element(s):
['C']
AFLOW prototype label:
A_hR14_166_7c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.51778493]
[0. 0. 0.672604 ]
[0. 0. 0.70814845]
[0. 0. 0.76813059]
[0. 0. 0.80367798]
[0. 0. 0.91047725]
[0. 0. 0.94657679]]
spacegroup = 166
cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]]
=========================================
Step Time Energy fmax
BFGS: 0 15:56:18 -309.604788 0.422095
BFGS: 1 15:56:18 -309.631969 0.258691
BFGS: 2 15:56:19 -309.642344 0.255862
BFGS: 3 15:56:19 -309.644561 0.249120
BFGS: 4 15:56:19 -309.647535 0.236049
BFGS: 5 15:56:19 -309.650247 0.217289
BFGS: 6 15:56:19 -309.657271 0.170600
BFGS: 7 15:56:19 -309.663303 0.172376
BFGS: 8 15:56:19 -309.667857 0.073243
BFGS: 9 15:56:19 -309.669675 0.053423
BFGS: 10 15:56:20 -309.671424 0.054627
BFGS: 11 15:56:20 -309.673059 0.060866
BFGS: 12 15:56:20 -309.674009 0.038444
BFGS: 13 15:56:21 -309.674172 0.007291
BFGS: 14 15:56:21 -309.674181 0.002543
BFGS: 15 15:56:22 -309.674182 0.002462
BFGS: 16 15:56:22 -309.674182 0.002403
BFGS: 17 15:56:23 -309.674183 0.002067
BFGS: 18 15:56:23 -309.674185 0.001711
BFGS: 19 15:56:23 -309.674187 0.001291
BFGS: 20 15:56:24 -309.674187 0.000441
BFGS: 21 15:56:24 -309.674187 0.000053
BFGS: 22 15:56:24 -309.674187 0.000004
BFGS: 23 15:56:25 -309.674187 0.000001
BFGS: 24 15:56:26 -309.674187 0.000000
BFGS: 25 15:56:26 -309.674187 0.000000
BFGS: 26 15:56:27 -309.674187 0.000000
Minimization converged after 26 steps.
Maximum force component: 2.7611492074234673e-09 eV/Angstrom
Maximum stress component: 2.5179955048746067e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[3.55629859e-31 7.11259718e-31 5.17857143e-01]
[0.00000000e+00 1.01663372e-16 4.82142857e-01]
[6.66666667e-01 3.33333333e-01 8.51190476e-01]
[6.66666667e-01 3.33333333e-01 8.15476190e-01]
[3.33333333e-01 6.66666667e-01 1.84523810e-01]
[3.33333333e-01 6.66666667e-01 1.48809524e-01]
[4.31282625e-31 8.91897107e-31 6.72619048e-01]
[0.00000000e+00 4.23368880e-31 3.27380952e-01]
[6.66666667e-01 3.33333333e-01 5.95238095e-03]
[6.66666667e-01 3.33333333e-01 6.60714286e-01]
[3.33333333e-01 6.66666667e-01 3.39285714e-01]
[3.33333333e-01 6.66666667e-01 9.94047619e-01]
[4.89595349e-31 9.59636128e-31 7.08333333e-01]
[0.00000000e+00 3.92321829e-31 2.91666667e-01]
[6.66666667e-01 3.33333333e-01 4.16666667e-02]
[6.66666667e-01 3.33333333e-01 6.25000000e-01]
[3.33333333e-01 6.66666667e-01 3.75000000e-01]
[3.33333333e-01 6.66666667e-01 9.58333333e-01]
[5.40399615e-31 1.06124466e-30 7.67857143e-01]
[0.00000000e+00 3.16115430e-31 2.32142857e-01]
[6.66666667e-01 3.33333333e-01 1.01190476e-01]
[6.66666667e-01 3.33333333e-01 5.65476190e-01]
[3.33333333e-01 6.66666667e-01 4.34523810e-01]
[3.33333333e-01 6.66666667e-01 8.98809524e-01]
[4.96577325e-31 1.02737515e-30 8.03571429e-01]
[0.00000000e+00 2.54021328e-31 1.96428571e-01]
[6.66666667e-01 3.33333333e-01 1.36904762e-01]
[6.66666667e-01 3.33333333e-01 5.29761905e-01]
[3.33333333e-01 6.66666667e-01 4.70238095e-01]
[3.33333333e-01 6.66666667e-01 8.63095238e-01]
