element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:33:17      -78.110281        0.9755
BFGS:    1 14:33:17      -78.154838        0.8929
BFGS:    2 14:33:17      -78.247623        0.6677
BFGS:    3 14:33:17      -78.315510        0.8401
BFGS:    4 14:33:17      -78.372851        0.7186
BFGS:    5 14:33:17      -78.414882        0.4441
BFGS:    6 14:33:17      -78.435303        0.1549
BFGS:    7 14:33:17      -78.437664        0.0768
BFGS:    8 14:33:17      -78.438418        0.0423
BFGS:    9 14:33:17      -78.438472        0.0355
BFGS:   10 14:33:17      -78.438518        0.0286
BFGS:   11 14:33:17      -78.438591        0.0188
BFGS:   12 14:33:17      -78.438697        0.0285
BFGS:   13 14:33:17      -78.438780        0.0225
BFGS:   14 14:33:17      -78.438807        0.0080
BFGS:   15 14:33:17      -78.438810        0.0011
BFGS:   16 14:33:17      -78.438810        0.0001
BFGS:   17 14:33:17      -78.438810        0.0000
BFGS:   18 14:33:17      -78.438810        0.0000
BFGS:   19 14:33:17      -78.438810        0.0000
BFGS:   20 14:33:17      -78.438810        0.0000
BFGS:   21 14:33:17      -78.438810        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.3568439386129225e-10 eV/Angstrom
Maximum stress component: 6.824374566517172e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 1.87500000e-01]
 [2.71457423e-35 0.00000000e+00 6.87500000e-01]
 [3.99770456e-35 0.00000000e+00 8.12500000e-01]
 [7.77464890e-35 3.82567471e-35 3.12500000e-01]
 [3.33333333e-01 6.66666667e-01 5.20833333e-01]
 [6.66666667e-01 3.33333333e-01 2.08333333e-02]
 [6.66666667e-01 3.33333333e-01 4.79166667e-01]
 [3.33333333e-01 6.66666667e-01 9.79166667e-01]
 [3.33333333e-01 6.66666667e-01 6.45833333e-01]
 [6.66666667e-01 3.33333333e-01 1.45833333e-01]
 [6.66666667e-01 3.33333333e-01 3.54166667e-01]
 [3.33333333e-01 6.66666667e-01 8.54166667e-01]]
cellpar =  Cell([[2.57749653301994, 3.167105795222701e-18, -4.401171461805361e-37], [-1.28874826650997, 2.232177475761584, -8.338394489529994e-37], [-2.3176846322988416e-36, -1.0272014304010585e-35, 12.627102639356655]])
forces =  [[ 2.11800651e-32 -3.66849488e-32 -2.00075415e-10]
 [ 3.67235245e-47  1.62759231e-46 -2.00075415e-10]
 [-3.67235245e-47 -1.62759231e-46  2.00075415e-10]
 [ 4.23601302e-32 -1.62707181e-46  2.00075415e-10]
 [ 6.35401953e-32 -1.83424744e-31  2.35684394e-10]
 [-2.54160781e-31 -1.92039060e-46  2.35684394e-10]
 [ 1.05900325e-31 -1.10054847e-31 -2.35684394e-10]
 [ 2.54160781e-31  1.92039060e-46 -2.35684394e-10]
 [-8.47202603e-32  1.46739795e-31  1.95400224e-10]
 [ 3.60061106e-31 -3.66849488e-32  1.95400224e-10]
 [ 1.27080391e-31 -2.20109693e-31 -1.95400224e-10]
 [-2.54160781e-31  1.58643712e-46 -1.95400224e-10]]
stress =  [-5.35156656e-11 -5.35156656e-11 -6.82437457e-11  1.16615629e-32
 -8.58095590e-45  2.49656082e-26]
energy per atom =  -6.536567527941563
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0