element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:20:24 -362.821052 0.272640
BFGS: 1 16:20:24 -362.856126 0.191807
BFGS: 2 16:20:24 -362.902953 0.108693
BFGS: 3 16:20:24 -362.913951 0.108796
BFGS: 4 16:20:24 -362.948567 0.155133
BFGS: 5 16:20:24 -362.969674 0.163260
BFGS: 6 16:20:24 -362.996692 0.157156
BFGS: 7 16:20:24 -363.015626 0.145969
BFGS: 8 16:20:24 -363.031655 0.115566
BFGS: 9 16:20:24 -363.042393 0.104955
BFGS: 10 16:20:25 -363.050093 0.103371
BFGS: 11 16:20:25 -363.055488 0.100086
BFGS: 12 16:20:25 -363.058152 0.096698
BFGS: 13 16:20:25 -363.059344 0.094284
BFGS: 14 16:20:25 -363.060682 0.091100
BFGS: 15 16:20:25 -363.063421 0.083895
BFGS: 16 16:20:25 -363.068852 0.068234
BFGS: 17 16:20:25 -363.076255 0.082633
BFGS: 18 16:20:25 -363.083496 0.072411
BFGS: 19 16:20:25 -363.089386 0.036531
BFGS: 20 16:20:25 -363.090911 0.024586
BFGS: 21 16:20:26 -363.091129 0.015787
BFGS: 22 16:20:26 -363.091186 0.006909
BFGS: 23 16:20:26 -363.091197 0.002455
BFGS: 24 16:20:26 -363.091200 0.000378
BFGS: 25 16:20:26 -363.091200 0.000129
BFGS: 26 16:20:27 -363.091200 0.000032
BFGS: 27 16:20:27 -363.091200 0.000006
BFGS: 28 16:20:27 -363.091200 0.000001
BFGS: 29 16:20:27 -363.091200 0.000000
BFGS: 30 16:20:28 -363.091200 0.000000
Minimization converged after 30 steps.
Maximum force component: 2.5134215044890044e-09 eV/Angstrom
Maximum stress component: 2.4661954952493104e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.54216311e-33 1.54074396e-33 1.54074396e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.08166664e-01 1.08166664e-01 1.08166664e-01]
[8.91833336e-01 8.91833336e-01 1.08166664e-01]
[8.91833336e-01 1.08166664e-01 8.91833336e-01]
[1.08166664e-01 8.91833336e-01 8.91833336e-01]
[6.08166664e-01 6.08166664e-01 6.08166664e-01]
[3.91833336e-01 3.91833336e-01 6.08166664e-01]
[3.91833336e-01 6.08166664e-01 3.91833336e-01]
[6.08166664e-01 3.91833336e-01 3.91833336e-01]
[6.79280480e-02 6.79280480e-02 2.89549671e-01]
[9.32071952e-01 9.32071952e-01 2.89549671e-01]
[9.32071952e-01 6.79280480e-02 7.10450329e-01]
[6.79280480e-02 9.32071952e-01 7.10450329e-01]
[2.89549671e-01 6.79280480e-02 6.79280480e-02]
[2.89549671e-01 9.32071952e-01 9.32071952e-01]
[7.10450329e-01 9.32071952e-01 6.79280480e-02]
[7.10450329e-01 6.79280480e-02 9.32071952e-01]
[6.79280480e-02 2.89549671e-01 6.79280480e-02]
[9.32071952e-01 2.89549671e-01 9.32071952e-01]
[6.79280480e-02 7.10450329e-01 9.32071952e-01]
[9.32071952e-01 7.10450329e-01 6.79280480e-02]
[5.67928048e-01 5.67928048e-01 7.89549671e-01]
[4.32071952e-01 4.32071952e-01 7.89549671e-01]
[4.32071952e-01 5.67928048e-01 2.10450329e-01]
[5.67928048e-01 4.32071952e-01 2.10450329e-01]
[7.89549671e-01 5.67928048e-01 5.67928048e-01]
[7.89549671e-01 4.32071952e-01 4.32071952e-01]
[2.10450329e-01 4.32071952e-01 5.67928048e-01]
[2.10450329e-01 5.67928048e-01 4.32071952e-01]
[5.67928048e-01 7.89549671e-01 5.67928048e-01]
[4.32071952e-01 7.89549671e-01 4.32071952e-01]
[5.67928048e-01 2.10450329e-01 4.32071952e-01]
[4.32071952e-01 2.10450329e-01 5.67928048e-01]
[5.17804085e-01 8.67663309e-01 7.34990140e-01]
[4.82195915e-01 1.32336691e-01 7.34990140e-01]
[4.82195915e-01 8.67663309e-01 2.65009860e-01]
[5.17804085e-01 1.32336691e-01 2.65009860e-01]
