element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
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.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:45:09      -61.321422        13.407470
BFGS:    1 10:45:10      -62.445416         3.666042
BFGS:    2 10:45:11      -62.555454         5.562735
BFGS:    3 10:45:11      -62.793862         2.266320
BFGS:    4 10:45:12      -62.900340         0.903311
BFGS:    5 10:45:12      -62.917180         0.441644
BFGS:    6 10:45:13      -62.920554         0.147098
BFGS:    7 10:45:14      -62.921255         0.073020
BFGS:    8 10:45:14      -62.921564         0.112688
BFGS:    9 10:45:15      -62.921935         0.128592
BFGS:   10 10:45:15      -62.922517         0.120733
BFGS:   11 10:45:16      -62.923050         0.107936
BFGS:   12 10:45:17      -62.923271         0.041451
BFGS:   13 10:45:17      -62.923298         0.005306
BFGS:   14 10:45:18      -62.923299         0.000383
BFGS:   15 10:45:19      -62.923299         0.000029
BFGS:   16 10:45:19      -62.923299         0.000002
BFGS:   17 10:45:20      -62.923299         0.000000
BFGS:   18 10:45:21      -62.923299         0.000000
BFGS:   19 10:45:21      -62.923299         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.7230946151284967e-09 eV/Angstrom
Maximum stress component: 4.1796971785325197e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 9.35783823e-02]
 [2.96727053e-34 0.00000000e+00 5.93578382e-01]
 [2.69110430e-35 0.00000000e+00 9.06421618e-01]
 [4.84844769e-35 2.69961634e-35 4.06421618e-01]
 [3.33333333e-01 6.66666667e-01 6.56386258e-01]
 [6.66666667e-01 3.33333333e-01 1.56386258e-01]
 [6.66666667e-01 3.33333333e-01 3.43613742e-01]
 [3.33333333e-01 6.66666667e-01 8.43613742e-01]]
cellpar =  Cell([[2.5570129899963, 6.660114751157981e-18, 3.0334416414050743e-36], [-1.27850649499815, 2.2144382071436013, 1.7566025318123497e-35], [4.1547293176828293e-35, 5.462852583381625e-35, 8.375388170696526]])
forces =  [[ 8.40469826e-32  1.45573644e-31 -6.93419386e-10]
 [ 1.99611584e-31  2.36557172e-31 -6.93419386e-10]
 [-8.40469826e-32 -1.45573644e-31  6.93419386e-10]
 [-5.35799514e-31  3.45737405e-31  6.93419386e-10]
 [ 1.89105711e-31 -3.63934110e-32  2.72309462e-09]
 [ 4.20234913e-31 -4.36720932e-31  2.72309462e-09]
 [ 1.52335156e-31 -2.63852230e-31 -2.72309462e-09]
 [-7.56422843e-31  4.36720932e-31 -2.72309462e-09]]
stress =  [-4.17969718e-10 -4.17969718e-10 -1.23206579e-10 -5.31669732e-33
  3.06959663e-33  1.21495555e-25]
energy per atom =  -7.76773610059036
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0