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 14:49:06      -61.321422        13.407470
BFGS:    1 14:49:06      -62.445416         3.666042
BFGS:    2 14:49:06      -62.555454         5.562735
BFGS:    3 14:49:07      -62.793862         2.266320
BFGS:    4 14:49:07      -62.900340         0.903311
BFGS:    5 14:49:07      -62.917180         0.441644
BFGS:    6 14:49:07      -62.920554         0.147098
BFGS:    7 14:49:07      -62.921255         0.073020
BFGS:    8 14:49:07      -62.921564         0.112688
BFGS:    9 14:49:07      -62.921935         0.128592
BFGS:   10 14:49:07      -62.922517         0.120733
BFGS:   11 14:49:07      -62.923050         0.107936
BFGS:   12 14:49:08      -62.923271         0.041451
BFGS:   13 14:49:08      -62.923298         0.005306
BFGS:   14 14:49:08      -62.923299         0.000383
BFGS:   15 14:49:08      -62.923299         0.000029
BFGS:   16 14:49:08      -62.923299         0.000002
BFGS:   17 14:49:08      -62.923299         0.000000
BFGS:   18 14:49:08      -62.923299         0.000000
BFGS:   19 14:49:08      -62.923299         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.7229820699068677e-09 eV/Angstrom
Maximum stress component: 4.179700047369242e-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]
 [2.47401545e-35 0.00000000e+00 5.93578382e-01]
 [0.00000000e+00 7.92638248e-35 9.06421618e-01]
 [0.00000000e+00 1.38341375e-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, 7.420960084981539e-18, -7.079602323596412e-37], [-1.27850649499815, 2.214438207143601, -1.2510891119981435e-36], [-2.03494633802344e-36, 7.010873145825184e-35, 8.375388170696528]])
forces =  [[-1.38677521e-30  5.09507754e-31 -6.93557443e-10]
 [ 1.00856379e-30 -5.82294576e-31 -6.93557443e-10]
 [ 9.24516808e-31 -4.36720932e-31  6.93557443e-10]
 [-1.05715345e-30  6.66454339e-31  6.93557443e-10]
 [-6.61595890e-46  2.27935488e-44  2.72298207e-09]
 [ 4.20234913e-32 -7.27868220e-32  2.72298207e-09]
 [ 4.20234913e-32  1.45573644e-31 -2.72298207e-09]
 [-4.20234913e-32  7.27868220e-32 -2.72298207e-09]]
stress =  [-4.17970005e-10 -4.17970005e-10 -1.23203880e-10  2.48112541e-32
  6.13919325e-33 -2.50220590e-26]
energy per atom =  -7.767736100590348
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0