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:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
==== 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 14:32:00 -65.731980 2.2198
BFGS: 1 14:32:00 -65.937777 2.1054
BFGS: 2 14:32:00 -66.236735 1.9515
BFGS: 3 14:32:00 -66.514243 1.8105
BFGS: 4 14:32:00 -66.772620 1.6852
BFGS: 5 14:32:01 -67.012385 1.5591
BFGS: 6 14:32:01 -67.233795 1.4339
BFGS: 7 14:32:01 -67.437151 1.3107
BFGS: 8 14:32:01 -67.622825 1.1908
BFGS: 9 14:32:01 -67.791229 1.0776
BFGS: 10 14:32:01 -67.942792 0.9673
BFGS: 11 14:32:01 -68.077948 0.8599
BFGS: 12 14:32:01 -68.197130 0.7553
BFGS: 13 14:32:01 -68.300761 0.6534
BFGS: 14 14:32:01 -68.389259 0.5541
BFGS: 15 14:32:01 -68.463034 0.4574
BFGS: 16 14:32:01 -68.522490 0.3632
BFGS: 17 14:32:01 -68.568022 0.2715
BFGS: 18 14:32:01 -68.600026 0.1822
BFGS: 19 14:32:01 -68.618896 0.0954
BFGS: 20 14:32:01 -68.625042 0.0234
BFGS: 21 14:32:01 -68.625067 0.0253
BFGS: 22 14:32:01 -68.625125 0.0272
BFGS: 23 14:32:01 -68.625184 0.0260
BFGS: 24 14:32:01 -68.625247 0.0218
BFGS: 25 14:32:01 -68.625311 0.0200
BFGS: 26 14:32:01 -68.625401 0.0197
BFGS: 27 14:32:01 -68.625513 0.0137
BFGS: 28 14:32:01 -68.625595 0.0059
BFGS: 29 14:32:01 -68.625620 0.0021
BFGS: 30 14:32:01 -68.625623 0.0007
BFGS: 31 14:32:01 -68.625623 0.0003
BFGS: 32 14:32:01 -68.625623 0.0002
BFGS: 33 14:32:01 -68.625623 0.0000
BFGS: 34 14:32:01 -68.625623 0.0000
BFGS: 35 14:32:01 -68.625623 0.0000
BFGS: 36 14:32:01 -68.625623 0.0000
BFGS: 37 14:32:01 -68.625623 0.0000
BFGS: 38 14:32:01 -68.625623 0.0000
BFGS: 39 14:32:01 -68.625623 0.0000
Minimization converged after 39 steps.
Maximum force component: 3.5373962647966563e-09 eV/Angstrom
Maximum stress component: 1.662547558843145e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[9.93551832e-35 9.66121688e-35 1.87500000e-01]
[0.00000000e+00 0.00000000e+00 6.87500000e-01]
[5.17398943e-36 3.88867693e-35 8.12500000e-01]
[0.00000000e+00 6.33727788e-35 3.12500000e-01]
[3.33333333e-01 6.66666667e-01 5.20833333e-01]
[6.66666667e-01 3.33333333e-01 2.08333334e-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([[2.7304757293397577, 1.8987853240739478e-17, -4.2301266828993535e-34], [-1.3652378646698788, 2.3646613460250743, -8.460477001050116e-34], [-2.0810238602214105e-33, -6.004726851444168e-33, 13.37654458693444]])
forces = [[ 7.85299942e-32 -1.36017940e-31 -3.53739626e-09]
[-1.70752071e-31 2.18026726e-31 -3.53739626e-09]
[-1.34622847e-31 7.77245371e-32 3.53739626e-09]
[-1.79497130e-31 -1.58793737e-42 3.53739626e-09]
[ 8.97485648e-32 1.55449074e-31 -1.96327232e-09]
[ 2.80464265e-31 -1.74880208e-31 -1.96327232e-09]
[ 6.28239954e-31 -1.55449074e-31 1.96327232e-09]
[-2.69245694e-31 1.55449074e-31 1.96327232e-09]
[-4.48742824e-32 7.77245371e-32 -1.53542712e-09]
[ 7.43230302e-32 -5.10067275e-32 -1.53542712e-09]
[ 2.24371412e-31 -3.88622685e-32 1.53542712e-09]
[-1.79497130e-31 -6.89254021e-43 1.53542712e-09]]
stress = [-1.66254756e-10 -1.66254756e-10 1.08663064e-10 -1.03914531e-33
1.18755387e-41 -2.04097783e-26]
energy per atom = -5.718801885242269
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0