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 16:06:43      -25.680384        2.1997
BFGS:    1 16:06:43      -25.790011        1.2642
BFGS:    2 16:06:43      -25.845875        1.1602
BFGS:    3 16:06:43      -25.885977        0.8224
BFGS:    4 16:06:43      -25.914022        0.6856
BFGS:    5 16:06:43      -25.925725        0.2076
BFGS:    6 16:06:43      -25.928191        0.1660
BFGS:    7 16:06:43      -25.929715        0.1530
BFGS:    8 16:06:43      -25.931931        0.1959
BFGS:    9 16:06:43      -25.933391        0.1281
BFGS:   10 16:06:43      -25.933813        0.0379
BFGS:   11 16:06:43      -25.933855        0.0057
BFGS:   12 16:06:43      -25.933857        0.0023
BFGS:   13 16:06:43      -25.933857        0.0011
BFGS:   14 16:06:43      -25.933857        0.0001
BFGS:   15 16:06:43      -25.933857        0.0000
BFGS:   16 16:06:43      -25.933857        0.0000
BFGS:   17 16:06:43      -25.933857        0.0000
BFGS:   18 16:06:43      -25.933857        0.0000
BFGS:   19 16:06:43      -25.933857        0.0000
Minimization converged after 19 steps.
Maximum force component: 3.810334991971587e-09 eV/Angstrom
Maximum stress component: 1.1129774573425239e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'C', 'N']
basis =  [[9.71741997e-37 0.00000000e+00 6.29180759e-01]
 [3.33333333e-01 6.66666667e-01 1.63710336e-01]
 [0.00000000e+00 8.02469280e-36 1.43326451e-02]
 [3.33333333e-01 6.66666667e-01 5.21776264e-01]]
cellpar =  Cell([[2.5529950250833875, -1.5974126204485386e-18, -1.1270249099469573e-39], [-1.2764975125416937, 2.210958547457504, 1.1266801864723223e-37], [-1.883040423124368e-39, -1.2492038860140692e-37, 4.216298325963609]])
forces =  [[-7.16358176e-49 -4.75230062e-47  1.60399094e-09]
 [-1.34033077e-48 -8.89171782e-47  3.00112218e-09]
 [ 3.54956324e-49  2.35477058e-47 -7.94779409e-10]
 [ 1.70173319e-48  1.12892516e-46 -3.81033499e-09]]
stress =  [-1.11297746e-10 -1.11297746e-10  7.02338186e-11  1.76297951e-33
  2.75597290e-48 -1.44532595e-26]
energy per atom =  -6.483464175297987
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0