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 11:27:13      -51.284662         0.266135
BFGS:    1 11:27:13      -51.287436         0.206092
BFGS:    2 11:27:13      -51.290598         0.141363
BFGS:    3 11:27:13      -51.292519         0.142282
BFGS:    4 11:27:13      -51.294895         0.121856
BFGS:    5 11:27:13      -51.295425         0.052957
BFGS:    6 11:27:14      -51.295541         0.018763
BFGS:    7 11:27:14      -51.295572         0.014690
BFGS:    8 11:27:14      -51.295587         0.010980
BFGS:    9 11:27:14      -51.295593         0.008387
BFGS:   10 11:27:14      -51.295597         0.006885
BFGS:   11 11:27:14      -51.295605         0.011369
BFGS:   12 11:27:14      -51.295617         0.013504
BFGS:   13 11:27:14      -51.295630         0.010063
BFGS:   14 11:27:14      -51.295635         0.003518
BFGS:   15 11:27:14      -51.295636         0.000820
BFGS:   16 11:27:14      -51.295637         0.000140
BFGS:   17 11:27:14      -51.295637         0.000029
BFGS:   18 11:27:14      -51.295637         0.000005
BFGS:   19 11:27:14      -51.295637         0.000000
BFGS:   20 11:27:14      -51.295637         0.000000
BFGS:   21 11:27:14      -51.295637         0.000000
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