element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.86916696]
[0.33333333 0.66666667 0.13083843]]
spacegroup = 194
cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
Step Time Energy fmax
BFGS: 0 10:57:04 -87.965239 1.548615
BFGS: 1 10:57:04 -88.031026 1.425466
BFGS: 2 10:57:04 -88.159798 1.153546
BFGS: 3 10:57:04 -88.261928 0.890202
BFGS: 4 10:57:04 -88.337991 0.635357
BFGS: 5 10:57:04 -88.389176 0.388627
BFGS: 6 10:57:04 -88.416018 0.149952
BFGS: 7 10:57:04 -88.420903 0.061791
BFGS: 8 10:57:05 -88.421015 0.012429
BFGS: 9 10:57:05 -88.421020 0.002332
BFGS: 10 10:57:05 -88.421020 0.002331
BFGS: 11 10:57:05 -88.421035 0.013341
BFGS: 12 10:57:05 -88.421059 0.024678
BFGS: 13 10:57:05 -88.421123 0.041971
BFGS: 14 10:57:05 -88.421231 0.052963
BFGS: 15 10:57:05 -88.421343 0.046152
BFGS: 16 10:57:06 -88.421429 0.021345
BFGS: 17 10:57:06 -88.421443 0.004261
BFGS: 18 10:57:06 -88.421444 0.000781
BFGS: 19 10:57:06 -88.421444 0.000093
BFGS: 20 10:57:06 -88.421444 0.000018
BFGS: 21 10:57:06 -88.421444 0.000001
BFGS: 22 10:57:06 -88.421444 0.000000
Minimization converged after 22 steps.
Maximum force component: 5.90929888163929e-09 eV/Angstrom
Maximum stress component: 2.343701494638437e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.11565991e-34 0.00000000e+00 2.50000000e-01]
[1.25984503e-34 1.67532762e-34 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 8.71195560e-01]
[6.66666667e-01 3.33333333e-01 3.71195560e-01]
[6.66666667e-01 3.33333333e-01 1.28804440e-01]
[3.33333333e-01 6.66666667e-01 6.28804440e-01]
[3.33333333e-01 6.66666667e-01 1.28805890e-01]
[6.66666667e-01 3.33333333e-01 6.28805890e-01]
[6.66666667e-01 3.33333333e-01 8.71194110e-01]
[3.33333333e-01 6.66666667e-01 3.71194110e-01]]
cellpar = Cell([[2.530404557932183, 5.5551578618439686e-18, 6.887155562553089e-22], [-1.2652022789660915, 2.1913946290212025, 1.3774311125163332e-21], [9.520571321598796e-21, 2.74835220768205e-20, 34.97444711086398]])
forces = [[-1.99613723e-30 1.15247037e-30 3.62200518e-52]
[ 1.82979246e-30 -1.15247037e-30 -4.07475583e-52]
[-9.98068615e-31 5.76235184e-31 1.81100259e-52]
[ 9.98068615e-31 -5.76235184e-31 -1.81100259e-52]
[-3.81855523e-30 -2.95592689e-30 -5.77815508e-09]
[ 8.39098304e-31 -8.71827873e-30 -5.77815508e-09]
[ 3.83934833e-30 2.91991219e-30 5.77815508e-09]
[-8.39098304e-31 8.71827873e-30 5.77815508e-09]
[-3.23046167e-30 -1.83448218e-30 -5.90929888e-09]
[-4.44186783e-31 -4.35551111e-30 -5.90929888e-09]
[ 2.56508259e-30 2.98695254e-30 5.90929888e-09]
[ 4.44186783e-31 4.35551111e-30 5.90929888e-09]]
stress = [ 2.34370149e-11 2.34370149e-11 -1.14590806e-11 4.33575317e-28
1.50194894e-28 -6.57804623e-27]
energy per atom = -7.368453637219575
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0