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_Tersoff_1988_C__MO_579868029681_004
==== 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 14:58:08 -309.493703 0.398899
BFGS: 1 14:58:08 -309.519890 0.256616
BFGS: 2 14:58:08 -309.530279 0.251670
BFGS: 3 14:58:08 -309.532320 0.246145
BFGS: 4 14:58:08 -309.535485 0.231245
BFGS: 5 14:58:08 -309.538273 0.212913
BFGS: 6 14:58:08 -309.545101 0.167938
BFGS: 7 14:58:08 -309.550940 0.157095
BFGS: 8 14:58:08 -309.555497 0.078089
BFGS: 9 14:58:08 -309.557319 0.053649
BFGS: 10 14:58:08 -309.558956 0.057818
BFGS: 11 14:58:08 -309.560455 0.057206
BFGS: 12 14:58:08 -309.561392 0.036828
BFGS: 13 14:58:08 -309.561583 0.008212
BFGS: 14 14:58:08 -309.561596 0.001817
BFGS: 15 14:58:08 -309.561596 0.000826
BFGS: 16 14:58:08 -309.561597 0.000540
BFGS: 17 14:58:08 -309.561597 0.000528
BFGS: 18 14:58:08 -309.561597 0.000637
BFGS: 19 14:58:08 -309.561597 0.000748
BFGS: 20 14:58:08 -309.561597 0.000400
BFGS: 21 14:58:08 -309.561597 0.000097
BFGS: 22 14:58:08 -309.561597 0.000014
BFGS: 23 14:58:08 -309.561597 0.000006
BFGS: 24 14:58:09 -309.561597 0.000000
BFGS: 25 14:58:09 -309.561597 0.000000
Minimization converged after 25 steps.
Maximum force component: 1.528757019427295e-09 eV/Angstrom
Maximum stress component: 8.851615228510783e-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 = [[4.06620201e-31 7.79019012e-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]
[4.77386166e-31 9.59661102e-31 6.72619048e-01]
[0.00000000e+00 4.62895355e-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]
[4.73078192e-31 1.00482162e-30 7.08333333e-01]
[0.00000000e+00 3.89509506e-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]
[5.05084996e-31 1.11772293e-30 7.67857143e-01]
[0.00000000e+00 2.99188461e-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]
[5.75972160e-31 1.11772293e-30 8.03571429e-01]
[0.00000000e+00 2.59673004e-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]
[6.94694030e-31 1.32094528e-30 9.10714286e-01]
[0.00000000e+00 1.29836502e-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]
[6.80784016e-31 1.33223541e-30 9.46428571e-01]
[0.00000000e+00 7.69140148e-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([[2.521278715198877, -5.884215820653097e-21, 3.750957586512276e-18], [-1.2606393575994386, 2.183491417383218, 9.147045260361567e-18], [6.441988446904242e-17, 2.1855689281562284e-16, 43.23092446107066]])
forces = [[-1.14759329e-27 -3.89681356e-27 -7.70720626e-10]
[ 1.14775903e-27 3.89695710e-27 7.70720626e-10]
[-1.14742754e-27 -3.89690926e-27 -7.70720626e-10]
[ 1.14759329e-27 3.89681356e-27 7.70720626e-10]
[-1.14759329e-27 -3.89681356e-27 -7.70720626e-10]
[ 1.14775903e-27 3.89690926e-27 7.70720626e-10]
[-2.27794281e-27 -7.72854419e-27 -1.52875702e-09]
[ 2.27816381e-27 7.72873558e-27 1.52875702e-09]
[-2.27849530e-27 -7.72854419e-27 -1.52875702e-09]
[ 2.27772182e-27 7.72892697e-27 1.52875702e-09]
[-2.27812237e-27 -7.72873558e-27 -1.52875702e-09]
[ 2.27849530e-27 7.72854419e-27 1.52875702e-09]
[ 2.53710820e-28 8.60196664e-28 1.70186217e-10]
[-2.54235679e-28 -8.60100971e-28 -1.70186217e-10]
[ 2.54042310e-28 8.60005278e-28 1.70186217e-10]
[-2.53876565e-28 -8.60292357e-28 -1.70186217e-10]
[ 2.53717726e-28 8.60196664e-28 1.70186217e-10]
[-2.54266756e-28 -8.60005278e-28 -1.70186217e-10]
[-1.99528969e-27 -6.77119596e-27 -1.33925942e-09]
[ 1.99545543e-27 6.77052611e-27 1.33925942e-09]
[-1.99534494e-27 -6.77110027e-27 -1.33925942e-09]
[ 1.99556593e-27 6.77071750e-27 1.33925942e-09]
[-1.99595267e-27 -6.77043042e-27 -1.33925942e-09]
[ 1.99584217e-27 6.77062181e-27 1.33925942e-09]
[-3.20710018e-28 -1.08924609e-27 -2.15416870e-10]
[ 3.20723830e-28 1.08934178e-27 2.15416870e-10]
[-3.20792891e-28 -1.08915040e-27 -2.15416870e-10]
[ 3.20502837e-28 1.08924609e-27 2.15416870e-10]
[-3.20544273e-28 -1.08931786e-27 -2.15416870e-10]
[ 3.20613334e-28 1.08924609e-27 2.15416870e-10]
[-1.74099379e-27 -5.90956480e-27 -1.16890302e-09]
[ 1.74198826e-27 5.90937342e-27 1.16890302e-09]
[-1.74138053e-27 -5.90946911e-27 -1.16890302e-09]
[ 1.74220926e-27 5.90937342e-27 1.16890302e-09]
[-1.74143578e-27 -5.90956480e-27 -1.16890302e-09]
[ 1.74196064e-27 5.90942127e-27 1.16890302e-09]
[-4.93403749e-28 -1.67326554e-27 -3.30965301e-10]
[ 4.93238005e-28 1.67331339e-27 3.30965301e-10]
[-4.93293253e-28 -1.67321770e-27 -3.30965301e-10]
[ 4.92851267e-28 1.67340908e-27 3.30965301e-10]
[-4.93182756e-28 -1.67340908e-27 -3.30965301e-10]
[ 4.92920327e-28 1.67348085e-27 3.30965301e-10]]
stress = [-8.17213147e-11 -8.17213147e-11 -8.85161523e-11 1.56872946e-26
-2.54281922e-26 1.13527250e-26]
energy per atom = -7.370514209744385
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0