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 10:49:16      -62.752790        13.706441
BFGS:    1 10:49:17      -65.049182        14.598246
BFGS:    2 10:49:18      -66.784643        14.699933
BFGS:    3 10:49:18      -67.047109         6.063905
BFGS:    4 10:49:19      -67.259615         4.250357
BFGS:    5 10:49:20      -66.318179        14.752642
BFGS:    6 10:49:21      -67.324003         1.756185
BFGS:    7 10:49:22      -67.331946         0.957674
BFGS:    8 10:49:22      -67.339647         0.428495
BFGS:    9 10:49:23      -67.345083         0.503416
BFGS:   10 10:49:23      -67.345512         0.138507
BFGS:   11 10:49:24      -67.345742         0.119569
BFGS:   12 10:49:25      -67.346245         0.268344
BFGS:   13 10:49:25      -67.346699         0.265757
BFGS:   14 10:49:26      -67.346922         0.139744
BFGS:   15 10:49:26      -67.346964         0.031738
BFGS:   16 10:49:27      -67.346967         0.001161
BFGS:   17 10:49:28      -67.346967         0.000123
BFGS:   18 10:49:28      -67.346967         0.000006
BFGS:   19 10:49:29      -67.346967         0.000000
BFGS:   20 10:49:29      -67.346967         0.000000
Minimization converged after 20 steps.
Maximum force component: 7.929738389308644e-10 eV/Angstrom
Maximum stress component: 6.216256937970103e-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 1.20394554e-33]
 [1.81617958e-01 1.81617958e-01 0.00000000e+00]
 [1.81617958e-01 8.18382042e-01 1.80591831e-33]
 [8.18382042e-01 1.81617958e-01 0.00000000e+00]
 [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([[4.433660112210466, -9.598246060654034e-35, -7.339643776464073e-33], [-9.144195193775615e-35, 4.433660112210466, -1.3305653153965226e-17], [-6.33956533509193e-33, -7.604442964506233e-18, 2.559491115761611]])
forces =  [[ 7.92973839e-10  7.92973839e-10 -2.37975726e-27]
 [-7.92973839e-10 -7.92973839e-10  2.37978881e-27]
 [-7.92973839e-10  7.92973839e-10 -2.37982036e-27]
 [ 7.92973839e-10 -7.92973839e-10  2.37975726e-27]
 [ 7.92973839e-10  7.92973839e-10 -2.37975726e-27]
 [-7.92973839e-10 -7.92973839e-10  2.37982036e-27]
 [-7.92973839e-10  7.92973839e-10 -2.37982036e-27]
 [ 7.92973839e-10 -7.92973839e-10  2.37975726e-27]]
stress =  [ 6.21625694e-11  6.21625694e-11 -3.32027648e-11  8.09038513e-27
 -4.34474636e-33  3.33243363e-49]
energy per atom =  -8.31013483793865
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0