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 15:56:46      -50.691914        0.2545
BFGS:    1 15:56:46      -50.694604        0.1717
BFGS:    2 15:56:46      -50.696183        0.1360
BFGS:    3 15:56:46      -50.698463        0.1495
BFGS:    4 15:56:46      -50.699791        0.1301
BFGS:    5 15:56:46      -50.700570        0.0506
BFGS:    6 15:56:46      -50.700703        0.0141
BFGS:    7 15:56:46      -50.700716        0.0103
BFGS:    8 15:56:46      -50.700721        0.0101
BFGS:    9 15:56:46      -50.700733        0.0109
BFGS:   10 15:56:46      -50.700746        0.0126
BFGS:   11 15:56:46      -50.700755        0.0073
BFGS:   12 15:56:46      -50.700757        0.0018
BFGS:   13 15:56:46      -50.700757        0.0001
BFGS:   14 15:56:46      -50.700757        0.0000
BFGS:   15 15:56:46      -50.700757        0.0000
BFGS:   16 15:56:46      -50.700757        0.0000
BFGS:   17 15:56:46      -50.700757        0.0000
BFGS:   18 15:56:46      -50.700757        0.0000
BFGS:   19 15:56:46      -50.700757        0.0000
Minimization converged after 19 steps.
Maximum force component: 2.8153843529965507e-09 eV/Angstrom
Maximum stress component: 2.0799408215574437e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.79796278e-36 1.62397974e-35 1.82775014e-09]
 [6.45822413e-36 7.00424929e-36 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [0.00000000e+00 0.00000000e+00 1.87500002e-01]
 [0.00000000e+00 0.00000000e+00 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.084677811831286, -2.1075433927677248e-19, -1.045629026211852e-37], [-1.542338905915643, 2.6714093475360876, -2.604124624637565e-37], [-9.10295679787305e-37, -9.391192044688872e-37, 10.074515547279125]])
forces =  [[-3.16846580e-31 -1.53662425e-31 -1.70677281e-09]
 [ 4.11900553e-32 -2.46957468e-31 -1.70677281e-09]
 [ 4.05563622e-31 -2.62470256e-46  2.81538435e-09]
 [-5.38639185e-32  9.32950436e-32  2.81538435e-09]
 [-4.30911348e-31  4.39035499e-32  9.11331472e-10]
 [ 8.87170423e-32 -1.53662425e-31  9.11331472e-10]
 [-3.42194306e-31  5.92697924e-31 -2.01994302e-09]
 [ 4.56259075e-31  8.78070998e-32 -2.01994302e-09]]
stress =  [1.73946733e-11 1.73946733e-11 2.07994082e-10 7.24153098e-45
 2.50816667e-45 8.14662594e-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