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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 14:49:06      -64.977047        14.295985
BFGS:    1 14:49:06      -67.173165        15.365864
BFGS:    2 14:49:06      -68.842808         2.144753
BFGS:    3 14:49:06      -68.757373         2.910144
BFGS:    4 14:49:06      -68.777968         2.848778
BFGS:    5 14:49:06      -68.847046         2.003418
BFGS:    6 14:49:06      -68.853782         1.416016
BFGS:    7 14:49:06      -68.858581         0.332197
BFGS:    8 14:49:07      -68.859213         0.188124
BFGS:    9 14:49:07      -68.859844         0.217468
BFGS:   10 14:49:07      -68.862009         0.099299
BFGS:   11 14:49:07      -68.862077         0.022359
BFGS:   12 14:49:07      -68.862079         0.004783
BFGS:   13 14:49:07      -68.862079         0.003985
BFGS:   14 14:49:07      -68.862079         0.004744
BFGS:   15 14:49:07      -68.862079         0.004926
BFGS:   16 14:49:07      -68.862079         0.005031
BFGS:   17 14:49:07      -68.862080         0.004831
BFGS:   18 14:49:08      -68.862080         0.002646
BFGS:   19 14:49:08      -68.862080         0.000806
BFGS:   20 14:49:08      -68.862080         0.000071
BFGS:   21 14:49:08      -68.862080         0.000006
BFGS:   22 14:49:08      -68.862080         0.000000
BFGS:   23 14:49:08      -68.862080         0.000000
Minimization converged after 23 steps.
Maximum force component: 9.666346508879893e-09 eV/Angstrom
Maximum stress component: 1.3596778670346353e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 9.35719698e-02]
 [4.81423788e-35 0.00000000e+00 5.93571970e-01]
 [7.21925737e-35 3.44496427e-35 9.06428030e-01]
 [0.00000000e+00 3.88026677e-35 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([[2.556241117619799, 7.717325034111079e-18, 2.9975373008943656e-36], [-1.2781205588098996, 2.2137697460570727, 6.01461783501608e-36], [1.92967514959464e-35, -5.8928151170338196e-36, 8.376186475374471]])
forces =  [[-2.31059432e-31  1.09147275e-31 -2.44367534e-09]
 [-4.41113462e-31 -1.09147275e-31 -2.44367534e-09]
 [-1.68043224e-31  5.82118802e-31  2.44367534e-09]
 [-4.09605357e-31  1.27338488e-31  2.44367534e-09]
 [-8.61221520e-31  7.27648502e-32 -9.66634651e-09]
 [ 1.47037821e-31  3.63824251e-32 -9.66634651e-09]
 [ 2.13992542e-31 -3.70645956e-31  9.66634651e-09]
 [-3.36086447e-31  2.91059401e-31  9.66634651e-09]]
stress =  [ 1.35967787e-09  1.35967787e-09  1.03868972e-09 -3.54519724e-33
 -6.14046174e-33  6.62341373e-25]
energy per atom =  -8.499523956621168
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0