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 17:17:38      -62.752790       13.7064
BFGS:    1 17:17:38      -65.049182       14.5982
BFGS:    2 17:17:38      -66.784643       14.6999
BFGS:    3 17:17:38      -67.047109        6.0639
BFGS:    4 17:17:38      -67.259615        4.2504
BFGS:    5 17:17:38      -66.318179       14.7526
BFGS:    6 17:17:38      -67.324003        1.7562
BFGS:    7 17:17:38      -67.331946        0.9577
BFGS:    8 17:17:38      -67.339647        0.4285
BFGS:    9 17:17:38      -67.345083        0.5034
BFGS:   10 17:17:38      -67.345512        0.1385
BFGS:   11 17:17:38      -67.345742        0.1196
BFGS:   12 17:17:38      -67.346245        0.2683
BFGS:   13 17:17:38      -67.346699        0.2658
BFGS:   14 17:17:38      -67.346922        0.1397
BFGS:   15 17:17:39      -67.346964        0.0317
BFGS:   16 17:17:39      -67.346967        0.0012
BFGS:   17 17:17:39      -67.346967        0.0001
BFGS:   18 17:17:39      -67.346967        0.0000
BFGS:   19 17:17:39      -67.346967        0.0000
BFGS:   20 17:17:39      -67.346967        0.0000
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