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_AnGoddard_2015_BC__SM_389039364091_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 15:48:49     -133.166044         8.914425
BFGS:    1 15:48:50     -134.495388         8.768481
BFGS:    2 15:48:51     -135.799701         8.667946
BFGS:    3 15:48:51     -137.093922         8.706125
BFGS:    4 15:48:52     -138.414912         8.243674
BFGS:    5 15:48:53     -139.420406         5.167191
BFGS:    6 15:48:54     -139.475163         2.578785
BFGS:    7 15:48:55     -139.545183         2.936504
BFGS:    8 15:48:56     -139.451637         5.376651
BFGS:    9 15:48:56     -139.689263         1.673604
BFGS:   10 15:48:57     -139.711411         1.427586
BFGS:   11 15:48:58     -139.714980         1.094840
BFGS:   12 15:48:59     -139.727662         0.201739
BFGS:   13 15:49:00     -139.728050         0.065341
BFGS:   14 15:49:01     -139.728133         0.032619
BFGS:   15 15:49:01     -139.728197         0.031610
BFGS:   16 15:49:02     -139.728436         0.098627
BFGS:   17 15:49:03     -139.728731         0.127119
BFGS:   18 15:49:04     -139.728916         0.072850
BFGS:   19 15:49:05     -139.728954         0.016730
BFGS:   20 15:49:05     -139.728956         0.000959
BFGS:   21 15:49:06     -139.728956         0.000040
BFGS:   22 15:49:07     -139.728956         0.000009
BFGS:   23 15:49:08     -139.728956         0.000002
BFGS:   24 15:49:08     -139.728956         0.000000
Minimization converged after 24 steps.
Maximum force component: 7.085885789111322e-09 eV/Angstrom
Maximum stress component: 1.0705984143203132e-09 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 =  [[7.36638688e-35 5.78024398e-35 4.68342356e-02]
 [0.00000000e+00 1.90790218e-34 5.46834236e-01]
 [0.00000000e+00 1.68886488e-34 9.53165764e-01]
 [0.00000000e+00 0.00000000e+00 4.53165764e-01]
 [3.33333333e-01 6.66666667e-01 7.81246828e-02]
 [6.66666667e-01 3.33333333e-01 5.78124683e-01]
 [6.66666667e-01 3.33333333e-01 9.21875317e-01]
 [3.33333333e-01 6.66666667e-01 4.21875317e-01]
 [3.33333333e-01 6.66666667e-01 1.71789212e-01]
 [6.66666667e-01 3.33333333e-01 6.71789212e-01]
 [6.66666667e-01 3.33333333e-01 8.28210788e-01]
 [3.33333333e-01 6.66666667e-01 3.28210788e-01]
 [3.33333333e-01 6.66666667e-01 7.96775510e-01]
 [6.66666667e-01 3.33333333e-01 2.96775510e-01]
 [6.66666667e-01 3.33333333e-01 2.03224490e-01]
 [3.33333333e-01 6.66666667e-01 7.03224490e-01]]
cellpar =  Cell([[2.566906549836573, 3.394033402264363e-19, 2.289178536208135e-33], [-1.2834532749182865, 2.22300628129914, 4.58178974517047e-33], [1.502807266730145e-32, 4.332136031771719e-32, 16.803102055228212]])
forces =  [[-1.47651308e-31 -1.82671120e-31  5.20249349e-09]
 [-1.68744352e-31  1.34129457e-41  5.20249349e-09]
 [ 2.95302616e-31 -2.19205343e-31 -5.20249349e-09]
 [-1.68744352e-31  2.92273791e-31 -5.20249349e-09]
 [ 1.68744352e-31 -1.46136896e-31 -1.74670373e-09]
 [-9.49186980e-32  3.10540903e-31 -1.74670373e-09]
 [-1.63471091e-31 -9.13355597e-33  1.74670373e-09]
 [ 2.53116528e-31 -1.46136896e-31  1.74670373e-09]
 [ 2.95302616e-31  7.30684478e-32 -2.46854648e-09]
 [-2.74209572e-31  4.74944911e-31 -2.46854648e-09]
 [-2.74209572e-31 -1.09602672e-31  2.46854648e-09]
 [ 4.42953924e-31 -4.74944911e-31  2.46854648e-09]
 [-8.43721760e-31 -1.82686633e-41 -7.08588579e-09]
 [ 6.43337842e-31 -6.02814694e-31 -7.08588579e-09]
 [ 1.34995482e-30 -2.92273791e-31  7.08588579e-09]
 [-3.05849138e-31  6.02814694e-31  7.08588579e-09]]
stress =  [-1.07059841e-09 -1.07059841e-09 -9.31467156e-10  7.03962249e-33
  1.94537750e-39  2.18673279e-25]
energy per atom =  -8.558313542599379
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0