element(s):
['C', 'N']
AFLOW prototype label:
AB2_tP6_113_a_e
Parameter names:
['a', 'c/a', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.313', '1.4331422', '0.34558', '0.8392']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N']
representative atom coordinates =  [[0.      0.      0.     ]
 [0.34558 0.84558 0.8392 ]]
spacegroup =  113
cell =  [[3.313, 0, 0], [0, 3.313, 0], [0, 0, 4.748]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:49:24      -27.830173       14.8500
BFGS:    1 13:49:24      -31.388024       11.8575
BFGS:    2 13:49:24      -33.384070        3.6749
BFGS:    3 13:49:24      -33.537212        2.4650
BFGS:    4 13:49:24      -33.649980        5.6002
BFGS:    5 13:49:24      -33.642860        1.9256
BFGS:    6 13:49:24      -33.683285        1.7642
BFGS:    7 13:49:24      -32.507533       15.4387
BFGS:    8 13:49:24      -33.720782        1.3305
BFGS:    9 13:49:24      -33.733184        0.5805
BFGS:   10 13:49:24      -33.734466        0.5343
BFGS:   11 13:49:24      -33.735237        0.0756
BFGS:   12 13:49:24      -33.735363        0.0670
BFGS:   13 13:49:24      -33.736155        0.0651
BFGS:   14 13:49:25      -33.736528        0.0819
BFGS:   15 13:49:25      -33.738175        0.2206
BFGS:   16 13:49:25      -33.740343        0.3043
BFGS:   17 13:49:25      -33.742838        0.3327
BFGS:   18 13:49:25      -33.745484        0.3258
BFGS:   19 13:49:25      -33.748249        0.2896
BFGS:   20 13:49:25      -33.751057        0.2279
BFGS:   21 13:49:25      -33.753853        0.1855
BFGS:   22 13:49:25      -33.756604        0.2278
BFGS:   23 13:49:25      -33.759109        0.2824
BFGS:   24 13:49:25      -33.761998        0.2301
BFGS:   25 13:49:25      -33.762874        0.0304
BFGS:   26 13:49:25      -33.762890        0.0215
BFGS:   27 13:49:25      -33.762892        0.0147
BFGS:   28 13:49:25      -33.762894        0.0078
BFGS:   29 13:49:25      -33.762894        0.0024
BFGS:   30 13:49:25      -33.762894        0.0006
BFGS:   31 13:49:25      -33.762894        0.0001
BFGS:   32 13:49:25      -33.762894        0.0000
BFGS:   33 13:49:25      -33.762894        0.0000
BFGS:   34 13:49:25      -33.762894        0.0000
Minimization converged after 34 steps.
Maximum force component: 2.7298291068904964e-09 eV/Angstrom
Maximum stress component: 1.8123472430595133e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'N', 'N', 'N', 'N']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 1.77597229e-34]
 [3.46133639e-01 8.46133639e-01 8.13481731e-01]
 [6.53866361e-01 1.53866361e-01 8.13481731e-01]
 [8.46133639e-01 6.53866361e-01 1.86518269e-01]
 [1.53866361e-01 3.46133639e-01 1.86518269e-01]]
cellpar =  Cell([[3.398237941363252, -7.903024169511157e-35, -2.8096857919619667e-36], [4.6568451005228354e-35, 3.3982379413632495, 8.40043526365815e-18], [1.1323556216665569e-35, 1.0949294880265541e-17, 4.337747728623671]])
forces =  [[-6.70184265e-31  1.55859670e-65  5.54112819e-67]
 [-6.70184265e-31  1.55859670e-65  5.54112819e-67]
 [-1.87956499e-09 -1.87956499e-09 -2.72982911e-09]
 [ 1.87956499e-09  1.87956499e-09 -2.72982911e-09]
 [-1.87956499e-09  1.87956499e-09  2.72982911e-09]
 [ 1.87956499e-09 -1.87956499e-09  2.72982911e-09]]
stress =  [-6.27854133e-11 -6.27854133e-11 -1.81234724e-10 -3.92298151e-26
 -6.68948018e-33 -1.31935116e-48]
energy per atom =  -5.523136611249938
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0