element(s):
['C', 'N']
AFLOW prototype label:
A3B2_cP20_215_i_2e
Parameter names:
['a', 'x1', 'x2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0868', '0.24728374', '0.73225255', '0.15596662', '0.49723786']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N', 'N']
representative atom coordinates =  [[0.15596662 0.15596662 0.49723786]
 [0.24728374 0.24728374 0.24728374]
 [0.73225255 0.73225255 0.73225255]]
spacegroup =  215
cell =  [[5.0868, 0, 0], [0, 5.0868, 0], [0, 0, 5.0868]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:10:27     -139.718409        2.6628
BFGS:    1 18:10:27     -140.285744        1.7186
BFGS:    2 18:10:27     -140.670466        1.2295
BFGS:    3 18:10:27     -140.937454        1.1449
BFGS:    4 18:10:27     -141.099668        1.0436
BFGS:    5 18:10:27     -141.239241        0.9339
BFGS:    6 18:10:27     -141.371014        0.8190
BFGS:    7 18:10:27     -141.490808        0.7894
BFGS:    8 18:10:27     -141.592895        0.7079
BFGS:    9 18:10:27     -141.674789        0.5824
BFGS:   10 18:10:27     -141.738158        0.4318
BFGS:   11 18:10:27     -141.787587        0.5238
BFGS:   12 18:10:27     -141.828310        0.5680
BFGS:   13 18:10:27     -141.863669        0.4935
BFGS:   14 18:10:28     -141.888510        0.2785
BFGS:   15 18:10:28     -141.898005        0.0941
BFGS:   16 18:10:28     -141.900571        0.0185
BFGS:   17 18:10:28     -141.900696        0.0031
BFGS:   18 18:10:28     -141.900700        0.0009
BFGS:   19 18:10:28     -141.900700        0.0003
BFGS:   20 18:10:28     -141.900700        0.0000
BFGS:   21 18:10:28     -141.900700        0.0000
BFGS:   22 18:10:28     -141.900700        0.0000
BFGS:   23 18:10:28     -141.900700        0.0000
BFGS:   24 18:10:28     -141.900700        0.0000
BFGS:   25 18:10:28     -141.900700        0.0000
Minimization converged after 25 steps.
Maximum force component: 5.5140717725942195e-09 eV/Angstrom
Maximum stress component: 9.638393846713246e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[0.15523685 0.15523685 0.5       ]
 [0.84476315 0.84476315 0.5       ]
 [0.84476315 0.15523685 0.5       ]
 [0.15523685 0.84476315 0.5       ]
 [0.5        0.15523685 0.15523685]
 [0.5        0.84476315 0.84476315]
 [0.5        0.84476315 0.15523685]
 [0.5        0.15523685 0.84476315]
 [0.15523685 0.5        0.15523685]
 [0.84476315 0.5        0.84476315]
 [0.15523685 0.5        0.84476315]
 [0.84476315 0.5        0.15523685]
 [0.26648337 0.26648337 0.26648337]
 [0.73351663 0.73351663 0.26648337]
 [0.73351663 0.26648337 0.73351663]
 [0.26648337 0.73351663 0.73351663]
 [0.73351663 0.73351663 0.73351663]
 [0.26648337 0.26648337 0.73351663]
 [0.26648337 0.73351663 0.26648337]
 [0.73351663 0.26648337 0.26648337]]
cellpar =  Cell([[5.245209256334487, -1.0390211108979399e-32, -5.726266233932655e-33], [-3.29692613394193e-32, 5.245209256334487, -7.787147629589523e-18], [-1.2850517000286621e-34, -7.787147629589524e-18, 5.245209256334487]])
forces =  [[ 2.15121657e-09  2.15121657e-09 -5.51407177e-09]
 [-2.15121657e-09 -2.15121657e-09 -5.51407177e-09]
 [-2.15121657e-09  2.15121657e-09  5.51407177e-09]
 [ 2.15121657e-09 -2.15121657e-09  5.51407177e-09]
 [-5.51407177e-09  2.15121657e-09  2.15121657e-09]
 [-5.51407177e-09 -2.15121657e-09 -2.15121657e-09]
 [ 5.51407177e-09 -2.15121657e-09  2.15121657e-09]
 [ 5.51407177e-09  2.15121657e-09 -2.15121657e-09]
 [ 2.15121657e-09 -5.51407177e-09  2.15121657e-09]
 [-2.15121657e-09 -5.51407177e-09 -2.15121657e-09]
 [ 2.15121657e-09  5.51407177e-09 -2.15121657e-09]
 [-2.15121657e-09  5.51407177e-09  2.15121657e-09]
 [ 2.51923945e-11  2.51923945e-11  2.51923945e-11]
 [-2.51923945e-11 -2.51923945e-11  2.51923945e-11]
 [-2.51923945e-11  2.51923945e-11 -2.51923945e-11]
 [ 2.51923945e-11 -2.51923945e-11 -2.51923945e-11]
 [ 3.42319946e-09  3.42319946e-09  3.42319946e-09]
 [-3.42319946e-09 -3.42319946e-09  3.42319946e-09]
 [-3.42319946e-09  3.42319946e-09 -3.42319946e-09]
 [ 3.42319946e-09 -3.42319946e-09 -3.42319946e-09]]
stress =  [ 9.63839385e-11  9.63839385e-11  9.63839385e-11  1.32889050e-28
  2.84778498e-60 -2.58149915e-59]
energy per atom =  -7.095034996542351
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B2_cP20_215_i_2e, while relaxed is A3B2_cP20_221_j_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.