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_GW_GaoWeber_2002_SiC__SM_606253546840_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      -51.284808        0.2663
BFGS:    1 15:56:37      -51.287585        0.2063
BFGS:    2 15:56:37      -51.290754        0.1415
BFGS:    3 15:56:37      -51.292679        0.1425
BFGS:    4 15:56:37      -51.295059        0.1219
BFGS:    5 15:56:37      -51.295589        0.0529
BFGS:    6 15:56:37      -51.295705        0.0188
BFGS:    7 15:56:37      -51.295736        0.0147
BFGS:    8 15:56:37      -51.295751        0.0110
BFGS:    9 15:56:37      -51.295757        0.0084
BFGS:   10 15:56:37      -51.295762        0.0069
BFGS:   11 15:56:37      -51.295769        0.0114
BFGS:   12 15:56:37      -51.295782        0.0135
BFGS:   13 15:56:37      -51.295794        0.0101
BFGS:   14 15:56:37      -51.295800        0.0035
BFGS:   15 15:56:37      -51.295801        0.0008
BFGS:   16 15:56:37      -51.295801        0.0001
BFGS:   17 15:56:37      -51.295801        0.0000
BFGS:   18 15:56:37      -51.295801        0.0000
BFGS:   19 15:56:37      -51.295801        0.0000
BFGS:   20 15:56:37      -51.295801        0.0000
BFGS:   21 15:56:37      -51.295801        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.26116836365975e-09 eV/Angstrom
Maximum stress component: 8.66396277521172e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 5.04663554e-36 1.82347867e-09]
 [1.46072890e-35 0.00000000e+00 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [2.66735302e-37 2.10422858e-36 1.87500002e-01]
 [1.93269422e-36 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([[3.0829872179313766, 2.5105063323806468e-18, -8.480291263760855e-38], [-1.5414936089656883, 2.6699452502712835, -1.2078337180867609e-37], [-5.7698539841437794e-37, 1.080825230153502e-36, 10.068994089848493]])
forces =  [[ 1.01335337e-31 -1.75517952e-31 -1.25882127e-09]
 [-2.02670674e-31 -1.35289338e-46 -1.25882127e-09]
 [-3.80007514e-32  6.58192321e-32 -1.11568532e-09]
 [ 2.02670674e-31 -1.19594776e-46 -1.11568532e-09]
 [-2.02670674e-31  1.19999060e-47  1.13328902e-10]
 [ 5.06676685e-32 -8.77589761e-32  1.13328902e-10]
 [-3.80007514e-32  6.58192321e-32  2.26116836e-09]
 [ 2.02670674e-31  2.42883206e-46  2.26116836e-09]]
stress =  [ 1.95793217e-11  1.95793217e-11 -8.66396278e-11  5.50190724e-33
  1.05884254e-33  6.47423943e-27]
energy per atom =  -6.4119751184378355
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0