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_Tersoff_1994_SiC__MO_794973922560_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 14:53:45 -224.090031 0.495908
BFGS: 1 14:53:46 -224.116509 0.365086
BFGS: 2 14:53:46 -224.125727 0.379487
BFGS: 3 14:53:46 -224.129917 0.361647
BFGS: 4 14:53:46 -224.140301 0.321653
BFGS: 5 14:53:46 -224.154946 0.261786
BFGS: 6 14:53:47 -224.165531 0.186685
BFGS: 7 14:53:47 -224.173408 0.124826
BFGS: 8 14:53:47 -224.179681 0.123293
BFGS: 9 14:53:47 -224.185660 0.124988
BFGS: 10 14:53:47 -224.188217 0.085776
BFGS: 11 14:53:47 -224.188646 0.031925
BFGS: 12 14:53:48 -224.188706 0.029981
BFGS: 13 14:53:48 -224.188778 0.027735
BFGS: 14 14:53:48 -224.188959 0.034408
BFGS: 15 14:53:48 -224.189238 0.047042
BFGS: 16 14:53:48 -224.189520 0.038166
BFGS: 17 14:53:48 -224.189637 0.014630
BFGS: 18 14:53:49 -224.189655 0.001871
BFGS: 19 14:53:49 -224.189655 0.000086
BFGS: 20 14:53:49 -224.189655 0.000014
BFGS: 21 14:53:49 -224.189655 0.000000
BFGS: 22 14:53:49 -224.189655 0.000000
BFGS: 23 14:53:49 -224.189655 0.000000
Minimization converged after 23 steps.
Maximum force component: 2.0707307937216824e-09 eV/Angstrom
Maximum stress component: 8.744153627182035e-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 5.25000000e-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([[2.514679093662086, 1.3235228069787514e-18, 1.1811586144224169e-17], [-1.2573395468310427, 2.1777759774769936, -1.183167814645086e-17], [-7.541882835718303e-17, -8.465631723937577e-17, 30.79840322972859]])
forces = [[-4.68322650e-27 -5.25715452e-27 1.91251038e-09]
[ 4.68394285e-27 5.25629554e-27 -1.91251038e-09]
[-4.68306808e-27 -5.25705908e-27 1.91251038e-09]
[ 4.68399795e-27 5.25620010e-27 -1.91251038e-09]
[-4.68333671e-27 -5.25696364e-27 1.91251038e-09]
[ 4.68383264e-27 5.25639098e-27 -1.91251038e-09]
[-3.15476371e-27 -3.54229116e-27 1.28856484e-09]
[ 3.15481882e-27 3.54229116e-27 -1.28856484e-09]
[-3.15459840e-27 -3.54267292e-27 1.28856484e-09]
[ 3.15476371e-27 3.54229116e-27 -1.28856484e-09]
[-3.15432288e-27 -3.54267292e-27 1.28856484e-09]
[ 3.15410247e-27 3.54229116e-27 -1.28856484e-09]
[-4.64176207e-27 -5.21104440e-27 1.89573528e-09]
[ 4.64152788e-27 5.21104440e-27 -1.89573528e-09]
[-4.64126614e-27 -5.21142616e-27 1.89573528e-09]
[ 4.64176207e-27 5.21104440e-27 -1.89573528e-09]
[-4.64143145e-27 -5.21104440e-27 1.89573528e-09]
[ 4.64148655e-27 5.21104440e-27 -1.89573528e-09]
[-5.07023426e-27 -5.69196335e-27 2.07073079e-09]
[ 5.07100571e-27 5.69224968e-27 -2.07073079e-09]
[-5.07034447e-27 -5.69186791e-27 2.07073079e-09]
[ 5.07111592e-27 5.69196335e-27 -2.07073079e-09]
[-5.07073019e-27 -5.69177247e-27 2.07073079e-09]
[ 5.07089551e-27 5.69224968e-27 -2.07073079e-09]
[-1.58663209e-27 -1.78059569e-27 6.47789860e-10]
[ 1.58641168e-27 1.78040480e-27 -6.47789860e-10]
[-1.58696271e-27 -1.78059569e-27 6.47789860e-10]
[ 1.58649864e-27 1.78016619e-27 -6.47789860e-10]
[-1.58685251e-27 -1.78059569e-27 6.47789860e-10]
[ 1.58652188e-27 1.78021392e-27 -6.47789860e-10]]
stress = [-5.17292206e-10 -5.17292206e-10 -8.74415363e-10 -1.24445633e-25
2.11802690e-25 -7.10114308e-26]
energy per atom = -7.472988510456386
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0