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_LeeShimPark_2001_FeCr__MO_150993986463_001
==== 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 -64.151461 1.726717
BFGS: 1 16:35:45 -64.278078 1.695149
BFGS: 2 16:35:45 -64.527418 1.628869
BFGS: 3 16:35:45 -64.766582 1.559439
BFGS: 4 16:35:45 -64.995087 1.486754
BFGS: 5 16:35:45 -65.212440 1.410709
BFGS: 6 16:35:45 -65.418127 1.331195
BFGS: 7 16:35:45 -65.611619 1.248101
BFGS: 8 16:35:45 -65.792372 1.161309
BFGS: 9 16:35:45 -65.959821 1.070703
BFGS: 10 16:35:45 -66.113386 0.976159
BFGS: 11 16:35:45 -66.252466 0.877552
BFGS: 12 16:35:45 -66.376442 0.774754
BFGS: 13 16:35:45 -66.484676 0.667630
BFGS: 14 16:35:45 -66.576508 0.556044
BFGS: 15 16:35:45 -66.651259 0.439855
BFGS: 16 16:35:45 -66.708227 0.318919
BFGS: 17 16:35:46 -66.746690 0.193086
BFGS: 18 16:35:46 -66.765900 0.062204
BFGS: 19 16:35:46 -66.768060 0.001816
BFGS: 20 16:35:46 -66.768062 0.000016
BFGS: 21 16:35:46 -66.768062 0.000000
Minimization converged after 21 steps.
Maximum force component: 1.0465868884891848e-30 eV/Angstrom
Maximum stress component: 3.4012838698269613e-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]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 3.35744186e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.01446511e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 3.35744186e-34]
[1.03991478e-66 3.35744186e-34 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([[5.736301702976215, 3.4496550778224026e-32, 6.60980915735013e-32], [-1.776729176290495e-32, 5.736301702976215, -3.9171467238450444e-18], [-5.000647404919686e-32, -3.9171467238449466e-18, 5.736301702976215]])
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]
[-1.00165951e-31 -1.41410755e-31 1.04658689e-30]
[-4.02136834e-31 2.29055962e-31 5.79636792e-31]
[ 1.69398300e-31 1.23734410e-31 -1.01344374e-30]
[-2.53360936e-31 1.60928385e-31 -1.00755163e-30]
[ 2.35684591e-31 2.06224017e-31 -6.65808971e-31]
[ 1.62769671e-31 -2.03876378e-31 -5.53858790e-31]
[-4.12448035e-32 -2.90186653e-31 4.57375410e-31]
[ 1.72344357e-31 2.41576706e-31 6.73542371e-31]]
stress = [ 3.40128387e-10 3.40128387e-10 3.40128387e-10 2.43453016e-26
6.24317112e-35 -1.02544824e-52]
energy per atom = -4.173003863875741
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0