element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:42:36      -84.621815        6.4717
BFGS:    1 16:42:36      -85.578986        6.2912
BFGS:    2 16:42:37      -86.509386        6.1149
BFGS:    3 16:42:37      -87.413675        5.9431
BFGS:    4 16:42:37      -88.292583        5.7765
BFGS:    5 16:42:37      -89.146896        5.6153
BFGS:    6 16:42:37      -89.977487        5.4604
BFGS:    7 16:42:37      -90.785460        5.3146
BFGS:    8 16:42:37      -91.572903        5.1906
BFGS:    9 16:42:37      -92.346152        5.1409
BFGS:   10 16:42:37      -93.127170        5.3374
BFGS:   11 16:42:37      -93.969529        5.9095
BFGS:   12 16:42:37      -94.773814        3.4203
BFGS:   13 16:42:37      -94.106256       15.7232
BFGS:   14 16:42:37      -94.842728        1.6109
BFGS:   15 16:42:38      -94.855643        0.6224
BFGS:   16 16:42:38      -94.857662        0.0716
BFGS:   17 16:42:38      -94.857688        0.0026
BFGS:   18 16:42:38      -94.857688        0.0000
BFGS:   19 16:42:38      -94.857688        0.0000
BFGS:   20 16:42:38      -94.857688        0.0000
BFGS:   21 16:42:38      -94.857688        0.0000
BFGS:   22 16:42:38      -94.857688        0.0000
BFGS:   23 16:42:38      -94.857688        0.0000
BFGS:   24 16:42:38      -94.857688        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.3123219433001076e-18 eV/Angstrom
Maximum stress component: 4.5260840902560905e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[5.0085655924904, 1.032029852559798e-33, -5.4610364401762535e-33], [-4.4142392459053007e-32, 5.0085655924904, -1.662848867414983e-17], [-1.0146849253789802e-32, -1.662848867414983e-17, 5.0085655924904]])
forces =  [[ 9.05049616e-20  5.88282250e-19  6.78787212e-19]
 [ 5.71312570e-19 -4.52524808e-20  3.84646087e-19]
 [ 4.75151048e-19 -6.33534731e-19  2.71514885e-19]
 [ 2.26262404e-19  4.86464169e-19 -4.29898568e-19]
 [-8.00403254e-19 -1.58383683e-19 -3.62019846e-19]
 [ 2.71514885e-19  5.88282250e-19 -1.95310305e-36]
 [ 1.81009923e-19 -6.06179960e-19  5.43029770e-19]
 [-4.97777289e-19  4.97777289e-19  2.26262404e-19]
 [-7.35352813e-19  4.52524808e-20 -5.43029770e-19]
 [-1.08605954e-18 -3.62019846e-19  7.69292174e-19]
 [ 4.18585447e-19 -1.69696803e-19  3.84646087e-19]
 [ 1.31232194e-18 -2.26262404e-19 -6.78787212e-19]
 [-4.52524808e-20  8.48484015e-19  7.24039693e-19]
 [ 5.11139727e-51 -5.65656010e-19 -6.22221611e-20]
 [-9.05049616e-20 -1.13131202e-18 -7.91918414e-20]
 [-2.85656285e-19  4.07272327e-19 -1.69696803e-20]]
stress =  [ 4.52608409e-10  4.52608409e-10  4.52608409e-10  1.64716991e-25
 -2.74784587e-27 -4.95274340e-43]
energy per atom =  -5.82036945995773
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0