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 13:55:55 -63.971364 1.7202
BFGS: 1 13:55:55 -64.097038 1.6892
BFGS: 2 13:55:55 -64.345545 1.6238
BFGS: 3 13:55:55 -64.584007 1.5552
BFGS: 4 13:55:55 -64.811940 1.4834
BFGS: 5 13:55:55 -65.028846 1.4081
BFGS: 6 13:55:55 -65.234209 1.3294
BFGS: 7 13:55:55 -65.427495 1.2471
BFGS: 8 13:55:55 -65.608156 1.1611
BFGS: 9 13:55:55 -65.775622 1.0712
BFGS: 10 13:55:55 -65.929306 0.9773
BFGS: 11 13:55:55 -66.068602 0.8793
BFGS: 12 13:55:55 -66.192885 0.7771
BFGS: 13 13:55:55 -66.301508 0.6705
BFGS: 14 13:55:55 -66.393803 0.5594
BFGS: 15 13:55:55 -66.469082 0.4436
BFGS: 16 13:55:55 -66.526635 0.3230
BFGS: 17 13:55:56 -66.565727 0.1974
BFGS: 18 13:55:56 -66.585600 0.0667
BFGS: 19 13:55:56 -66.588084 0.0021
BFGS: 20 13:55:56 -66.588087 0.0000
BFGS: 21 13:55:56 -66.588087 0.0000
Minimization converged after 21 steps.
Maximum force component: 6.875381782522593e-30 eV/Angstrom
Maximum stress component: 5.461319260590496e-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 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 5.31409989e-68 2.98231802e-50]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[2.42313339e-50 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([[5.735704246564852, -1.1993570443220824e-32, 1.145077189996007e-33], [-1.870443476790986e-32, 5.735704246564852, -1.02202733223708e-17], [1.5254737782865652e-34, -1.0220273322370795e-17, 5.735704246564852]])
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]
[-9.42640176e-31 2.00311037e-30 5.10793145e-30]
[ 6.30390618e-31 -3.16373609e-30 1.17830022e-30]
[-8.36593156e-31 2.78078852e-30 -5.23165298e-30]
[ 8.01244149e-31 -2.98109956e-30 -5.37304900e-30]
[ 3.29924062e-31 3.13427858e-30 -2.96931655e-30]
[ 7.60003642e-31 -1.70853532e-30 -3.77056070e-30]
[ 6.12716114e-31 -1.24899823e-30 6.87538178e-30]
[ 8.83725165e-33 2.94575055e-30 5.58514304e-30]]
stress = [ 5.46131926e-10 5.46131926e-10 5.46131926e-10 -1.60029306e-26
8.52426974e-60 2.85420023e-59]
energy per atom = -4.161755414928011
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0