element(s):
['C']
AFLOW prototype label:
A_hR10_166_5c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.52482583]
[0. 0. 0.60867917]
[0. 0. 0.65836583]
[0. 0. 0.87486231]
[0. 0. 0.92531454]]
spacegroup = 166
cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]]
=========================================
Step Time Energy fmax
BFGS: 0 14:51:43 -249.443532 8.953779
BFGS: 1 14:51:43 -250.805796 8.839222
BFGS: 2 14:51:43 -252.124874 8.758577
BFGS: 3 14:51:44 -253.434205 8.701864
BFGS: 4 14:51:44 -254.735999 8.657198
BFGS: 5 14:51:44 -256.032104 8.648461
BFGS: 6 14:51:44 -257.334968 8.740301
BFGS: 7 14:51:45 -258.676453 9.024249
BFGS: 8 14:51:45 -259.867440 6.086170
BFGS: 9 14:51:45 -260.886274 3.800662
BFGS: 10 14:51:45 -261.710909 1.248913
BFGS: 11 14:51:45 -261.573149 2.295272
BFGS: 12 14:51:46 -261.729014 1.118516
BFGS: 13 14:51:46 -261.676128 2.433303
BFGS: 14 14:51:46 -261.739910 0.116233
BFGS: 15 14:51:46 -261.740270 0.081243
BFGS: 16 14:51:46 -261.740461 0.064076
BFGS: 17 14:51:46 -261.740947 0.071975
BFGS: 18 14:51:47 -261.741561 0.104199
BFGS: 19 14:51:47 -261.742847 0.135837
BFGS: 20 14:51:47 -261.744256 0.107651
BFGS: 21 14:51:47 -261.744991 0.040230
BFGS: 22 14:51:47 -261.745095 0.004757
BFGS: 23 14:51:47 -261.745100 0.001365
BFGS: 24 14:51:48 -261.745100 0.000340
BFGS: 25 14:51:48 -261.745100 0.000027
BFGS: 26 14:51:48 -261.745100 0.000005
BFGS: 27 14:51:48 -261.745100 0.000001
BFGS: 28 14:51:48 -261.745100 0.000000
BFGS: 29 14:51:48 -261.745100 0.000000
BFGS: 30 14:51:49 -261.745100 0.000000
Minimization converged after 30 steps.
Maximum force component: 3.505042064257149e-09 eV/Angstrom
Maximum stress component: 1.336857265790826e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 5.24963585e-01]
[0.00000000e+00 1.01731947e-16 4.75036415e-01]
[6.66666667e-01 3.33333333e-01 8.58296918e-01]
[6.66666667e-01 3.33333333e-01 8.08369748e-01]
[3.33333333e-01 6.66666667e-01 1.91630252e-01]
[3.33333333e-01 6.66666667e-01 1.41703082e-01]
[7.38768470e-18 0.00000000e+00 6.08386940e-01]
[0.00000000e+00 1.01731947e-16 3.91613060e-01]
[6.66666667e-01 3.33333333e-01 9.41720273e-01]
[6.66666667e-01 3.33333333e-01 7.24946393e-01]
[3.33333333e-01 6.66666667e-01 2.75053607e-01]
[3.33333333e-01 6.66666667e-01 5.82797265e-02]
[1.17652012e-17 0.00000000e+00 6.58316458e-01]
[0.00000000e+00 1.01731947e-16 3.41683542e-01]
[6.66666667e-01 3.33333333e-01 9.91649791e-01]
[6.66666667e-01 3.33333333e-01 6.75016876e-01]
[3.33333333e-01 6.66666667e-01 3.24983124e-01]
[3.33333333e-01 6.66666667e-01 8.35020900e-03]
[0.00000000e+00 0.00000000e+00 8.75072910e-01]
[0.00000000e+00 0.00000000e+00 1.24927090e-01]
[6.66666667e-01 3.33333333e-01 2.08406243e-01]
[6.66666667e-01 3.33333333e-01 4.58260424e-01]
[3.33333333e-01 6.66666667e-01 5.41739576e-01]
[3.33333333e-01 6.66666667e-01 7.91593757e-01]
[0.00000000e+00 0.00000000e+00 9.24943255e-01]
[0.00000000e+00 0.00000000e+00 7.50567447e-02]
[6.66666667e-01 3.33333333e-01 2.58276589e-01]
[6.66666667e-01 3.33333333e-01 4.08390078e-01]
[3.33333333e-01 6.66666667e-01 5.91609922e-01]
[3.33333333e-01 6.66666667e-01 7.41723411e-01]]
cellpar = Cell([[2.5659828852702895, 9.693063717998834e-18, -3.479374312515202e-17], [-1.2829914426351443, 2.2222063643201606, 3.495548266071445e-17], [-6.58332508460137e-16, 2.518814776226821e-16, 31.533540880163567]])
forces = [[ 4.07221397e-26 -1.55803200e-26 -1.95056769e-09]
[-4.07223646e-26 1.55810992e-26 1.95056769e-09]
[ 4.07223365e-26 -1.55803200e-26 -1.95056769e-09]
[-4.07224208e-26 1.55810018e-26 1.95056769e-09]
[ 4.07224770e-26 -1.55803200e-26 -1.95056769e-09]
[-4.07222943e-26 1.55809044e-26 1.95056769e-09]
[-3.03864745e-26 1.16262400e-26 1.45551200e-09]
[ 3.03864745e-26 -1.16260452e-26 -1.45551200e-09]
[-3.03866713e-26 1.16260939e-26 1.45551200e-09]
[ 3.03863620e-26 -1.16258504e-26 -1.45551200e-09]
[-3.03866432e-26 1.16259478e-26 1.45551200e-09]
[ 3.03866713e-26 -1.16259478e-26 -1.45551200e-09]
[-1.13342788e-27 4.33440334e-28 5.42632536e-11]
[ 1.13307646e-27 -4.33562071e-28 -5.42632536e-11]
[-1.13337166e-27 4.33537724e-28 5.42632536e-11]
[ 1.13331543e-27 -4.33440334e-28 -5.42632536e-11]
[-1.13359657e-27 4.33440334e-28 5.42632536e-11]
[ 1.13320297e-27 -4.33635113e-28 -5.42632536e-11]
[ 7.31757693e-26 -2.79972397e-26 -3.50504206e-09]
[-7.31760434e-26 2.79976658e-26 3.50504206e-09]
[ 7.31754601e-26 -2.79972397e-26 -3.50504206e-09]
[-7.31756287e-26 2.79977267e-26 3.50504206e-09]
[ 7.31755444e-26 -2.79974832e-26 -3.50504206e-09]
[-7.31756287e-26 2.79975319e-26 3.50504206e-09]
[-2.27220413e-26 8.69335611e-27 1.08836285e-09]
[ 2.27220272e-26 -8.69352654e-27 -1.08836285e-09]
[-2.27217601e-26 8.69316133e-27 1.08836285e-09]
[ 2.27217039e-26 -8.69325872e-27 -1.08836285e-09]
[-2.27220413e-26 8.69325872e-27 1.08836285e-09]
[ 2.27217601e-26 -8.69316133e-27 -1.08836285e-09]]
stress = [ 1.23738775e-10 1.23738775e-10 1.33685727e-10 1.61147292e-25
-2.78260771e-25 -1.81022941e-27]
energy per atom = -8.55009045078787
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0