element(s):
['B', 'C', 'N']
AFLOW prototype label:
A2BC_hP4_156_ab_a_b
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:
['2.5712', '1.726159', '0.64183205', '0.0038650843', '0.17023837', '0.5130645']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'B', 'C', 'N']
representative atom coordinates =  [[0.         0.         0.64183205]
 [0.33333333 0.66666667 0.17023837]
 [0.         0.         0.00386508]
 [0.33333333 0.66666667 0.5130645 ]]
spacegroup =  156
cell =  [[2.5712, 0, 0], [-1.2856, 2.2267245182105, 0], [0, 0, 4.4383]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:01:50      -25.680384         2.199679
BFGS:    1 17:01:50      -25.790011         1.264158
BFGS:    2 17:01:50      -25.845875         1.160246
BFGS:    3 17:01:50      -25.885977         0.822433
BFGS:    4 17:01:50      -25.914022         0.685626
BFGS:    5 17:01:50      -25.925725         0.207557
BFGS:    6 17:01:50      -25.928191         0.166027
BFGS:    7 17:01:50      -25.929715         0.152989
BFGS:    8 17:01:50      -25.931931         0.195875
BFGS:    9 17:01:50      -25.933391         0.128092
BFGS:   10 17:01:50      -25.933813         0.037888
BFGS:   11 17:01:50      -25.933855         0.005661
BFGS:   12 17:01:50      -25.933857         0.002321
BFGS:   13 17:01:50      -25.933857         0.001076
BFGS:   14 17:01:50      -25.933857         0.000106
BFGS:   15 17:01:50      -25.933857         0.000015
BFGS:   16 17:01:50      -25.933857         0.000002
BFGS:   17 17:01:50      -25.933857         0.000000
BFGS:   18 17:01:50      -25.933857         0.000000
BFGS:   19 17:01:50      -25.933857         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.810294912920398e-09 eV/Angstrom
Maximum stress component: 1.1129605701715796e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'C', 'N']
basis =  [[1.00308851e-36 0.00000000e+00 6.29180759e-01]
 [3.33333333e-01 6.66666667e-01 1.63710336e-01]
 [3.51077864e-36 0.00000000e+00 1.43326451e-02]
 [3.33333333e-01 6.66666667e-01 5.21776264e-01]]
cellpar =  Cell([[2.552995025083388, -2.4510996322550336e-18, -1.3355697039057091e-39], [-1.276497512541694, 2.210958547457505, 1.7485793309348895e-37], [-2.2296775983474275e-39, -1.186110692182094e-37, 4.216298325963609]])
forces =  [[ 3.35659661e-31 -2.90689794e-31  1.60397548e-09]
 [ 2.62234110e-31 -2.90689794e-31  3.00108399e-09]
 [-2.72723475e-31  2.90689794e-31 -7.94761923e-10]
 [-3.35659661e-31  2.90689794e-31 -3.81029491e-09]]
stress =  [-1.11296057e-10 -1.11296057e-10  7.02319339e-11 -3.52595901e-33
  5.73199738e-48 -1.34691389e-26]
energy per atom =  -6.483464175297986
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0