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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== 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 15:48:36      -64.977047        14.295985
BFGS:    1 15:48:36      -67.173165        15.365864
BFGS:    2 15:48:36      -68.842808         2.144753
BFGS:    3 15:48:37      -68.757373         2.910144
BFGS:    4 15:48:37      -68.777968         2.848778
BFGS:    5 15:48:37      -68.847046         2.003418
BFGS:    6 15:48:37      -68.853782         1.416016
BFGS:    7 15:48:38      -68.858581         0.332197
BFGS:    8 15:48:38      -68.859213         0.188124
BFGS:    9 15:48:38      -68.859844         0.217468
BFGS:   10 15:48:38      -68.862009         0.099299
BFGS:   11 15:48:38      -68.862077         0.022359
BFGS:   12 15:48:38      -68.862079         0.004783
BFGS:   13 15:48:38      -68.862079         0.003985
BFGS:   14 15:48:38      -68.862079         0.004744
BFGS:   15 15:48:39      -68.862079         0.004926
BFGS:   16 15:48:39      -68.862079         0.005031
BFGS:   17 15:48:39      -68.862080         0.004831
BFGS:   18 15:48:39      -68.862080         0.002646
BFGS:   19 15:48:39      -68.862080         0.000806
BFGS:   20 15:48:40      -68.862080         0.000071
BFGS:   21 15:48:40      -68.862080         0.000006
BFGS:   22 15:48:40      -68.862080         0.000000
BFGS:   23 15:48:40      -68.862080         0.000000
Minimization converged after 23 steps.
Maximum force component: 9.666229391724907e-09 eV/Angstrom
Maximum stress component: 1.3594061751852301e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.47994938e-34 0.00000000e+00 9.35719698e-02]
 [0.00000000e+00 9.54206238e-35 5.93571970e-01]
 [0.00000000e+00 0.00000000e+00 9.06428030e-01]
 [9.85473068e-35 0.00000000e+00 4.06428030e-01]
 [3.33333333e-01 6.66666667e-01 6.56451312e-01]
 [6.66666667e-01 3.33333333e-01 1.56451312e-01]
 [6.66666667e-01 3.33333333e-01 3.43548688e-01]
 [3.33333333e-01 6.66666667e-01 8.43548688e-01]]
cellpar =  Cell([[2.5562411176197988, 8.502575575684375e-18, 5.5788190126333785e-37], [-1.2781205588098994, 2.2137697460570718, 1.1192802255441052e-36], [4.838917460649301e-36, 3.346189124623228e-36, 8.376186475374467]])
forces =  [[-3.36086447e-31 -9.77309594e-46 -2.44360478e-09]
 [ 2.52064835e-31 -1.45529700e-31 -2.44360478e-09]
 [ 5.04129671e-31 -2.91059401e-31  2.44360478e-09]
 [-2.52064835e-31  1.45529700e-31  2.44360478e-09]
 [ 6.72172894e-31 -2.91059401e-31 -9.66622939e-09]
 [-1.26032418e-31 -3.63824251e-31 -9.66622939e-09]
 [-7.56194506e-31  4.36589101e-31  9.66622939e-09]
 [ 5.04129671e-31 -2.91059401e-31  9.66622939e-09]]
stress =  [ 1.35940618e-09  1.35940618e-09  1.03841516e-09 -3.98834689e-33
 -1.53511543e-33 -5.17353998e-26]
energy per atom =  -8.499523956621166
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0