element(s):
['C']
AFLOW prototype label:
A_oC8_65_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767']
model name:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.5860263 0. 0. ]
[0.68934767 0. 0.5 ]]
spacegroup = 65
cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]]
=========================================
Step Time Energy fmax
BFGS: 0 16:54:34 -41.359249 5.691817
BFGS: 1 16:54:34 -42.211567 3.483975
BFGS: 2 16:54:34 -42.497202 2.470394
BFGS: 3 16:54:34 -42.752589 2.128261
BFGS: 4 16:54:34 -42.966423 1.886813
BFGS: 5 16:54:34 -43.148583 1.683374
BFGS: 6 16:54:34 -43.304035 1.499109
BFGS: 7 16:54:34 -43.436992 1.326881
BFGS: 8 16:54:34 -43.550802 1.163390
BFGS: 9 16:54:34 -43.648016 1.006800
BFGS: 10 16:54:34 -43.730561 0.855932
BFGS: 11 16:54:34 -43.799905 0.709956
BFGS: 12 16:54:35 -43.857179 0.568244
BFGS: 13 16:54:35 -43.903279 0.571253
BFGS: 14 16:54:35 -43.938932 0.555219
BFGS: 15 16:54:35 -43.964772 0.508214
BFGS: 16 16:54:35 -43.981430 0.416041
BFGS: 17 16:54:35 -43.988880 0.291068
BFGS: 18 16:54:35 -43.993362 0.166949
BFGS: 19 16:54:35 -43.997299 0.058679
BFGS: 20 16:54:35 -43.998065 0.052901
BFGS: 21 16:54:35 -43.998181 0.047501
BFGS: 22 16:54:35 -43.998232 0.045103
BFGS: 23 16:54:35 -43.998420 0.038037
BFGS: 24 16:54:35 -43.998756 0.045133
BFGS: 25 16:54:35 -43.999347 0.065830
BFGS: 26 16:54:35 -43.999913 0.057176
BFGS: 27 16:54:35 -44.000167 0.025406
BFGS: 28 16:54:35 -44.000212 0.016111
BFGS: 29 16:54:35 -44.000224 0.016836
BFGS: 30 16:54:35 -44.000246 0.018341
BFGS: 31 16:54:35 -44.000295 0.019123
BFGS: 32 16:54:35 -44.000384 0.025734
BFGS: 33 16:54:35 -44.000491 0.025113
BFGS: 34 16:54:35 -44.000554 0.012599
BFGS: 35 16:54:35 -44.000567 0.002478
BFGS: 36 16:54:35 -44.000568 0.000232
BFGS: 37 16:54:35 -44.000568 0.000055
BFGS: 38 16:54:36 -44.000568 0.000020
BFGS: 39 16:54:36 -44.000568 0.000003
BFGS: 40 16:54:36 -44.000568 0.000000
BFGS: 41 16:54:36 -44.000568 0.000000
Minimization converged after 41 steps.
Maximum force component: 7.355748010695606e-09 eV/Angstrom
Maximum stress component: 8.693052033244049e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[5.92149862e-01 0.00000000e+00 0.00000000e+00]
[4.07850138e-01 0.00000000e+00 4.62762739e-35]
[9.21498617e-02 5.00000000e-01 0.00000000e+00]
[9.07850138e-01 5.00000000e-01 2.85858186e-35]
[6.93535852e-01 0.00000000e+00 5.00000000e-01]
[3.06464148e-01 0.00000000e+00 5.00000000e-01]
[1.93535852e-01 5.00000000e-01 5.00000000e-01]
[8.06464148e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[8.581411027347043, -9.535125475238397e-36, 0.0], [8.824875043889757e-37, 2.73867959054156, 0.0], [0.0, 0.0, 2.7545678999931718]])
forces = [[ 6.82701828e-09 2.10980201e-33 0.00000000e+00]
[-6.82701828e-09 -1.05490101e-33 0.00000000e+00]
[ 6.82701828e-09 2.10980201e-33 3.39526707e-32]
[-6.82701828e-09 -1.05490101e-33 -6.79053415e-32]
[ 7.35574801e-09 6.75136644e-32 0.00000000e+00]
[-7.35574801e-09 -6.75136644e-32 0.00000000e+00]
[ 7.35574801e-09 6.75136644e-32 -3.39526707e-32]
[-7.35574801e-09 -6.75136644e-32 6.79053415e-32]]
stress = [ 1.48420781e-10 8.69305203e-10 7.79101950e-10 0.00000000e+00
0.00000000e+00 -1.92955892e-47]
energy per atom = -5.500071001339763
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0