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:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000
==== 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 15:56:15 -313.617062 0.503498
BFGS: 1 15:56:16 -313.642861 0.297883
BFGS: 2 15:56:17 -313.655061 0.308531
BFGS: 3 15:56:18 -313.660045 0.294551
BFGS: 4 15:56:18 -313.664416 0.289055
BFGS: 5 15:56:19 -313.670589 0.266032
BFGS: 6 15:56:20 -313.681849 0.218341
BFGS: 7 15:56:20 -313.692889 0.241289
BFGS: 8 15:56:20 -313.703330 0.190142
BFGS: 9 15:56:21 -313.711412 0.143032
BFGS: 10 15:56:21 -313.714437 0.073619
BFGS: 11 15:56:22 -313.715459 0.060769
BFGS: 12 15:56:22 -313.716947 0.057090
BFGS: 13 15:56:23 -313.718382 0.044570
BFGS: 14 15:56:23 -313.718740 0.022411
BFGS: 15 15:56:24 -313.718820 0.020532
BFGS: 16 15:56:24 -313.718846 0.021061
BFGS: 17 15:56:24 -313.718915 0.021163
BFGS: 18 15:56:25 -313.719042 0.019396
BFGS: 19 15:56:25 -313.719252 0.017846
BFGS: 20 15:56:26 -313.719435 0.012715
BFGS: 21 15:56:27 -313.719503 0.004118
BFGS: 22 15:56:27 -313.719511 0.000493
BFGS: 23 15:56:28 -313.719512 0.000046
BFGS: 24 15:56:29 -313.719512 0.000003
BFGS: 25 15:56:29 -313.719512 0.000000
BFGS: 26 15:56:30 -313.719512 0.000000
BFGS: 27 15:56:30 -313.719512 0.000000
Minimization converged after 27 steps.
Maximum force component: 8.19916075774548e-09 eV/Angstrom
Maximum stress component: 3.434416449635914e-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 = [[1.81012528e-31 3.62025056e-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]
[0.00000000e+00 7.24050112e-31 6.72619048e-01]
[0.00000000e+00 5.43037584e-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]
[0.00000000e+00 0.00000000e+00 7.08333333e-01]
[0.00000000e+00 4.52531320e-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]
[0.00000000e+00 0.00000000e+00 7.67857143e-01]
[0.00000000e+00 2.71518792e-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]
[0.00000000e+00 3.62025056e-31 8.03571429e-01]
[0.00000000e+00 0.00000000e+00 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]
[0.00000000e+00 0.00000000e+00 9.10714286e-01]
[0.00000000e+00 9.05062640e-32 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]
[0.00000000e+00 3.62025056e-31 9.46428571e-01]
[0.00000000e+00 9.05062640e-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([[2.516118973388074, 1.1066691954532066e-18, 9.36211478280605e-17], [-1.258059486694037, 2.1790229498980946, 2.5609524813208074e-16], [1.6117932498747154e-15, 6.018975569163228e-15, 43.142453318540774]])
forces = [[ 3.06318328e-25 1.14389797e-24 8.19916076e-09]
[-3.06319027e-25 -1.14389740e-24 -8.19916076e-09]
[ 3.06318366e-25 1.14389778e-24 8.19916076e-09]
[-3.06318752e-25 -1.14389797e-24 -8.19916076e-09]
[ 3.06318311e-25 1.14389797e-24 8.19916076e-09]
[-3.06319193e-25 -1.14389721e-24 -8.19916076e-09]
[-1.04593517e-26 -3.90606288e-26 -2.79976782e-10]
[ 1.04603165e-26 3.90608675e-26 2.79976782e-10]
[-1.04593241e-26 -3.90604855e-26 -2.79976782e-10]
[ 1.04600960e-26 3.90604855e-26 2.79976782e-10]
[-1.04601511e-26 -3.90607720e-26 -2.79976782e-10]
[ 1.04606473e-26 3.90604855e-26 2.79976782e-10]
[ 1.66359198e-25 6.21246581e-25 4.45293017e-09]
[-1.66359239e-25 -6.21246796e-25 -4.45293017e-09]
[ 1.66359129e-25 6.21246605e-25 4.45293017e-09]
[-1.66358963e-25 -6.21246987e-25 -4.45293017e-09]
[ 1.66360066e-25 6.21246605e-25 4.45293017e-09]
[-1.66359046e-25 -6.21246939e-25 -4.45293017e-09]
[ 2.05061767e-25 7.65769492e-25 5.48883679e-09]
[-2.05062318e-25 -7.65769492e-25 -5.48883679e-09]
[ 2.05061822e-25 7.65769492e-25 5.48883679e-09]
[-2.05062208e-25 -7.65769492e-25 -5.48883679e-09]
[ 2.05062043e-25 7.65769301e-25 5.48883679e-09]
[-2.05062263e-25 -7.65769492e-25 -5.48883679e-09]
[ 1.03620205e-25 3.86949268e-25 2.77355457e-09]
[-1.03620590e-25 -3.86949172e-25 -2.77355457e-09]
[ 1.03620356e-25 3.86949077e-25 2.77355457e-09]
[-1.03620232e-25 -3.86949268e-25 -2.77355457e-09]
[ 1.03620122e-25 3.86949220e-25 2.77355457e-09]
[-1.03620480e-25 -3.86949268e-25 -2.77355457e-09]
[ 1.63138375e-25 6.09213306e-25 4.36668272e-09]
[-1.63138485e-25 -6.09213115e-25 -4.36668272e-09]
[ 1.63138430e-25 6.09213306e-25 4.36668272e-09]
[-1.63138428e-25 -6.09213115e-25 -4.36668272e-09]
[ 1.63138375e-25 6.09213306e-25 4.36668272e-09]
[-1.63138485e-25 -6.09213115e-25 -4.36668272e-09]
[ 1.33752176e-25 4.99468345e-25 3.58006602e-09]
[-1.33751583e-25 -4.99468989e-25 -3.58006602e-09]
[ 1.33751473e-25 4.99468512e-25 3.58006602e-09]
[-1.33751363e-25 -4.99469085e-25 -3.58006602e-09]
[ 1.33751473e-25 4.99468703e-25 3.58006602e-09]
[-1.33751501e-25 -4.99468798e-25 -3.58006602e-09]]
stress = [ 3.43441645e-11 3.43441645e-11 -2.68118716e-11 1.11423594e-25
-1.95120350e-25 -1.99550647e-26]
energy per atom = -7.46951218199648
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0