element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0773']
model name:
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]]
=========================================
Step Time Energy fmax
BFGS: 0 16:35:45 -63.971364 1.720162
BFGS: 1 16:35:45 -64.097038 1.689152
BFGS: 2 16:35:45 -64.345545 1.623757
BFGS: 3 16:35:45 -64.584007 1.555195
BFGS: 4 16:35:45 -64.811940 1.483360
BFGS: 5 16:35:45 -65.028846 1.408143
BFGS: 6 16:35:45 -65.234209 1.329432
BFGS: 7 16:35:46 -65.427495 1.247112
BFGS: 8 16:35:46 -65.608156 1.161063
BFGS: 9 16:35:46 -65.775622 1.071163
BFGS: 10 16:35:46 -65.929306 0.977287
BFGS: 11 16:35:46 -66.068602 0.879304
BFGS: 12 16:35:46 -66.192885 0.777081
BFGS: 13 16:35:46 -66.301508 0.670480
BFGS: 14 16:35:46 -66.393803 0.559360
BFGS: 15 16:35:46 -66.469082 0.443575
BFGS: 16 16:35:46 -66.526635 0.322975
BFGS: 17 16:35:46 -66.565727 0.197406
BFGS: 18 16:35:46 -66.585600 0.066710
BFGS: 19 16:35:47 -66.588084 0.002067
BFGS: 20 16:35:47 -66.588087 0.000021
BFGS: 21 16:35:47 -66.588087 0.000000
Minimization converged after 21 steps.
Maximum force component: 8.7194216265068e-31 eV/Angstrom
Maximum stress component: 5.461312135438658e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[9.54341767e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.38585442e-49 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[2.77412640e-66 0.00000000e+00 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[5.735704246564851, 2.456652328728654e-32, -1.9796701184324726e-32], [5.923375601077419e-32, 5.735704246564851, -2.4455842418878953e-17], [-5.955876699551325e-32, -2.4455842418878928e-17, 5.735704246564851]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.82792053e-31 5.53801103e-31 -5.74421357e-31]
[-8.83725165e-32 -4.97831843e-31 6.48065121e-32]
[ 2.38605795e-31 8.71942163e-31 3.65273068e-31]
[ 5.89150110e-32 -7.65895143e-31 -4.71320088e-32]
[ 4.12405077e-31 6.36282119e-31 4.65428587e-31]
[ 1.67907781e-31 -4.35971081e-31 8.83725165e-32]
[-6.48065121e-32 -5.86204359e-31 -7.98298399e-31]
[ 4.30079580e-31 6.36282119e-31 2.01783913e-31]]
stress = [ 5.46131214e-10 5.46131214e-10 5.46131214e-10 -2.71470069e-26
-4.95654951e-34 7.85353977e-50]
energy per atom = -4.1617554149280105
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0