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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 15:46:44 -219.391795 0.5993
BFGS: 1 15:46:44 -219.430618 0.3212
BFGS: 2 15:46:44 -219.435542 0.3108
BFGS: 3 15:46:44 -219.440587 0.2953
BFGS: 4 15:46:44 -219.446363 0.2707
BFGS: 5 15:46:44 -219.454893 0.2220
BFGS: 6 15:46:44 -219.463525 0.1789
BFGS: 7 15:46:44 -219.469669 0.1045
BFGS: 8 15:46:44 -219.473620 0.1123
BFGS: 9 15:46:44 -219.476642 0.0868
BFGS: 10 15:46:44 -219.478595 0.0499
BFGS: 11 15:46:44 -219.479260 0.0404
BFGS: 12 15:46:44 -219.479406 0.0406
BFGS: 13 15:46:44 -219.479517 0.0399
BFGS: 14 15:46:44 -219.479789 0.0364
BFGS: 15 15:46:44 -219.480264 0.0431
BFGS: 16 15:46:45 -219.480866 0.0434
BFGS: 17 15:46:45 -219.481223 0.0225
BFGS: 18 15:46:45 -219.481303 0.0045
BFGS: 19 15:46:45 -219.481309 0.0003
BFGS: 20 15:46:45 -219.481309 0.0000
BFGS: 21 15:46:45 -219.481309 0.0000
BFGS: 22 15:46:45 -219.481309 0.0000
BFGS: 23 15:46:45 -219.481309 0.0000
Minimization converged after 23 steps.
Maximum force component: 3.4838911015337248e-09 eV/Angstrom
Maximum stress component: 6.135819545080728e-11 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 5.25000000e-01]
[0.00000000e+00 1.01731947e-16 4.75000000e-01]
[6.66666667e-01 3.33333333e-01 8.58333333e-01]
[6.66666667e-01 3.33333333e-01 8.08333333e-01]
[3.33333333e-01 6.66666667e-01 1.91666667e-01]
[3.33333333e-01 6.66666667e-01 1.41666667e-01]
[7.38768470e-18 0.00000000e+00 6.08333333e-01]
[0.00000000e+00 1.01731947e-16 3.91666667e-01]
[6.66666667e-01 3.33333333e-01 9.41666667e-01]
[6.66666667e-01 3.33333333e-01 7.25000000e-01]
[3.33333333e-01 6.66666667e-01 2.75000000e-01]
[3.33333333e-01 6.66666667e-01 5.83333333e-02]
[1.17652012e-17 0.00000000e+00 6.58333333e-01]
[0.00000000e+00 1.01731947e-16 3.41666667e-01]
[6.66666667e-01 3.33333333e-01 9.91666667e-01]
[6.66666667e-01 3.33333333e-01 6.75000000e-01]
[3.33333333e-01 6.66666667e-01 3.25000000e-01]
[3.33333333e-01 6.66666667e-01 8.33333333e-03]
[0.00000000e+00 0.00000000e+00 8.75000000e-01]
[0.00000000e+00 0.00000000e+00 1.25000000e-01]
[6.66666667e-01 3.33333333e-01 2.08333333e-01]
[6.66666667e-01 3.33333333e-01 4.58333333e-01]
[3.33333333e-01 6.66666667e-01 5.41666667e-01]
[3.33333333e-01 6.66666667e-01 7.91666667e-01]
[0.00000000e+00 0.00000000e+00 9.25000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-02]
[6.66666667e-01 3.33333333e-01 2.58333333e-01]
[6.66666667e-01 3.33333333e-01 4.08333333e-01]
[3.33333333e-01 6.66666667e-01 5.91666667e-01]
[3.33333333e-01 6.66666667e-01 7.41666667e-01]]
cellpar = Cell([[2.5173811121208627, 1.8856134618582712e-19, 1.0956185575146887e-17], [-1.258690556060431, 2.180115994103789, -1.0966576773969606e-17], [-8.620135066394868e-17, -7.843055333046877e-17, 30.83149606449636]])
forces = [[-6.53073807e-27 -5.94050669e-27 2.33547463e-09]
[ 6.53084495e-27 5.94069181e-27 -2.33547463e-09]
[-6.53076910e-27 -5.94051266e-27 2.33547463e-09]
[ 6.53082426e-27 5.94070375e-27 -2.33547463e-09]
[-6.53071394e-27 -5.94051266e-27 2.33547463e-09]
[ 6.53065877e-27 5.94070375e-27 -2.33547463e-09]
[ 1.67836734e-27 1.52688606e-27 -6.00377822e-10]
[-1.67944302e-27 -1.52693383e-27 6.00377822e-10]
[ 1.67915341e-27 1.52664720e-27 -6.00377822e-10]
[-1.67947060e-27 -1.52688606e-27 6.00377822e-10]
[ 1.67905688e-27 1.52669497e-27 -6.00377822e-10]
[-1.67886381e-27 -1.52707715e-27 6.00377822e-10]
[-1.81447925e-27 -1.65209452e-27 6.49297505e-10]
[ 1.81431376e-27 1.65228561e-27 -6.49297505e-10]
[-1.81442409e-27 -1.65209452e-27 6.49297505e-10]
[ 1.81403795e-27 1.65285888e-27 -6.49297505e-10]
[-1.81447235e-27 -1.65209452e-27 6.49297505e-10]
[ 1.81414827e-27 1.65228561e-27 -6.49297505e-10]
[-9.74139008e-27 -8.86209748e-27 3.48389110e-09]
[ 9.74097636e-27 8.86233635e-27 -3.48389110e-09]
[-9.74122459e-27 -8.86209748e-27 3.48389110e-09]
[ 9.74152109e-27 8.86240800e-27 -3.48389110e-09]
[-9.74130561e-27 -8.86199895e-27 3.48389110e-09]
[ 9.74144524e-27 8.86247966e-27 -3.48389110e-09]
[ 4.31127686e-27 3.92319958e-27 -1.54209120e-09]
[-4.31137340e-27 -3.92293683e-27 1.54209120e-09]
[ 4.31134582e-27 3.92322347e-27 -1.54209120e-09]
[-4.31112517e-27 -3.92312792e-27 1.54209120e-09]
[ 4.31129066e-27 3.92322347e-27 -1.54209120e-09]
[-4.31112517e-27 -3.92312792e-27 1.54209120e-09]]
stress = [-6.13581955e-11 -6.13581955e-11 3.31756769e-11 5.17621364e-27
-9.40709237e-27 4.71160297e-26]
energy per atom = -7.316043623505673
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0