[7.34990140e-01 5.17804085e-01 8.67663309e-01]
[7.34990140e-01 4.82195915e-01 1.32336691e-01]
[2.65009860e-01 4.82195915e-01 8.67663309e-01]
[2.65009860e-01 5.17804085e-01 1.32336691e-01]
[8.67663309e-01 7.34990140e-01 5.17804085e-01]
[1.32336691e-01 7.34990140e-01 4.82195915e-01]
[8.67663309e-01 2.65009860e-01 4.82195915e-01]
[1.32336691e-01 2.65009860e-01 5.17804085e-01]
[8.67663309e-01 5.17804085e-01 7.34990140e-01]
[1.32336691e-01 4.82195915e-01 7.34990140e-01]
[8.67663309e-01 4.82195915e-01 2.65009860e-01]
[1.32336691e-01 5.17804085e-01 2.65009860e-01]
[5.17804085e-01 7.34990140e-01 8.67663309e-01]
[4.82195915e-01 7.34990140e-01 1.32336691e-01]
[4.82195915e-01 2.65009860e-01 8.67663309e-01]
[5.17804085e-01 2.65009860e-01 1.32336691e-01]
[7.34990140e-01 8.67663309e-01 5.17804085e-01]
[7.34990140e-01 1.32336691e-01 4.82195915e-01]
[2.65009860e-01 8.67663309e-01 4.82195915e-01]
[2.65009860e-01 1.32336691e-01 5.17804085e-01]
[1.78040848e-02 3.67663309e-01 2.34990140e-01]
[9.82195915e-01 6.32336691e-01 2.34990140e-01]
[9.82195915e-01 3.67663309e-01 7.65009860e-01]
[1.78040848e-02 6.32336691e-01 7.65009860e-01]
[2.34990140e-01 1.78040848e-02 3.67663309e-01]
[2.34990140e-01 9.82195915e-01 6.32336691e-01]
[7.65009860e-01 9.82195915e-01 3.67663309e-01]
[7.65009860e-01 1.78040848e-02 6.32336691e-01]
[3.67663309e-01 2.34990140e-01 1.78040848e-02]
[6.32336691e-01 2.34990140e-01 9.82195915e-01]
[3.67663309e-01 7.65009860e-01 9.82195915e-01]
[6.32336691e-01 7.65009860e-01 1.78040848e-02]
[3.67663309e-01 1.78040848e-02 2.34990140e-01]
[6.32336691e-01 9.82195915e-01 2.34990140e-01]
[3.67663309e-01 9.82195915e-01 7.65009860e-01]
[6.32336691e-01 1.78040848e-02 7.65009860e-01]
[1.78040848e-02 2.34990140e-01 3.67663309e-01]
[9.82195915e-01 2.34990140e-01 6.32336691e-01]
[9.82195915e-01 7.65009860e-01 3.67663309e-01]
[1.78040848e-02 7.65009860e-01 6.32336691e-01]
[2.34990140e-01 3.67663309e-01 1.78040848e-02]
[2.34990140e-01 6.32336691e-01 9.82195915e-01]
[7.65009860e-01 3.67663309e-01 9.82195915e-01]
[7.65009860e-01 6.32336691e-01 1.78040848e-02]]
cellpar = Cell([[12.432339824448368, 3.776737308762193e-32, -9.575414629393932e-34], [9.883123922009717e-33, 12.432339824448368, 1.83736935027222e-18], [-3.5069766787380986e-33, 1.837369350272408e-18, 12.432339824448368]])
forces = [[-1.02160280e-31 -1.02160280e-31 -1.02160280e-31]
[-1.02160280e-31 -1.02160280e-31 -9.57752622e-32]
[ 9.50198983e-10 9.50198983e-10 9.50198983e-10]
[-9.50198983e-10 -9.50198983e-10 9.50198983e-10]
[-9.50198983e-10 9.50198983e-10 -9.50198983e-10]
[ 9.50198983e-10 -9.50198983e-10 -9.50198983e-10]
[ 9.50198983e-10 9.50198983e-10 9.50198983e-10]
[-9.50198983e-10 -9.50198983e-10 9.50198983e-10]
[-9.50198983e-10 9.50198983e-10 -9.50198983e-10]
[ 9.50198983e-10 -9.50198983e-10 -9.50198983e-10]
[-1.71980276e-09 -1.71980276e-09 -2.27132354e-09]
[ 1.71980276e-09 1.71980276e-09 -2.27132354e-09]
[ 1.71980276e-09 -1.71980276e-09 2.27132354e-09]
[-1.71980276e-09 1.71980276e-09 2.27132354e-09]
[-2.27132354e-09 -1.71980276e-09 -1.71980276e-09]
[-2.27132354e-09 1.71980276e-09 1.71980276e-09]
[ 2.27132354e-09 1.71980276e-09 -1.71980276e-09]
[ 2.27132354e-09 -1.71980276e-09 1.71980276e-09]
[-1.71980276e-09 -2.27132354e-09 -1.71980276e-09]
[ 1.71980276e-09 -2.27132354e-09 1.71980276e-09]
