element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.18686753]
[0.33333333 0.66666667 0.52076763]
[0.33333333 0.66666667 0.6450971 ]]
spacegroup = 194
cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
Step Time Energy fmax
BFGS: 0 10:56:55 -88.365090 2.164660
BFGS: 1 10:56:55 -88.280003 4.370765
BFGS: 2 10:56:55 -88.428835 0.475853
BFGS: 3 10:56:55 -88.431855 0.356303
BFGS: 4 10:56:55 -88.433661 0.201558
BFGS: 5 10:56:55 -88.434622 0.151236
BFGS: 6 10:56:55 -88.437353 0.165905
BFGS: 7 10:56:55 -88.438837 0.148409
BFGS: 8 10:56:56 -88.439721 0.077438
BFGS: 9 10:56:56 -88.439949 0.014592
BFGS: 10 10:56:56 -88.439979 0.007914
BFGS: 11 10:56:56 -88.439982 0.007386
BFGS: 12 10:56:56 -88.439987 0.006548
BFGS: 13 10:56:56 -88.439993 0.004543
BFGS: 14 10:56:56 -88.439998 0.004207
BFGS: 15 10:56:56 -88.440000 0.001979
BFGS: 16 10:56:57 -88.440000 0.000355
BFGS: 17 10:56:57 -88.440000 0.000024
BFGS: 18 10:56:57 -88.440000 0.000002
BFGS: 19 10:56:57 -88.440000 0.000000
BFGS: 20 10:56:57 -88.440000 0.000000
BFGS: 21 10:56:57 -88.440000 0.000000
BFGS: 22 10:56:57 -88.440000 0.000000
Minimization converged after 22 steps.
Maximum force component: 2.1290819498046014e-09 eV/Angstrom
Maximum stress component: 1.527041213767245e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 7.44313521e-35 1.87500000e-01]
[0.00000000e+00 0.00000000e+00 6.87500000e-01]
[3.39135516e-35 4.25856165e-35 8.12500000e-01]
[0.00000000e+00 4.34212239e-37 3.12500000e-01]
[3.33333333e-01 6.66666667e-01 5.20833333e-01]
[6.66666667e-01 3.33333333e-01 2.08333333e-02]
[6.66666667e-01 3.33333333e-01 4.79166667e-01]
[3.33333333e-01 6.66666667e-01 9.79166667e-01]
[3.33333333e-01 6.66666667e-01 6.45833333e-01]
[6.66666667e-01 3.33333333e-01 1.45833333e-01]
[6.66666667e-01 3.33333333e-01 3.54166667e-01]
[3.33333333e-01 6.66666667e-01 8.54166667e-01]]
cellpar = Cell([[2.5222498827151485, 1.8487396294476956e-19, 3.425383272741093e-36], [-1.2611249413575742, 2.1843324731236406, 6.684749961314444e-36], [1.8581869141854146e-35, 4.530740218248383e-35, 12.356450432957537]])
forces = [[-3.31617388e-31 -5.74378164e-31 2.12908195e-09]
[-3.31617388e-31 5.74378164e-31 2.12908195e-09]
[-1.65808694e-30 1.72313449e-30 -2.12908195e-09]
[ 4.97426081e-31 1.29235087e-30 -2.12908195e-09]
[ 6.63234775e-31 5.74378164e-31 7.21256842e-10]
[ 1.65808694e-31 2.64464493e-45 7.21256842e-10]
[-3.31617388e-31 -2.64465708e-45 -7.21256842e-10]
[-4.14521735e-31 -7.17972705e-31 -7.21256842e-10]
[-8.29043469e-31 -8.61567246e-31 -3.24554177e-11]
[-4.97426081e-31 -1.19040754e-46 -3.24554177e-11]
[ 1.13993477e-30 3.23087717e-31 3.24554177e-11]
[ 1.32646955e-30 1.19101521e-46 3.24554177e-11]]
stress = [-1.52704121e-10 -1.52704121e-10 1.06357405e-10 -1.09602189e-32
1.47650658e-32 8.22471027e-26]
energy per atom = -7.369999999987203
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0