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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 15:05:23      -84.621815         6.471733
BFGS:    1 15:05:24      -85.578986         6.291206
BFGS:    2 15:05:24      -86.509386         6.114855
BFGS:    3 15:05:24      -87.413675         5.943146
BFGS:    4 15:05:24      -88.292583         5.776491
BFGS:    5 15:05:24      -89.146896         5.615313
BFGS:    6 15:05:24      -89.977487         5.460400
BFGS:    7 15:05:24      -90.785460         5.314608
BFGS:    8 15:05:24      -91.572903         5.190569
BFGS:    9 15:05:24      -92.346152         5.140857
BFGS:   10 15:05:24      -93.127170         5.337435
BFGS:   11 15:05:24      -93.969529         5.909516
BFGS:   12 15:05:24      -94.773814         3.420251
BFGS:   13 15:05:24      -94.106256        15.723187
BFGS:   14 15:05:24      -94.842728         1.610859
BFGS:   15 15:05:25      -94.855643         0.622366
BFGS:   16 15:05:25      -94.857662         0.071609
BFGS:   17 15:05:25      -94.857688         0.002618
BFGS:   18 15:05:25      -94.857688         0.000010
BFGS:   19 15:05:25      -94.857688         0.000000
BFGS:   20 15:05:25      -94.857688         0.000000
BFGS:   21 15:05:25      -94.857688         0.000000
BFGS:   22 15:05:25      -94.857688         0.000000
BFGS:   23 15:05:26      -94.857688         0.000000
Minimization converged after 23 steps.
Maximum force component: 5.975161083689081e-19 eV/Angstrom
Maximum stress component: 5.891328922720466e-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([[5.008565592521737, -4.0654192169494395e-33, 5.152616042132137e-33], [1.3264922022385448e-33, 5.008565592521737, 1.0708755252217083e-17], [-2.9545586984394588e-33, 1.070875525221707e-17, 5.008565592521737]])
forces =  [[ 2.36161384e-19  2.71514885e-19 -1.13131202e-19]
 [ 2.26262404e-20 -4.07272327e-19 -1.92323043e-19]
 [ 1.30100882e-19  4.52524808e-20  3.05454245e-19]
 [-3.67676407e-20  5.37373210e-19 -2.54545205e-19]
 [ 3.95959207e-19 -2.94141125e-19  1.24444322e-19]
 [ 1.18787762e-19 -2.12121004e-19 -4.53533426e-37]
 [-1.30100882e-19 -5.62827730e-19 -2.48888644e-19]
 [ 8.52059069e-20  1.13131202e-19  1.28961906e-19]
 [ 3.90302647e-19 -1.97979604e-19  1.78181643e-19]
 [ 1.69696803e-19 -1.75353363e-19 -2.26262404e-20]
 [-4.52524808e-20 -4.49696528e-19 -1.41414003e-19]
 [ 3.94545067e-19 -1.81009923e-19  1.13131202e-19]
 [ 2.48888644e-19  6.78787212e-20 -1.52727123e-19]
 [ 1.00022096e-20  5.97516108e-19 -4.07272327e-19]
 [-1.52727123e-19  1.24444322e-19 -4.75151048e-19]
 [ 4.45777469e-20  6.78227046e-20 -2.28687778e-20]]
stress =  [ 5.89132892e-10  5.89132892e-10  5.89132892e-10 -7.01673760e-26
  1.63737513e-59  5.52483613e-60]
energy per atom =  -5.820369455910694
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0