ 2.1320654e-10 2.1320654e-10 -2.1320654e-10]
[ 2.1320654e-10 -2.1320654e-10 2.1320654e-10]
[-2.1320654e-10 2.1320654e-10 2.1320654e-10]
[-2.1320654e-10 -2.1320654e-10 2.1320654e-10]
[ 2.1320654e-10 2.1320654e-10 2.1320654e-10]
[-2.1320654e-10 2.1320654e-10 -2.1320654e-10]
[ 2.1320654e-10 -2.1320654e-10 -2.1320654e-10]]
stress = [ 1.15116341e-10 1.15116341e-10 1.15116341e-10 -1.56993826e-27
1.28162929e-34 -1.58227989e-51]
energy per atom = -1.767390617286075
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0