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 16:24:22     -139.718409         2.662758
BFGS:    1 16:24:23     -140.285744         1.718598
BFGS:    2 16:24:23     -140.670466         1.229473
BFGS:    3 16:24:23     -140.937454         1.144942
BFGS:    4 16:24:23     -141.099668         1.043610
BFGS:    5 16:24:23     -141.239241         0.933940
BFGS:    6 16:24:23     -141.371014         0.819023
BFGS:    7 16:24:23     -141.490808         0.789394
BFGS:    8 16:24:23     -141.592895         0.707885
BFGS:    9 16:24:23     -141.674789         0.582408
BFGS:   10 16:24:23     -141.738158         0.431796
BFGS:   11 16:24:23     -141.787587         0.523842
BFGS:   12 16:24:23     -141.828310         0.567970
BFGS:   13 16:24:23     -141.863669         0.493471
BFGS:   14 16:24:24     -141.888510         0.278485
BFGS:   15 16:24:24     -141.898005         0.094129
BFGS:   16 16:24:24     -141.900571         0.018468
BFGS:   17 16:24:24     -141.900696         0.003148
BFGS:   18 16:24:24     -141.900700         0.000872
BFGS:   19 16:24:24     -141.900700         0.000272
BFGS:   20 16:24:24     -141.900700         0.000043
BFGS:   21 16:24:24     -141.900700         0.000008
BFGS:   22 16:24:24     -141.900700         0.000001
BFGS:   23 16:24:24     -141.900700         0.000000
BFGS:   24 16:24:24     -141.900700         0.000000
BFGS:   25 16:24:24     -141.900700         0.000000
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.