element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:56:33     -129.265951        13.574627
BFGS:    1 12:56:34     -131.293062        13.604621
BFGS:    2 12:56:35     -133.306836        14.069264
BFGS:    3 12:56:36     -135.307208        13.405304
BFGS:    4 12:56:37     -136.606787         4.544503
BFGS:    5 12:56:39     -136.666515         4.362932
BFGS:    6 12:56:40     -136.941648         1.939248
BFGS:    7 12:56:41     -136.941214         3.513832
BFGS:    8 12:56:42     -136.996770         2.241508
BFGS:    9 12:56:43     -137.053822         0.608727
BFGS:   10 12:56:44     -137.060975         0.392560
BFGS:   11 12:56:45     -137.062903         0.358591
BFGS:   12 12:56:46     -137.064043         0.220273
BFGS:   13 12:56:47     -137.064666         0.038248
BFGS:   14 12:56:48     -137.064687         0.022723
BFGS:   15 12:56:49     -137.064710         0.018315
BFGS:   16 12:56:50     -137.064751         0.039169
BFGS:   17 12:56:51     -137.064764         0.044178
BFGS:   18 12:56:53     -137.064770         0.040107
BFGS:   19 12:56:54     -137.064786         0.058835
BFGS:   20 12:56:55     -137.064789         0.061450
BFGS:   21 12:56:55     -137.064824         0.072429
BFGS:   22 12:56:56     -137.064855         0.060983
BFGS:   23 12:56:57     -137.064881         0.026142
BFGS:   24 12:56:58     -137.064887         0.004494
BFGS:   25 12:56:59     -137.064887         0.000365
BFGS:   26 12:57:00     -137.064887         0.000059
BFGS:   27 12:57:01     -137.064887         0.000003
BFGS:   28 12:57:02     -137.064887         0.000000
BFGS:   29 12:57:03     -137.064887         0.000000
Minimization converged after 29 steps.
Maximum force component: 1.540935235839092e-09 eV/Angstrom
Maximum stress component: 1.408480211963662e-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 =  [[0.00000000e+00 1.28410021e-34 4.68447114e-02]
 [0.00000000e+00 0.00000000e+00 5.46844711e-01]
 [2.89853156e-34 0.00000000e+00 9.53155289e-01]
 [0.00000000e+00 3.14385690e-34 4.53155289e-01]
 [3.33333333e-01 6.66666667e-01 7.81366557e-02]
 [6.66666667e-01 3.33333333e-01 5.78136656e-01]
 [6.66666667e-01 3.33333333e-01 9.21863344e-01]
 [3.33333333e-01 6.66666667e-01 4.21863344e-01]
 [3.33333333e-01 6.66666667e-01 1.71822377e-01]
 [6.66666667e-01 3.33333333e-01 6.71822377e-01]
 [6.66666667e-01 3.33333333e-01 8.28177623e-01]
 [3.33333333e-01 6.66666667e-01 3.28177623e-01]
 [3.33333333e-01 6.66666667e-01 7.96827293e-01]
 [6.66666667e-01 3.33333333e-01 2.96827293e-01]
 [6.66666667e-01 3.33333333e-01 2.03172707e-01]
 [3.33333333e-01 6.66666667e-01 7.03172707e-01]]
cellpar =  Cell([[2.5605612651593628, -1.0864322786491959e-17, -5.308159292268655e-34], [-1.2802806325796814, 2.217511103574432, -1.0631019539714802e-33], [-3.427231619114084e-33, -1.0113490011155724e-32, 16.747686793600646]])
forces =  [[ 9.67881533e-31 -5.10214780e-31 -2.60001313e-10]
 [-1.68327223e-31  2.91551303e-31 -2.60001313e-10]
 [-5.04981669e-31 -1.57005850e-43  2.60001313e-10]
 [ 2.94572640e-31 -2.18663477e-31  2.60001313e-10]
 [ 3.57695349e-31  3.64439128e-32  7.12678107e-10]
 [-1.45841809e-43 -4.30367668e-43  7.12678107e-10]
 [ 8.41636116e-32  4.30367311e-43 -7.12678107e-10]
 [ 8.41636116e-32 -1.45775651e-31 -7.12678107e-10]
 [ 1.17829056e-30 -2.91551303e-31 -3.72481541e-10]
 [-1.03100424e-30  5.46658693e-31 -3.72481541e-10]
 [-1.17829056e-30  2.91551303e-31  3.72481541e-10]
 [ 1.03626447e-30 -5.55769671e-31  3.72481541e-10]
 [-3.36654446e-31 -9.30529057e-43  1.54093524e-09]
 [ 7.78513407e-31 -8.92875865e-31  1.54093524e-09]
 [ 3.36654446e-31  9.30529057e-43 -1.54093524e-09]
 [-7.36431601e-31  8.92875865e-31 -1.54093524e-09]]
stress =  [1.10917818e-10 1.10917818e-10 1.40848021e-10 1.77010308e-32
 6.13181695e-33 5.22645142e-26]
energy per atom =  -8.458319414981215
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.