element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:28:57      -62.752790        13.706441
BFGS:    1 17:28:57      -65.049182        14.598246
BFGS:    2 17:28:57      -66.784643        14.699933
BFGS:    3 17:28:57      -67.047109         6.063905
BFGS:    4 17:28:57      -67.259615         4.250357
BFGS:    5 17:28:58      -66.318179        14.752642
BFGS:    6 17:28:58      -67.324003         1.756185
BFGS:    7 17:28:58      -67.331946         0.957674
BFGS:    8 17:28:58      -67.339647         0.428495
BFGS:    9 17:28:58      -67.345083         0.503416
BFGS:   10 17:28:58      -67.345512         0.138507
BFGS:   11 17:28:58      -67.345742         0.119569
BFGS:   12 17:28:59      -67.346245         0.268344
BFGS:   13 17:28:59      -67.346699         0.265757
BFGS:   14 17:28:59      -67.346922         0.139744
BFGS:   15 17:28:59      -67.346964         0.031738
BFGS:   16 17:28:59      -67.346967         0.001161
BFGS:   17 17:28:59      -67.346967         0.000123
BFGS:   18 17:29:00      -67.346967         0.000006
BFGS:   19 17:29:00      -67.346967         0.000000
BFGS:   20 17:29:00      -67.346967         0.000000
Minimization converged after 20 steps.
Maximum force component: 7.934123468084383e-10 eV/Angstrom
Maximum stress component: 6.263623150498736e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.18382042e-01 8.18382042e-01 1.80591831e-33]
 [1.81617958e-01 1.81617958e-01 1.50493192e-34]
 [1.81617958e-01 8.18382042e-01 2.40789108e-33]
 [8.18382042e-01 1.81617958e-01 1.50493192e-34]
 [3.18382042e-01 3.18382042e-01 5.00000000e-01]
 [6.81617958e-01 6.81617958e-01 5.00000000e-01]
 [6.81617958e-01 3.18382042e-01 5.00000000e-01]
 [3.18382042e-01 6.81617958e-01 5.00000000e-01]]
cellpar =  Cell([[4.433660112210469, 5.011396178346008e-36, -9.896421996843651e-33], [-8.643751813753466e-36, 4.433660112210468, 1.3384281109740569e-17], [-1.1030830629018053e-32, 7.651996471509549e-18, 2.559491115761612]])
forces =  [[ 7.93412347e-10  7.93412347e-10  2.39514388e-27]
 [-7.93412347e-10 -7.93412347e-10 -2.39514388e-27]
 [-7.93412347e-10  7.93412347e-10  2.39514388e-27]
 [ 7.93412347e-10 -7.93412347e-10 -2.39514388e-27]
 [ 7.93412347e-10  7.93412347e-10  2.39514388e-27]
 [-7.93412347e-10 -7.93412347e-10 -2.39514388e-27]
 [-7.93412347e-10  7.93412347e-10  2.39514388e-27]
 [ 7.93412347e-10 -7.93412347e-10 -2.39514388e-27]]
stress =  [ 6.26362315e-11  6.26362315e-11 -3.26749914e-11  3.37701272e-26
 -4.34474636e-33  1.03928768e-48]
energy per atom =  -8.310134837938646
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0