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:
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
==== 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 15:54:13 -221.127727 0.417688
BFGS: 1 15:54:13 -221.154572 0.324079
BFGS: 2 15:54:14 -221.161043 0.319680
BFGS: 3 15:54:14 -221.163459 0.307162
BFGS: 4 15:54:14 -221.173428 0.239765
BFGS: 5 15:54:14 -221.177937 0.195949
BFGS: 6 15:54:15 -221.183212 0.142147
BFGS: 7 15:54:15 -221.189617 0.173580
BFGS: 8 15:54:15 -221.194416 0.123463
BFGS: 9 15:54:16 -221.195693 0.046312
BFGS: 10 15:54:16 -221.195829 0.013712
BFGS: 11 15:54:16 -221.195843 0.002771
BFGS: 12 15:54:17 -221.195843 0.002754
BFGS: 13 15:54:17 -221.195844 0.002661
BFGS: 14 15:54:18 -221.195845 0.002234
BFGS: 15 15:54:18 -221.195846 0.002839
BFGS: 16 15:54:18 -221.195848 0.001868
BFGS: 17 15:54:18 -221.195848 0.000528
BFGS: 18 15:54:18 -221.195848 0.000040
BFGS: 19 15:54:18 -221.195848 0.000003
BFGS: 20 15:54:18 -221.195848 0.000000
BFGS: 21 15:54:18 -221.195848 0.000000
BFGS: 22 15:54:18 -221.195848 0.000000
Minimization converged after 22 steps.
Maximum force component: 7.776096220638946e-09 eV/Angstrom
Maximum stress component: 4.449594501777755e-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 8.33333334e-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([[2.5213443304358045, -1.2124886631434795e-19, 9.865810195940595e-18], [-1.2606721652179018, 2.1835482418452723, -9.862069078505546e-18], [-1.0023962638591798e-16, -7.032400352397297e-17, 30.880035377189362]])
forces = [[-2.06362495e-26 -1.44795072e-26 6.35760494e-09]
[ 2.06365258e-26 1.44798899e-26 -6.35760494e-09]
[-2.06365810e-26 -1.44786459e-26 6.35760494e-09]
[ 2.06363048e-26 1.44795072e-26 -6.35760494e-09]
[-2.06358628e-26 -1.44787416e-26 6.35760494e-09]
[ 2.06363048e-26 1.44795072e-26 -6.35760494e-09]
[-3.03365096e-28 -2.11483925e-28 9.32851019e-11]
[ 3.04525340e-28 2.11196839e-28 -9.32851019e-11]
[-3.03641344e-28 -2.11579620e-28 9.32851019e-11]
[ 3.04359591e-28 2.11292534e-28 -9.32851019e-11]
[-3.03696594e-28 -2.11675316e-28 9.32851019e-11]
[ 3.03945218e-28 2.11627468e-28 -9.32851019e-11]
[-2.52427452e-26 -1.77081561e-26 7.77609622e-09]
[ 2.52427452e-26 1.77083475e-26 -7.77609622e-09]
[-2.52425242e-26 -1.77085389e-26 7.77609622e-09]
[ 2.52425242e-26 1.77085389e-26 -7.77609622e-09]
[-2.52427452e-26 -1.77083475e-26 7.77609622e-09]
[ 2.52426347e-26 1.77083475e-26 -7.77609622e-09]
[ 8.86256852e-27 6.21704461e-27 -2.73039217e-09]
[-8.86240277e-27 -6.21828865e-27 2.73039217e-09]
[ 8.86290002e-27 6.21761879e-27 -2.73039217e-09]
[-8.86312102e-27 -6.21800157e-27 2.73039217e-09]
[ 8.86251327e-27 6.21771448e-27 -2.73039217e-09]
[-8.86267902e-27 -6.21800157e-27 2.73039217e-09]
[ 1.08697374e-26 7.62525972e-27 -3.34841858e-09]
[-1.08687429e-26 -7.62602528e-27 3.34841858e-09]
[ 1.08692954e-26 7.62545111e-27 -3.34841858e-09]
[-1.08689639e-26 -7.62564250e-27 3.34841858e-09]
[ 1.08692954e-26 7.62583389e-27 -3.34841858e-09]
[-1.08690744e-26 -7.62545111e-27 3.34841858e-09]]
stress = [ 4.44959450e-11 4.44959450e-11 -1.91338167e-11 -3.47129832e-27
6.33246305e-27 1.74184497e-26]
energy per atom = -7.373194935708276
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0