[-1.71980276e-09 2.27132354e-09 1.71980276e-09]
[ 1.71980276e-09 2.27132354e-09 -1.71980276e-09]
[-1.71980276e-09 -1.71980276e-09 -2.27132354e-09]
[ 1.71980276e-09 1.71980276e-09 -2.27132354e-09]
[ 1.71980276e-09 -1.71980276e-09 2.27132354e-09]
[-1.71980276e-09 1.71980276e-09 2.27132354e-09]
[-2.27132354e-09 -1.71980276e-09 -1.71980276e-09]
[-2.27132354e-09 1.71980276e-09 1.71980276e-09]
[ 2.27132354e-09 1.71980276e-09 -1.71980276e-09]
[ 2.27132354e-09 -1.71980276e-09 1.71980276e-09]
[-1.71980276e-09 -2.27132354e-09 -1.71980276e-09]
[ 1.71980276e-09 -2.27132354e-09 1.71980276e-09]
[-1.71980276e-09 2.27132354e-09 1.71980276e-09]
[ 1.71980276e-09 2.27132354e-09 -1.71980276e-09]
[-5.44355129e-10 2.51342150e-09 7.45271266e-10]
[ 5.44355129e-10 -2.51342150e-09 7.45271266e-10]
[ 5.44355129e-10 2.51342150e-09 -7.45271266e-10]
[-5.44355129e-10 -2.51342150e-09 -7.45271266e-10]
[ 7.45271266e-10 -5.44355129e-10 2.51342150e-09]
[ 7.45271266e-10 5.44355129e-10 -2.51342150e-09]
[-7.45271266e-10 5.44355129e-10 2.51342150e-09]
[-7.45271266e-10 -5.44355129e-10 -2.51342150e-09]
[ 2.51342150e-09 7.45271266e-10 -5.44355129e-10]
[-2.51342150e-09 7.45271266e-10 5.44355129e-10]
[ 2.51342150e-09 -7.45271266e-10 5.44355129e-10]
[-2.51342150e-09 -7.45271266e-10 -5.44355129e-10]
[ 2.51342150e-09 -5.44355129e-10 7.45271266e-10]
[-2.51342150e-09 5.44355129e-10 7.45271266e-10]
[ 2.51342150e-09 5.44355129e-10 -7.45271266e-10]
[-2.51342150e-09 -5.44355129e-10 -7.45271266e-10]
[-5.44355129e-10 7.45271266e-10 2.51342150e-09]
[ 5.44355129e-10 7.45271266e-10 -2.51342150e-09]
[ 5.44355129e-10 -7.45271266e-10 2.51342150e-09]
[-5.44355129e-10 -7.45271266e-10 -2.51342150e-09]
[ 7.45271266e-10 2.51342150e-09 -5.44355129e-10]
[ 7.45271266e-10 -2.51342150e-09 5.44355129e-10]
[-7.45271266e-10 2.51342150e-09 5.44355129e-10]
[-7.45271266e-10 -2.51342150e-09 -5.44355129e-10]
[-5.44355129e-10 2.51342150e-09 7.45271266e-10]
[ 5.44355129e-10 -2.51342150e-09 7.45271266e-10]
[ 5.44355129e-10 2.51342150e-09 -7.45271266e-10]
[-5.44355129e-10 -2.51342150e-09 -7.45271266e-10]
[ 7.45271266e-10 -5.44355129e-10 2.51342150e-09]
[ 7.45271266e-10 5.44355129e-10 -2.51342150e-09]
[-7.45271266e-10 5.44355129e-10 2.51342150e-09]
[-7.45271266e-10 -5.44355129e-10 -2.51342150e-09]
[ 2.51342150e-09 7.45271266e-10 -5.44355129e-10]
[-2.51342150e-09 7.45271266e-10 5.44355129e-10]
[ 2.51342150e-09 -7.45271266e-10 5.44355129e-10]
[-2.51342150e-09 -7.45271266e-10 -5.44355129e-10]
[ 2.51342150e-09 -5.44355129e-10 7.45271266e-10]
[-2.51342150e-09 5.44355129e-10 7.45271266e-10]
[ 2.51342150e-09 5.44355129e-10 -7.45271266e-10]
[-2.51342150e-09 -5.44355129e-10 -7.45271266e-10]
[-5.44355129e-10 7.45271266e-10 2.51342150e-09]
[ 5.44355129e-10 7.45271266e-10 -2.51342150e-09]
[ 5.44355129e-10 -7.45271266e-10 2.51342150e-09]
[-5.44355129e-10 -7.45271266e-10 -2.51342150e-09]
[ 7.45271266e-10 2.51342150e-09 -5.44355129e-10]
[ 7.45271266e-10 -2.51342150e-09 5.44355129e-10]
[-7.45271266e-10 2.51342150e-09 5.44355129e-10]
[-7.45271266e-10 -2.51342150e-09 -5.44355129e-10]]
stress = [ 2.46619550e-11 2.46619550e-11 2.46619550e-11 5.18840711e-28
2.50126343e-61 -1.20985431e-60]
energy per atom = -4.427941467703687
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0