element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 17:10:51 -109.155883 9.984734
BFGS: 1 17:10:51 -109.060094 11.607621
BFGS: 2 17:10:51 -109.828518 9.647787
BFGS: 3 17:10:51 -108.284217 14.083306
BFGS: 4 17:10:51 -110.296224 4.086738
BFGS: 5 17:10:51 -106.780044 18.927087
BFGS: 6 17:10:51 -110.649430 1.425756
BFGS: 7 17:10:51 -110.372259 6.667829
BFGS: 8 17:10:51 -110.747166 1.242918
BFGS: 9 17:10:51 -110.808151 1.107834
BFGS: 10 17:10:51 -110.900355 0.950004
BFGS: 11 17:10:51 -110.979150 0.789965
BFGS: 12 17:10:51 -111.044407 0.640846
BFGS: 13 17:10:51 -111.095746 0.495963
BFGS: 14 17:10:51 -111.133177 0.355856
BFGS: 15 17:10:51 -111.156985 0.219836
BFGS: 16 17:10:51 -111.167659 0.087986
BFGS: 17 17:10:51 -111.168535 0.050051
BFGS: 18 17:10:51 -111.168691 0.050663
BFGS: 19 17:10:51 -111.169312 0.041699
BFGS: 20 17:10:51 -111.169510 0.031531
BFGS: 21 17:10:51 -111.169638 0.025265
BFGS: 22 17:10:51 -111.169760 0.027305
BFGS: 23 17:10:51 -111.169983 0.040893
BFGS: 24 17:10:51 -111.170203 0.045471
BFGS: 25 17:10:52 -111.170315 0.025024
BFGS: 26 17:10:52 -111.170336 0.007871
BFGS: 27 17:10:52 -111.170338 0.005814
BFGS: 28 17:10:52 -111.170339 0.004704
BFGS: 29 17:10:52 -111.170342 0.007683
BFGS: 30 17:10:52 -111.170347 0.010721
BFGS: 31 17:10:52 -111.170351 0.008598
BFGS: 32 17:10:52 -111.170352 0.003286
BFGS: 33 17:10:52 -111.170353 0.000497
BFGS: 34 17:10:52 -111.170353 0.000036
BFGS: 35 17:10:52 -111.170353 0.000007
BFGS: 36 17:10:52 -111.170353 0.000002
BFGS: 37 17:10:52 -111.170353 0.000000
BFGS: 38 17:10:52 -111.170353 0.000000
BFGS: 39 17:10:52 -111.170353 0.000000
BFGS: 40 17:10:52 -111.170353 0.000000
BFGS: 41 17:10:52 -111.170353 0.000000
Minimization converged after 41 steps.
Maximum force component: 7.777529009711515e-09 eV/Angstrom
Maximum stress component: 3.713892153381793e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.80411647 0.25 0.07820926]
[0.69588353 0.75 0.57820926]
[0.19588353 0.75 0.92179074]
[0.30411647 0.25 0.42179074]
[0.18860129 0.25 0.70202744]
[0.31139871 0.75 0.20202744]
[0.81139871 0.75 0.29797256]
[0.68860129 0.25 0.79797256]
[0.52427496 0.25 0.90998129]
[0.97572504 0.75 0.40998129]
[0.47572504 0.75 0.09001871]
[0.02427496 0.25 0.59001871]
[0.4632067 0.25 0.56651598]
[0.0367933 0.75 0.06651598]
[0.5367933 0.75 0.43348402]
[0.9632067 0.25 0.93348402]]
cellpar = Cell([[9.257689392006625, -4.4509999130128724e-35, 0.0], [-2.1785442376418482e-35, 2.5753987444996738, 0.0], [0.0, 0.0, 4.301407791897488]])
forces = [[ 6.19573032e-09 -5.07907846e-30 4.82148987e-10]
[-6.19573032e-09 -1.01581569e-30 4.82148987e-10]
[-6.19573032e-09 3.04744708e-30 -4.82148987e-10]
[ 6.19573032e-09 2.03163138e-30 -4.82148987e-10]
[ 7.77752901e-09 -3.73935433e-44 -3.76677967e-09]
[-7.77752901e-09 2.03163138e-30 -3.76677967e-09]
[-7.77752901e-09 -2.03163138e-30 3.76677967e-09]
[ 7.77752901e-09 -2.03163138e-30 3.76677967e-09]
[ 7.74675918e-09 -4.06326277e-30 2.96779890e-09]
[-7.74675918e-09 2.03163138e-30 2.96779890e-09]
[-7.74675918e-09 3.72456052e-44 -2.96779890e-09]
[ 7.74675918e-09 -2.03163138e-30 -2.96779890e-09]
[ 1.87440646e-09 6.09489415e-30 2.16860474e-09]
[-1.87440646e-09 6.09489415e-30 2.16860474e-09]
[-1.87440646e-09 6.09489415e-30 -2.16860474e-09]
[ 1.87440646e-09 6.09489415e-30 -2.16860474e-09]]
stress = [ 3.71389215e-10 2.37641619e-10 -1.57404891e-10 0.00000000e+00
0.00000000e+00 2.98603137e-45]
energy per atom = -6.948147033050346
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0