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:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:10:18      -50.691914         0.254472
BFGS:    1 12:10:18      -50.694604         0.171681
BFGS:    2 12:10:18      -50.696183         0.136003
BFGS:    3 12:10:18      -50.698463         0.149505
BFGS:    4 12:10:18      -50.699791         0.130104
BFGS:    5 12:10:18      -50.700570         0.050612
BFGS:    6 12:10:18      -50.700703         0.014127
BFGS:    7 12:10:18      -50.700716         0.010299
BFGS:    8 12:10:18      -50.700721         0.010115
BFGS:    9 12:10:18      -50.700733         0.010925
BFGS:   10 12:10:18      -50.700746         0.012579
BFGS:   11 12:10:18      -50.700755         0.007291
BFGS:   12 12:10:18      -50.700757         0.001753
BFGS:   13 12:10:18      -50.700757         0.000101
BFGS:   14 12:10:18      -50.700757         0.000010
BFGS:   15 12:10:18      -50.700757         0.000004
BFGS:   16 12:10:18      -50.700757         0.000001
BFGS:   17 12:10:18      -50.700757         0.000000
BFGS:   18 12:10:18      -50.700757         0.000000
BFGS:   19 12:10:18      -50.700757         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.8153758951605817e-09 eV/Angstrom
Maximum stress component: 2.079941799181543e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 2.11901683e-35 1.82774998e-09]
 [1.46151237e-35 1.48504254e-35 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [0.00000000e+00 4.66970643e-38 1.87500002e-01]
 [4.97579456e-37 9.92254854e-37 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.084677811831285, 2.299516997476516e-19, -7.964038441264326e-37], [-1.5423389059156425, 2.671409347536088, -1.1549655871971819e-36], [-4.614635224375194e-36, -3.8821840573051685e-36, 10.074515547279125]])
forces =  [[-4.05563622e-31  6.57657772e-46 -1.70674237e-09]
 [ 4.05563622e-31 -5.70746149e-31 -1.70674237e-09]
 [-1.28958387e-45 -1.08489658e-45  2.81537590e-09]
 [-1.20401700e-31 -1.09758875e-32  2.81537590e-09]
 [ 7.04983640e-31 -2.33237609e-31  9.11314617e-10]
 [-1.01390905e-30  3.51228399e-31  9.11314617e-10]
 [-5.06954527e-31  1.75614200e-31 -2.01994814e-09]
 [ 7.09736338e-31 -5.70746149e-31 -2.01994814e-09]]
stress =  [ 1.73942834e-11  1.73942834e-11  2.07994180e-10 -1.52663281e-34
  2.64420559e-34  2.35394253e-27]
energy per atom =  -6.337594632028319
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0