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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== 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      -62.261358       12.5746
BFGS:    1 16:45:23      -63.076676        0.8853
BFGS:    2 16:45:23      -63.080262        0.1857
BFGS:    3 16:45:23      -63.080815        0.1860
BFGS:    4 16:45:23      -63.088259        0.8600
BFGS:    5 16:45:23      -63.095411        1.3260
BFGS:    6 16:45:23      -63.102976        1.6539
BFGS:    7 16:45:23      -63.110903        1.9184
BFGS:    8 16:45:23      -63.119062        2.1499
BFGS:    9 16:45:23      -63.127376        2.3662
BFGS:   10 16:45:23      -63.135774        2.5759
BFGS:   11 16:45:23      -63.144224        2.7828
BFGS:   12 16:45:23      -63.152707        2.9882
BFGS:   13 16:45:23      -63.161215        3.1923
BFGS:   14 16:45:23      -63.169737        3.3951
BFGS:   15 16:45:23      -63.178265        3.5966
BFGS:   16 16:45:23      -63.186787        3.7965
BFGS:   17 16:45:23      -63.195294        3.9946
BFGS:   18 16:45:23      -63.203774        4.1905
BFGS:   19 16:45:23      -63.212214        4.3842
BFGS:   20 16:45:23      -63.220600        4.5751
BFGS:   21 16:45:23      -63.228917        4.7631
BFGS:   22 16:45:23      -63.237148        4.9478
BFGS:   23 16:45:23      -63.245275        5.1288
BFGS:   24 16:45:23      -63.253280        5.3059
BFGS:   25 16:45:23      -63.261141        5.4786
BFGS:   26 16:45:24      -63.268837        5.6466
BFGS:   27 16:45:24      -63.276346        5.8093
BFGS:   28 16:45:24      -63.283644        5.9663
BFGS:   29 16:45:24      -63.290708        6.1170
BFGS:   30 16:45:24      -63.297514        6.2607
BFGS:   31 16:45:24      -63.304039        6.3965
BFGS:   32 16:45:24      -63.310264        6.5237
BFGS:   33 16:45:24      -63.316172        6.6408
BFGS:   34 16:45:24      -63.321753        6.7463
BFGS:   35 16:45:24      -63.327009        6.8383
BFGS:   36 16:45:24      -63.331955        6.9139
BFGS:   37 16:45:24      -63.336635        6.9693
BFGS:   38 16:45:24      -63.341129        6.9990
BFGS:   39 16:45:24      -63.345579        6.9949
BFGS:   40 16:45:24      -63.350212        6.9448
BFGS:   41 16:45:24      -63.355377        6.8300
BFGS:   42 16:45:24      -63.361582        6.6215
BFGS:   43 16:45:24      -63.369566        6.2711
BFGS:   44 16:45:24      -63.380475        5.6878
BFGS:   45 16:45:24      -63.396500        4.6488
BFGS:   46 16:45:24      -63.423574        2.1274
BFGS:   47 16:45:24      -63.437191        0.7678
BFGS:   48 16:45:24      -63.442570        0.3024
BFGS:   49 16:45:25      -63.445211        0.0568
BFGS:   50 16:45:25      -63.446047        0.0876
BFGS:   51 16:45:25      -63.446082        0.0605
BFGS:   52 16:45:25      -63.446098        0.0174
BFGS:   53 16:45:25      -63.446111        0.0364
BFGS:   54 16:45:25      -63.446135        0.0604
BFGS:   55 16:45:25      -63.446167        0.0572
BFGS:   56 16:45:25      -63.446181        0.0260
BFGS:   57 16:45:25      -63.446184        0.0034
BFGS:   58 16:45:25      -63.446185        0.0098
BFGS:   59 16:45:25      -63.446187        0.0212
BFGS:   60 16:45:25      -63.446192        0.0343
BFGS:   61 16:45:25      -63.446200        0.0430
BFGS:   62 16:45:25      -63.446209        0.0354
BFGS:   63 16:45:25      -63.446213        0.0145
BFGS:   64 16:45:25      -63.446214        0.0020
BFGS:   65 16:45:25      -63.446214        0.0000
BFGS:   66 16:45:25      -63.446214        0.0000
BFGS:   67 16:45:25      -63.446214        0.0000
BFGS:   68 16:45:25      -63.446214        0.0000
Minimization converged after 68 steps.
Maximum force component: 2.159676075695103e-09 eV/Angstrom
Maximum stress component: 1.1386963513976018e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.37611012e-33 4.16660769e-01 2.50000000e-01]
 [2.15702400e-33 8.33392306e-02 2.50000000e-01]
 [1.26564019e-33 9.16660769e-01 7.50000000e-01]
 [0.00000000e+00 5.83339231e-01 7.50000000e-01]
 [5.00000000e-01 9.16660769e-01 2.50000000e-01]
 [5.00000000e-01 5.83339231e-01 2.50000000e-01]
 [5.00000000e-01 4.16660769e-01 7.50000000e-01]
 [5.00000000e-01 8.33392306e-02 7.50000000e-01]]
cellpar =  Cell([[2.4822166235291, -3.154604573351126e-36, 0.0], [-3.846878766042434e-36, 4.299062052478614, 0.0], [0.0, 0.0, 6.21122214493127]])
forces =  [[ 2.44765457e-31 -2.15967608e-09  5.30998784e-10]
 [-2.44765457e-31  2.15967608e-09  5.30998784e-10]
 [ 1.93251736e-45 -2.15967608e-09 -5.30998784e-10]
 [-1.93251736e-45  2.15967608e-09 -5.30998784e-10]
 [ 1.93251736e-45 -2.15967608e-09  5.30998784e-10]
 [-1.93251736e-45  2.15967608e-09  5.30998784e-10]
 [ 1.93251736e-45 -2.15967608e-09 -5.30998784e-10]
 [-1.93251736e-45  2.15967608e-09 -5.30998784e-10]]
stress =  [-5.55306483e-10 -1.13869635e-09  5.36157438e-10  0.00000000e+00
  0.00000000e+00  2.55950584e-45]
energy per atom =  -7.833100492542149
===============================================
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.