element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
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:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:27:22     -104.151277         0.955190
BFGS:    1 15:27:22     -104.195779         0.894142
BFGS:    2 15:27:22     -104.295120         0.721878
BFGS:    3 15:27:22     -104.372396         0.935907
BFGS:    4 15:27:22     -104.442295         0.919347
BFGS:    5 15:27:22     -104.501459         0.752309
BFGS:    6 15:27:22     -104.545763         0.508535
BFGS:    7 15:27:22     -104.572848         0.223850
BFGS:    8 15:27:22     -104.581248         0.120217
BFGS:    9 15:27:22     -104.583390         0.082492
BFGS:   10 15:27:22     -104.584683         0.041522
BFGS:   11 15:27:22     -104.584814         0.027432
BFGS:   12 15:27:22     -104.584846         0.023361
BFGS:   13 15:27:22     -104.584869         0.020841
BFGS:   14 15:27:22     -104.584915         0.024514
BFGS:   15 15:27:22     -104.584978         0.032728
BFGS:   16 15:27:22     -104.585045         0.026607
BFGS:   17 15:27:22     -104.585075         0.010440
BFGS:   18 15:27:22     -104.585080         0.001283
BFGS:   19 15:27:22     -104.585080         0.000110
BFGS:   20 15:27:22     -104.585080         0.000041
BFGS:   21 15:27:22     -104.585080         0.000006
BFGS:   22 15:27:22     -104.585080         0.000000
BFGS:   23 15:27:22     -104.585080         0.000000
BFGS:   24 15:27:22     -104.585080         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.450664800438456e-09 eV/Angstrom
Maximum stress component: 7.313274283407364e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[9.31924039e-36 1.46124050e-36 4.68750000e-02]
 [0.00000000e+00 2.19438967e-35 5.46875000e-01]
 [0.00000000e+00 0.00000000e+00 9.53125000e-01]
 [4.63716961e-35 0.00000000e+00 4.53125000e-01]
 [3.33333333e-01 6.66666667e-01 7.81250000e-02]
 [6.66666667e-01 3.33333333e-01 5.78125000e-01]
 [6.66666667e-01 3.33333333e-01 9.21875000e-01]
 [3.33333333e-01 6.66666667e-01 4.21875000e-01]
 [3.33333333e-01 6.66666667e-01 1.71875000e-01]
 [6.66666667e-01 3.33333333e-01 6.71875000e-01]
 [6.66666667e-01 3.33333333e-01 8.28125000e-01]
 [3.33333333e-01 6.66666667e-01 3.28125000e-01]
 [3.33333333e-01 6.66666667e-01 7.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.03125000e-01]
 [3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar =  Cell([[2.577496533020778, -8.78714726880881e-18, -2.9666435189950434e-34], [-1.288748266510389, 2.232177475762309, -5.9305497675250415e-34], [-1.9402175385712838e-33, -5.599389936171129e-33, 16.83613685253675]])
forces =  [[-1.69440521e-31  5.86959181e-31  4.52708912e-10]
 [ 9.31922864e-31  1.46739795e-31  4.52708912e-10]
 [ 1.69440521e-31 -5.86959181e-31 -4.52708912e-10]
 [ 3.38881041e-31  1.46739795e-31 -4.52708912e-10]
 [ 8.47202603e-31 -1.92744985e-43  5.79533191e-10]
 [-9.31922864e-31  1.02717857e-30  5.79533191e-10]
 [-4.23601302e-31 -4.40219386e-31 -5.79533191e-10]
 [ 5.29501627e-31 -8.43753823e-31 -5.79533191e-10]
 [ 1.27080391e-31  7.33698977e-32 -3.19676660e-10]
 [-5.08321562e-31 -7.33698977e-32 -3.19676660e-10]
 [ 2.96520911e-31 -2.20109693e-31  3.19676660e-10]
 [-1.16490358e-31 -9.17123721e-32  3.19676660e-10]
 [-1.69440521e-31 -4.40219386e-31  2.45066480e-09]
 [-5.71861757e-31  1.10054847e-31  2.45066480e-09]
 [-1.69440521e-31  2.93479591e-31 -2.45066480e-09]
 [ 2.54160781e-31 -1.46739795e-31 -2.45066480e-09]]
stress =  [-3.62466159e-11 -3.62466159e-11 -7.31327428e-11  1.39938754e-32
  1.21190517e-32 -8.58548791e-27]
energy per atom =  -6.536567527941566
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0