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 16:51:09     -133.166044         8.914425
BFGS:    1 16:51:09     -134.495388         8.768481
BFGS:    2 16:51:09     -135.799701         8.667946
BFGS:    3 16:51:10     -137.093922         8.706125
BFGS:    4 16:51:10     -138.414912         8.243674
BFGS:    5 16:51:10     -139.420406         5.167191
BFGS:    6 16:51:10     -139.475163         2.578785
BFGS:    7 16:51:10     -139.545183         2.936504
BFGS:    8 16:51:10     -139.451637         5.376651
BFGS:    9 16:51:10     -139.689263         1.673604
BFGS:   10 16:51:11     -139.711411         1.427586
BFGS:   11 16:51:11     -139.714980         1.094840
BFGS:   12 16:51:11     -139.727662         0.201739
BFGS:   13 16:51:11     -139.728050         0.065341
BFGS:   14 16:51:11     -139.728133         0.032619
BFGS:   15 16:51:11     -139.728197         0.031610
BFGS:   16 16:51:11     -139.728436         0.098627
BFGS:   17 16:51:12     -139.728731         0.127119
BFGS:   18 16:51:12     -139.728916         0.072850
BFGS:   19 16:51:12     -139.728954         0.016730
BFGS:   20 16:51:12     -139.728956         0.000959
BFGS:   21 16:51:12     -139.728956         0.000040
BFGS:   22 16:51:12     -139.728956         0.000009
BFGS:   23 16:51:12     -139.728956         0.000002
BFGS:   24 16:51:12     -139.728956         0.000000
Minimization converged after 24 steps.
Maximum force component: 7.085662551001794e-09 eV/Angstrom
Maximum stress component: 1.0705452375132433e-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 =  [[0.00000000e+00 1.47046216e-34 4.68342356e-02]
 [1.64016727e-34 0.00000000e+00 5.46834236e-01]
 [6.95047769e-35 0.00000000e+00 9.53165764e-01]
 [5.05715501e-36 1.88518024e-34 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([[2.566906549836575, -4.90893724480177e-20, 2.882469282782649e-34], [-1.2834532749182874, 2.22300628129914, 5.763136505746045e-34], [1.888529075824421e-33, 5.460559047162483e-33, 16.803102055228205]])
forces =  [[ 8.43721760e-32  1.69079947e-42  5.20288782e-09]
 [-2.10930440e-31  7.30684478e-32  5.20288782e-09]
 [-4.21860880e-31  1.46136896e-31 -5.20288782e-09]
 [ 1.68744352e-31 -1.69079948e-42 -5.20288782e-09]
 [-1.96259781e-43  1.46136896e-31 -1.74625420e-09]
 [ 8.43721760e-31 -2.92273791e-31 -1.74625420e-09]
 [ 5.90605232e-31 -4.38410687e-31  1.74625420e-09]
 [-5.90605232e-31  4.38410687e-31  1.74625420e-09]
 [-3.37488704e-31  2.92273791e-31 -2.46875640e-09]
 [ 2.74209572e-31 -1.82671120e-31 -2.46875640e-09]
 [ 1.68744352e-31  8.02279842e-43  2.46875640e-09]
 [-2.74209572e-31  1.82671120e-31  2.46875640e-09]
 [ 8.43721760e-32 -2.92273791e-31 -7.08566255e-09]
 [-2.37955903e-31 -1.72395869e-31 -7.08566255e-09]
 [-4.21860880e-32  2.19205343e-31  7.08566255e-09]
 [ 2.37296745e-31  1.73537564e-31  7.08566255e-09]]
stress =  [-1.07054524e-09 -1.07054524e-09 -9.31414114e-10 -3.51980773e-33
 -6.09648681e-33 -5.09822819e-25]
energy per atom =  -8.558313542599382
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0