element(s):
['N']
AFLOW prototype label:
A_oP2_51_e
Parameter names:
['a', 'b/a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3041', '0.4598787', '0.18035076', '0.73032605']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['N']
representative atom coordinates =  [[0.25       0.         0.73032605]]
spacegroup =  51
cell =  [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:15:40       -5.869657         3.369239
BFGS:    1 17:15:40       -6.078263         0.957424
BFGS:    2 17:15:40       -6.099228         1.893128
BFGS:    3 17:15:40       -6.124558         1.442570
BFGS:    4 17:15:40       -6.133032         0.516291
BFGS:    5 17:15:40       -6.134172         0.071507
BFGS:    6 17:15:40       -6.134261         0.070621
BFGS:    7 17:15:40       -6.136655         0.293592
BFGS:    8 17:15:40       -6.137850         0.267480
BFGS:    9 17:15:40       -6.138435         0.087155
BFGS:   10 17:15:40       -6.138470         0.013035
BFGS:   11 17:15:40       -6.138471         0.003066
BFGS:   12 17:15:40       -6.138471         0.003133
BFGS:   13 17:15:40       -6.138472         0.005077
BFGS:   14 17:15:40       -6.138473         0.009587
BFGS:   15 17:15:40       -6.138475         0.014445
BFGS:   16 17:15:40       -6.138479         0.016353
BFGS:   17 17:15:40       -6.138483         0.011108
BFGS:   18 17:15:40       -6.138484         0.003362
BFGS:   19 17:15:40       -6.138484         0.000264
BFGS:   20 17:15:40       -6.138484         0.000022
BFGS:   21 17:15:40       -6.138484         0.000003
BFGS:   22 17:15:40       -6.138484         0.000003
BFGS:   23 17:15:40       -6.138484         0.000005
BFGS:   24 17:15:40       -6.138484         0.000012
BFGS:   25 17:15:40       -6.138484         0.000024
BFGS:   26 17:15:40       -6.138484         0.000043
BFGS:   27 17:15:40       -6.138484         0.000075
BFGS:   28 17:15:40       -6.138484         0.000125
BFGS:   29 17:15:40       -6.138484         0.000207
BFGS:   30 17:15:40       -6.138484         0.000337
BFGS:   31 17:15:40       -6.138484         0.000541
BFGS:   32 17:15:40       -6.138484         0.000840
BFGS:   33 17:15:40       -6.138484         0.001216
BFGS:   34 17:15:41       -6.138484         0.001485
BFGS:   35 17:15:41       -6.138484         0.001264
BFGS:   36 17:15:41       -6.138484         0.000565
BFGS:   37 17:15:41       -6.138484         0.000090
BFGS:   38 17:15:41       -6.138484         0.000001
BFGS:   39 17:15:41       -6.138484         0.000001
BFGS:   40 17:15:41       -6.138484         0.000000
BFGS:   41 17:15:41       -6.138484         0.000000
Minimization converged after 41 steps.
Maximum force component: 5.47904248315441e-13 eV/Angstrom
Maximum stress component: 4.239653380932231e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['N', 'N']
basis =  [[2.50000000e-01 0.00000000e+00 7.49999996e-01]
 [7.50000000e-01 7.76750366e-37 2.50000004e-01]]
cellpar =  Cell([[7.106455387167925, -5.1879761713566035e-34, 0.0], [-3.7986389909695917e-35, 3.553377229669521, 0.0], [0.0, 0.0, 1.3788870568613087]])
forces =  [[ 9.14489073e-70 -8.55444451e-35  5.47904248e-13]
 [-4.57244536e-70  4.27722226e-35 -5.47904248e-13]]
stress =  [-1.89804585e-12  5.28009297e-13 -4.23965338e-11  0.00000000e+00
  0.00000000e+00 -2.17017835e-47]
energy per atom =  -2.9646691405253933
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_oC2_65_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.