element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:56:37      -51.284662        0.2661
BFGS:    1 15:56:37      -51.287436        0.2061
BFGS:    2 15:56:37      -51.290598        0.1414
BFGS:    3 15:56:37      -51.292519        0.1423
BFGS:    4 15:56:37      -51.294895        0.1219
BFGS:    5 15:56:37      -51.295425        0.0530
BFGS:    6 15:56:37      -51.295541        0.0188
BFGS:    7 15:56:37      -51.295572        0.0147
BFGS:    8 15:56:37      -51.295587        0.0110
BFGS:    9 15:56:37      -51.295593        0.0084
BFGS:   10 15:56:37      -51.295597        0.0069
BFGS:   11 15:56:37      -51.295605        0.0114
BFGS:   12 15:56:37      -51.295617        0.0135
BFGS:   13 15:56:37      -51.295630        0.0101
BFGS:   14 15:56:37      -51.295635        0.0035
BFGS:   15 15:56:37      -51.295636        0.0008
BFGS:   16 15:56:37      -51.295637        0.0001
BFGS:   17 15:56:37      -51.295637        0.0000
BFGS:   18 15:56:37      -51.295637        0.0000
BFGS:   19 15:56:37      -51.295637        0.0000
BFGS:   20 15:56:37      -51.295637        0.0000
BFGS:   21 15:56:37      -51.295637        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.262158238508505e-09 eV/Angstrom
Maximum stress component: 8.663614806363788e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 1.82348445e-09]
 [8.26788467e-36 3.85018433e-35 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [5.16607191e-37 0.00000000e+00 1.87500002e-01]
 [0.00000000e+00 4.68359117e-37 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.083000337695202, -7.885756859249738e-19, -2.4083471721463666e-38], [-1.541500168847601, 2.6699566123200476, -5.316522900190318e-38], [-4.26307401156717e-37, -6.211841626060824e-37, 10.06903693881771]])
forces =  [[ 1.21602922e-30 -7.02074797e-31 -1.26045174e-09]
 [-1.41870076e-30  3.51037398e-31 -1.26045174e-09]
 [ 2.02671536e-31 -3.51037398e-31 -1.11528609e-09]
 [-4.05343073e-31  6.89084775e-47 -1.11528609e-09]
 [-1.46214469e-48 -3.51037398e-31  1.13572263e-10]
 [-2.02671536e-31 -3.51037398e-31  1.13572263e-10]
 [-6.08014609e-31  3.51037398e-31  2.26215824e-09]
 [ 6.08014609e-31 -3.51037398e-31  2.26215824e-09]]
stress =  [ 1.96327484e-11  1.96327484e-11 -8.66361481e-11  6.11317823e-34
  1.05883353e-33 -3.46341274e-27]
energy per atom =  -6.411954566869779
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0