[6.07206866e-31 1.21930237e-30 9.10714286e-01]
[0.00000000e+00 1.27010664e-31 8.92857143e-02]
[6.66666667e-01 3.33333333e-01 2.44047619e-01]
[6.66666667e-01 3.33333333e-01 4.22619048e-01]
[3.33333333e-01 6.66666667e-01 5.77380952e-01]
[3.33333333e-01 6.66666667e-01 7.55952381e-01]
[6.01386453e-31 1.24188205e-30 9.46428571e-01]
[0.00000000e+00 7.62063984e-32 5.35714286e-02]
[6.66666667e-01 3.33333333e-01 2.79761905e-01]
[6.66666667e-01 3.33333333e-01 3.86904762e-01]
[3.33333333e-01 6.66666667e-01 6.13095238e-01]
[3.33333333e-01 6.66666667e-01 7.20238095e-01]]
cellpar = Cell([[2.52134433044005, 6.995505407608015e-20, 3.15127791454589e-18], [-1.260672165220025, 2.18354824184895, 7.759211838326396e-18], [5.413406741689795e-17, 1.8513528029709562e-16, 43.23204952779673]])
forces = [[ 4.23887058e-29 1.51778831e-28 3.52640139e-11]
[-4.30517025e-29 -1.51778831e-28 -3.52640139e-11]
[ 4.26511420e-29 1.51683136e-28 3.52640139e-11]
[-4.25268301e-29 -1.51970222e-28 -3.52640139e-11]
[ 4.31069522e-29 1.51874526e-28 3.52640139e-11]
[-4.31345771e-29 -1.51587440e-28 -3.52640139e-11]
[ 3.45768909e-27 1.18240008e-26 2.76114921e-09]
[-3.45826921e-27 -1.18238573e-26 -2.76114921e-09]
[ 3.45804821e-27 1.18240487e-26 2.76114921e-09]
[-3.45791009e-27 -1.18240008e-26 -2.76114921e-09]
[ 3.45799296e-27 1.18238573e-26 2.76114921e-09]
[-3.45788246e-27 -1.18240487e-26 -2.76114921e-09]
[-1.83418314e-28 -6.28278195e-28 -1.46701836e-10]
[ 1.83641039e-28 6.28134652e-28 1.46701836e-10]
[-1.83641039e-28 -6.28134652e-28 -1.46701836e-10]
[ 1.83613415e-28 6.28038957e-28 1.46701836e-10]
[-1.83420041e-28 -6.28230348e-28 -1.46701836e-10]
[ 1.83834414e-28 6.28086805e-28 1.46701836e-10]
[ 1.76938457e-27 6.05213319e-27 1.41329226e-09]
[-1.76963320e-27 -6.05222888e-27 -1.41329226e-09]
[ 1.77013044e-27 6.05184610e-27 1.41329226e-09]
[-1.77068294e-27 -6.05165471e-27 -1.41329226e-09]
[ 1.76961938e-27 6.05203749e-27 1.41329226e-09]
[-1.76968845e-27 -6.05225281e-27 -1.41329226e-09]
[-1.29265115e-28 -4.40802343e-28 -1.02956745e-10]
[ 1.29140803e-28 4.40898039e-28 1.02956745e-10]
[-1.29251303e-28 -4.40706648e-28 -1.02956745e-10]
[ 1.29140803e-28 4.40898039e-28 1.02956745e-10]
[-1.29251303e-28 -4.40706648e-28 -1.02956745e-10]
[ 1.29196916e-28 4.40802343e-28 1.02956745e-10]
[ 1.66121940e-27 5.68056327e-27 1.32649122e-09]
[-1.66144040e-27 -5.68013265e-27 -1.32649122e-09]
[ 1.66116415e-27 5.68061112e-27 1.32649122e-09]
[-1.66152328e-27 -5.68013265e-27 -1.32649122e-09]
[ 1.66144040e-27 5.68051543e-27 1.32649122e-09]
[-1.66117797e-27 -5.68022834e-27 -1.32649122e-09]
[ 1.18514995e-27 4.05612176e-27 9.47102276e-10]
[-1.18513614e-27 -4.05602606e-27 -9.47102276e-10]
[ 1.18527427e-27 4.05621745e-27 9.47102276e-10]
[-1.18519139e-27 -4.05602606e-27 -9.47102276e-10]
[ 1.18530189e-27 4.05621745e-27 9.47102276e-10]
[-1.18518966e-27 -4.05640884e-27 -9.47102276e-10]]
stress = [ 2.51799550e-11 2.51799550e-11 -4.21699535e-12 5.03730955e-28
-1.05430066e-27 4.37187197e-28]
energy per atom = -7.373194935708288
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0