element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.80509054 0.25       0.07436885]
 [0.18951676 0.25       0.70009446]
 [0.5207376  0.25       0.90843723]
 [0.46345886 0.25       0.56850299]]
spacegroup =  62
cell =  [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:10:19     -119.315195         6.001376
BFGS:    1 17:10:19     -121.843291        12.604985
BFGS:    2 17:10:19     -122.075366         9.715378
BFGS:    3 17:10:20     -123.042727         5.148600
BFGS:    4 17:10:20     -122.474942         7.891942
BFGS:    5 17:10:20     -123.340146         3.313217
BFGS:    6 17:10:21     -123.263912         3.648650
BFGS:    7 17:10:21     -123.509307         1.153447
BFGS:    8 17:10:21     -123.467947         2.425307
BFGS:    9 17:10:22     -123.536050         0.436480
BFGS:   10 17:10:22     -123.540088         0.203948
BFGS:   11 17:10:22     -123.543105         0.229773
BFGS:   12 17:10:23     -123.544867         0.196686
BFGS:   13 17:10:23     -123.547742         0.224721
BFGS:   14 17:10:23     -123.550176         0.276895
BFGS:   15 17:10:24     -123.554834         0.319013
BFGS:   16 17:10:24     -123.559224         0.287484
BFGS:   17 17:10:25     -123.561953         0.199635
BFGS:   18 17:10:26     -123.563381         0.060024
BFGS:   19 17:10:26     -123.563534         0.019848
BFGS:   20 17:10:26     -123.563584         0.022525
BFGS:   21 17:10:26     -123.563613         0.014893
BFGS:   22 17:10:27     -123.563620         0.010407
BFGS:   23 17:10:27     -123.563622         0.006883
BFGS:   24 17:10:27     -123.563626         0.006813
BFGS:   25 17:10:28     -123.563635         0.013847
BFGS:   26 17:10:28     -123.563648         0.017950
BFGS:   27 17:10:28     -123.563660         0.013800
BFGS:   28 17:10:29     -123.563666         0.004928
BFGS:   29 17:10:29     -123.563667         0.001836
BFGS:   30 17:10:29     -123.563667         0.002550
BFGS:   31 17:10:30     -123.563668         0.002911
BFGS:   32 17:10:30     -123.563669         0.002131
BFGS:   33 17:10:30     -123.563669         0.000641
BFGS:   34 17:10:31     -123.563669         0.000060
BFGS:   35 17:10:31     -123.563669         0.000003
BFGS:   36 17:10:31     -123.563669         0.000000
BFGS:   37 17:10:31     -123.563669         0.000000
BFGS:   38 17:10:32     -123.563669         0.000000
Minimization converged after 38 steps.
Maximum force component: 8.306060179386919e-10 eV/Angstrom
Maximum stress component: 2.2248774477518227e-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 =  [[0.80134972 0.25       0.08535704]
 [0.69865028 0.75       0.58535704]
 [0.19865028 0.75       0.91464296]
 [0.30134972 0.25       0.41464296]
 [0.19243403 0.25       0.69988683]
 [0.30756597 0.75       0.19988683]
 [0.80756597 0.75       0.30011317]
 [0.69243403 0.25       0.80011317]
 [0.52530869 0.25       0.9112341 ]
 [0.97469131 0.75       0.4112341 ]
 [0.47469131 0.75       0.0887659 ]
 [0.02530869 0.25       0.5887659 ]
 [0.46065263 0.25       0.56635859]
 [0.03934737 0.75       0.06635859]
 [0.53934737 0.75       0.43364141]
 [0.96065263 0.25       0.93364141]]
cellpar =  Cell([[9.053365878787842, 1.1253125649060414e-34, 0.0], [1.2568723833279063e-35, 2.5706465998858716, 0.0], [0.0, 0.0, 4.203320968729962]])
forces =  [[ 4.08911678e-11  5.08267815e-46  5.23977924e-10]
 [-4.08911678e-11 -5.08267815e-46  5.23977924e-10]
 [-4.08911678e-11 -5.08267815e-46 -5.23977924e-10]
 [ 4.08911678e-11  5.08267815e-46 -5.23977924e-10]
 [-8.30606018e-10  3.16856657e-32  7.14305739e-10]
 [ 8.30606018e-10  1.03242418e-44  7.14305739e-10]
 [ 8.30606018e-10 -1.98035411e-32 -7.14305739e-10]
 [-8.30606018e-10 -1.03242418e-44 -7.14305739e-10]
 [-2.25911978e-10 -2.80803396e-45 -8.12312108e-11]
 [ 2.25911978e-10  2.80803396e-45 -8.12312108e-11]
 [ 2.25911978e-10  2.80803396e-45  8.12312108e-11]
 [-2.25911978e-10 -2.80803396e-45  8.12312108e-11]
 [ 5.56640035e-10 -6.33713314e-32 -5.73339262e-12]
 [-5.56640035e-10 -6.91890766e-45 -5.73339262e-12]
 [-5.56640035e-10  6.33713314e-32  5.73339262e-12]
 [ 5.56640035e-10  6.91890766e-45  5.73339262e-12]]
stress =  [5.07853832e-11 2.22487745e-10 1.34219790e-10 0.00000000e+00
 0.00000000e+00 1.69479818e-32]
energy per atom =  -7.625053047427057
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0