element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.         0.41667285 0.24954517]]
spacegroup =  67
cell =  [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:45:23      -66.187130       14.3746
BFGS:    1 16:45:23      -67.625726       14.5980
BFGS:    2 16:45:23      -68.966040        5.3623
BFGS:    3 16:45:23      -68.817021        5.5160
BFGS:    4 16:45:23      -68.972644        3.9523
BFGS:    5 16:45:23      -68.436543       14.9045
BFGS:    6 16:45:23      -69.004569        0.4004
BFGS:    7 16:45:23      -69.005252        0.1867
BFGS:    8 16:45:23      -69.006187        0.3062
BFGS:    9 16:45:23      -69.014193        1.0173
BFGS:   10 16:45:23      -69.022040        1.4648
BFGS:   11 16:45:23      -69.029947        1.8057
BFGS:   12 16:45:23      -69.038038        2.0840
BFGS:   13 16:45:23      -69.046269        2.3209
BFGS:   14 16:45:23      -69.054620        2.5328
BFGS:   15 16:45:23      -69.063048        2.7277
BFGS:   16 16:45:23      -69.071529        2.9105
BFGS:   17 16:45:23      -69.080044        3.0835
BFGS:   18 16:45:23      -69.088583        3.2478
BFGS:   19 16:45:23      -69.097136        3.4040
BFGS:   20 16:45:23      -69.105692        3.5525
BFGS:   21 16:45:23      -69.114240        3.6937
BFGS:   22 16:45:23      -69.122768        3.8280
BFGS:   23 16:45:23      -69.131260        3.9554
BFGS:   24 16:45:23      -69.139700        4.0764
BFGS:   25 16:45:23      -69.148070        4.1910
BFGS:   26 16:45:23      -69.156351        4.2994
BFGS:   27 16:45:24      -69.164519        4.4019
BFGS:   28 16:45:24      -69.172552        4.4985
BFGS:   29 16:45:24      -69.180424        4.5894
BFGS:   30 16:45:24      -69.188108        4.6746
BFGS:   31 16:45:24      -69.195573        4.7544
BFGS:   32 16:45:24      -69.202789        4.8287
BFGS:   33 16:45:24      -69.209724        4.8976
BFGS:   34 16:45:24      -69.216345        4.9611
BFGS:   35 16:45:24      -69.222618        5.0192
BFGS:   36 16:45:24      -69.228511        5.0719
BFGS:   37 16:45:24      -69.233993        5.1189
BFGS:   38 16:45:24      -69.239038        5.1599
BFGS:   39 16:45:24      -69.243632        5.1944
BFGS:   40 16:45:24      -69.247775        5.2215
BFGS:   41 16:45:24      -69.251500        5.2397
BFGS:   42 16:45:24      -69.254896        5.2462
BFGS:   43 16:45:24      -69.258156        5.2359
BFGS:   44 16:45:24      -69.261646        5.1988
BFGS:   45 16:45:24      -69.265982        5.1158
BFGS:   46 16:45:24      -69.272066        4.9482
BFGS:   47 16:45:24      -69.281157        4.6087
BFGS:   48 16:45:24      -69.295321        3.8347
BFGS:   49 16:45:24      -69.316828        0.7130
BFGS:   50 16:45:24      -69.323292        0.4255
BFGS:   51 16:45:24      -69.327646        0.3004
BFGS:   52 16:45:24      -69.330359        0.1518
BFGS:   53 16:45:25      -69.331527        0.0367
BFGS:   54 16:45:25      -69.331610        0.0273
BFGS:   55 16:45:25      -69.331623        0.0297
BFGS:   56 16:45:25      -69.331667        0.0243
BFGS:   57 16:45:25      -69.331691        0.0147
BFGS:   58 16:45:25      -69.331700        0.0062
BFGS:   59 16:45:25      -69.331701        0.0038
BFGS:   60 16:45:25      -69.331703        0.0022
BFGS:   61 16:45:25      -69.331706        0.0034
BFGS:   62 16:45:25      -69.331713        0.0058
BFGS:   63 16:45:25      -69.331723        0.0079
BFGS:   64 16:45:25      -69.331731        0.0061
BFGS:   65 16:45:25      -69.331734        0.0020
BFGS:   66 16:45:25      -69.331735        0.0002
BFGS:   67 16:45:25      -69.331735        0.0000
BFGS:   68 16:45:25      -69.331735        0.0000
BFGS:   69 16:45:25      -69.331735        0.0000
BFGS:   70 16:45:25      -69.331735        0.0000
BFGS:   71 16:45:25      -69.331735        0.0000
Minimization converged after 71 steps.
Maximum force component: 1.683980022059097e-09 eV/Angstrom
Maximum stress component: 2.542447392082533e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.45643750e-33 4.16661559e-01 2.50000000e-01]
 [1.73797241e-33 8.33384409e-02 2.50000000e-01]
 [0.00000000e+00 9.16661559e-01 7.50000000e-01]
 [0.00000000e+00 5.83338441e-01 7.50000000e-01]
 [5.00000000e-01 9.16661559e-01 2.50000000e-01]
 [5.00000000e-01 5.83338441e-01 2.50000000e-01]
 [5.00000000e-01 4.16661559e-01 7.50000000e-01]
 [5.00000000e-01 8.33384409e-02 7.50000000e-01]]
cellpar =  Cell([[2.500841912593713, -8.732728801862008e-37, 0.0], [-2.1050971740578925e-36, 4.331394228979198, 0.0], [0.0, 0.0, 6.322746071943068]])
forces =  [[ 8.18429678e-46 -1.68398002e-09 -6.36393648e-11]
 [-8.18429678e-46  1.68398002e-09 -6.36393648e-11]
 [ 8.18429678e-46 -1.68398002e-09  6.36393648e-11]
 [-8.18429678e-46  1.68398002e-09  6.36393648e-11]
 [ 8.18429678e-46 -1.68398002e-09 -6.36393648e-11]
 [-8.18429678e-46  1.68398002e-09 -6.36393648e-11]
 [ 8.18429678e-46 -1.68398002e-09  6.36393648e-11]
 [-8.18429678e-46  1.68398002e-09  6.36393648e-11]]
stress =  [-2.54244739e-10 -1.59390960e-10  1.98194962e-11  0.00000000e+00
  0.00000000e+00  1.08810625e-46]
energy per atom =  -8.558230805595741
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.