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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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      -51.207626        1.0007
BFGS:    1 15:56:37      -51.245214        0.9105
BFGS:    2 15:56:37      -51.352758        0.6423
BFGS:    3 15:56:37      -51.426501        0.3975
BFGS:    4 15:56:37      -51.465214        0.2067
BFGS:    5 15:56:37      -51.470685        0.0753
BFGS:    6 15:56:37      -51.470852        0.0318
BFGS:    7 15:56:37      -51.470895        0.0110
BFGS:    8 15:56:37      -51.470897        0.0105
BFGS:    9 15:56:37      -51.470918        0.0055
BFGS:   10 15:56:37      -51.470921        0.0025
BFGS:   11 15:56:37      -51.470921        0.0008
BFGS:   12 15:56:37      -51.470921        0.0002
BFGS:   13 15:56:37      -51.470921        0.0000
BFGS:   14 15:56:37      -51.470921        0.0000
BFGS:   15 15:56:37      -51.470921        0.0000
BFGS:   16 15:56:37      -51.470921        0.0000
BFGS:   17 15:56:37      -51.470921        0.0000
Minimization converged after 17 steps.
Maximum force component: 1.7680763519933866e-09 eV/Angstrom
Maximum stress component: 8.362030883146586e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[4.92544043e-36 0.00000000e+00 1.82033775e-09]
 [2.19132934e-36 1.05955206e-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 5.52681322e-37 1.87500002e-01]
 [7.45704528e-38 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([[3.0261355269590324, 1.6924667793776303e-17, 3.765449693548307e-37], [-1.5130677634795162, 2.620710241641131, 7.980754707475439e-37], [2.9503212603543514e-36, 4.324670963449019e-36, 9.88331724493434]])
forces =  [[ 1.81145222e-46  2.65528196e-46  6.06820594e-10]
 [ 1.81145222e-46  2.65528196e-46  6.06820594e-10]
 [-2.58613335e-30  2.41193850e-30  1.76807635e-09]
 [ 1.98933334e-30 -6.89125285e-31  1.76807635e-09]
 [-1.79040001e-30  3.44562642e-31 -1.24307409e-09]
 [ 1.59146667e-30 -1.37825057e-30 -1.24307409e-09]
 [ 3.48133335e-31  8.61406606e-32 -1.13181131e-09]
 [-4.97333336e-32  8.61406606e-32 -1.13181131e-09]]
stress =  [-2.00677904e-11 -2.00677904e-11  8.36203088e-11  1.37212124e-35
  2.37658370e-35  8.07853926e-27]
energy per atom =  -6.433865163222363
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0