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 13:12:06      -51.284662         0.266135
BFGS:    1 13:12:06      -51.287436         0.206092
BFGS:    2 13:12:07      -51.290598         0.141363
BFGS:    3 13:12:07      -51.292519         0.142282
BFGS:    4 13:12:07      -51.294895         0.121856
BFGS:    5 13:12:07      -51.295425         0.052957
BFGS:    6 13:12:07      -51.295541         0.018763
BFGS:    7 13:12:07      -51.295572         0.014690
BFGS:    8 13:12:07      -51.295587         0.010980
BFGS:    9 13:12:07      -51.295593         0.008387
BFGS:   10 13:12:07      -51.295597         0.006885
BFGS:   11 13:12:07      -51.295605         0.011369
BFGS:   12 13:12:07      -51.295617         0.013504
BFGS:   13 13:12:07      -51.295630         0.010063
BFGS:   14 13:12:07      -51.295635         0.003518
BFGS:   15 13:12:07      -51.295636         0.000820
BFGS:   16 13:12:07      -51.295637         0.000140
BFGS:   17 13:12:07      -51.295637         0.000029
BFGS:   18 13:12:07      -51.295637         0.000005
BFGS:   19 13:12:07      -51.295637         0.000000
BFGS:   20 13:12:07      -51.295637         0.000000
BFGS:   21 13:12:07      -51.295637         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.262191989288454e-09 eV/Angstrom
Maximum stress component: 8.663735897656956e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[1.45004116e-35 0.00000000e+00 1.82348512e-09]
 [0.00000000e+00 1.11241960e-35 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [1.09303277e-36 2.95853408e-36 1.87500002e-01]
 [3.31878082e-36 1.10845253e-36 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.0830003376952013, -8.020961393958021e-19, -5.993549861671014e-37], [-1.5415001688476007, 2.669956612320048, -1.2049101794347388e-36], [-5.079087017508717e-36, -3.4818709738260295e-36, 10.069036938817709]])
forces =  [[ 1.01335768e-30 -3.51037398e-31 -1.26042266e-09]
 [-9.12021914e-31  1.75518699e-31 -1.26042266e-09]
 [ 5.32012783e-31 -2.19398374e-31 -1.11530718e-09]
 [-1.01335768e-30  3.51037398e-31 -1.11530718e-09]
 [ 3.04007305e-31 -5.26556098e-31  1.13533405e-10]
 [-3.80009131e-31 -4.38796748e-32  1.13533405e-10]
 [-1.01335768e-30  3.51037398e-31  2.26219199e-09]
 [ 9.12021914e-31 -1.75518699e-31  2.26219199e-09]]
stress =  [ 1.96326600e-11  1.96326600e-11 -8.66373590e-11 -2.13961238e-33
  5.29416765e-34 -2.90831683e-27]
energy per atom =  -6.4119545668697775
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0