element(s):
['C']
AFLOW prototype label:
A_hP4_194_bc
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4677', '3.3769097']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:22:17      -31.118257       12.5715
BFGS:    1 15:22:17      -31.489036        0.1829
BFGS:    2 15:22:17      -31.489774        0.2007
BFGS:    3 15:22:17      -31.503127        0.1843
BFGS:    4 15:22:17      -31.503794        0.4622
BFGS:    5 15:22:17      -31.505999        0.3641
BFGS:    6 15:22:17      -31.517790        0.1962
BFGS:    7 15:22:17      -31.528128        0.2038
BFGS:    8 15:22:17      -31.538336        0.2108
BFGS:    9 15:22:17      -31.548561        0.2172
BFGS:   10 15:22:17      -31.558837        0.2226
BFGS:   11 15:22:17      -31.569196        0.2270
BFGS:   12 15:22:18      -31.579675        0.2299
BFGS:   13 15:22:18      -31.590306        0.2312
BFGS:   14 15:22:18      -31.601126        0.2304
BFGS:   15 15:22:18      -31.612169        0.2272
BFGS:   16 15:22:18      -31.623472        0.2211
BFGS:   17 15:22:18      -31.635062        0.2660
BFGS:   18 15:22:18      -31.646957        0.4922
BFGS:   19 15:22:18      -31.659138        0.7649
BFGS:   20 15:22:18      -31.671518        1.0725
BFGS:   21 15:22:18      -31.683887        1.3867
BFGS:   22 15:22:18      -31.695814        1.6541
BFGS:   23 15:22:18      -31.706550        1.7877
BFGS:   24 15:22:18      -31.714895        1.6613
BFGS:   25 15:22:18      -31.718998        1.1054
BFGS:   26 15:22:18      -31.719175        0.9114
BFGS:   27 15:22:18      -31.719210        0.8876
BFGS:   28 15:22:18      -31.719688        0.6027
BFGS:   29 15:22:18      -31.720334        0.3098
BFGS:   30 15:22:18      -31.721763        0.1747
BFGS:   31 15:22:18      -31.723140        0.3261
BFGS:   32 15:22:19      -31.723706        0.1082
BFGS:   33 15:22:19      -31.723731        0.0150
BFGS:   34 15:22:19      -31.723732        0.0014
BFGS:   35 15:22:19      -31.723732        0.0000
BFGS:   36 15:22:19      -31.723732        0.0000
BFGS:   37 15:22:19      -31.723732        0.0000
BFGS:   38 15:22:19      -31.723732        0.0000
Minimization converged after 38 steps.
Maximum force component: 1.6957331734398278e-30 eV/Angstrom
Maximum stress component: 1.796968567312198e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 1.22854233e-33 2.50000000e-01]
 [1.37348699e-33 0.00000000e+00 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.4821410154302757, -1.7259635852023276e-18, 1.9027075245219477e-30], [-1.2410705077151378, 2.149597175137918, 3.8054155388802235e-30], [5.164135794658974e-30, 1.4907548525559919e-29, 6.20703614191781]])
forces =  [[ 9.79032004e-31 -5.65244391e-31 -5.00323989e-61]
 [-9.79032004e-31  1.69573317e-30  3.00194355e-60]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-6.52688003e-31  4.53848399e-49 -3.18781781e-33]]
stress =  [ 1.79696857e-10  1.79696857e-10 -7.15661365e-12 -3.84915901e-35
  6.16553007e-41  9.42919397e-26]
energy per atom =  -7.833256668895541
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0