element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP16_186_a3b_a3b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02]
[3.3333333e-01 6.6666667e-01 3.4410353e-01]
[3.3333333e-01 6.6666667e-01 7.1875375e-01]
[3.3333333e-01 6.6666667e-01 9.6888551e-01]
[0.0000000e+00 0.0000000e+00 8.6112634e-05]
[3.3333333e-01 6.6666667e-01 6.2501023e-01]
[3.3333333e-01 6.6666667e-01 2.5009154e-01]
[3.3333333e-01 6.6666667e-01 8.7515347e-01]]
spacegroup = 186
cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]]
=========================================
Step Time Energy fmax
BFGS: 0 12:42:27 -101.404526 0.247168
BFGS: 1 12:42:27 -101.407331 0.220471
BFGS: 2 12:42:27 -101.411311 0.172039
BFGS: 3 12:42:27 -101.415207 0.205798
BFGS: 4 12:42:27 -101.421473 0.256837
BFGS: 5 12:42:27 -101.425152 0.166187
BFGS: 6 12:42:27 -101.426364 0.050161
BFGS: 7 12:42:27 -101.426583 0.031599
BFGS: 8 12:42:28 -101.426675 0.025593
BFGS: 9 12:42:28 -101.426741 0.014989
BFGS: 10 12:42:28 -101.426764 0.006583
BFGS: 11 12:42:28 -101.426768 0.005431
BFGS: 12 12:42:28 -101.426770 0.005089
BFGS: 13 12:42:28 -101.426772 0.004466
BFGS: 14 12:42:28 -101.426777 0.006024
BFGS: 15 12:42:28 -101.426782 0.005598
BFGS: 16 12:42:28 -101.426784 0.002539
BFGS: 17 12:42:28 -101.426784 0.000432
BFGS: 18 12:42:28 -101.426784 0.000039
BFGS: 19 12:42:28 -101.426784 0.000012
BFGS: 20 12:42:28 -101.426784 0.000008
BFGS: 21 12:42:28 -101.426784 0.000004
BFGS: 22 12:42:28 -101.426784 0.000003
BFGS: 23 12:42:28 -101.426784 0.000002
BFGS: 24 12:42:28 -101.426784 0.000001
BFGS: 25 12:42:28 -101.426784 0.000000
BFGS: 26 12:42:28 -101.426784 0.000000
BFGS: 27 12:42:28 -101.426784 0.000000
BFGS: 28 12:42:28 -101.426784 0.000000
BFGS: 29 12:42:28 -101.426784 0.000000
Minimization converged after 29 steps.
Maximum force component: 6.398942958840693e-09 eV/Angstrom
Maximum stress component: 8.724631070345343e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 9.38749997e-02]
[0.00000000e+00 1.84042763e-35 5.93875000e-01]
[3.33333333e-01 6.66666667e-01 3.43875000e-01]
[6.66666667e-01 3.33333333e-01 8.43875000e-01]
[3.33333333e-01 6.66666667e-01 7.18875000e-01]
[6.66666667e-01 3.33333333e-01 2.18875000e-01]
[3.33333333e-01 6.66666667e-01 9.68875000e-01]
[6.66666667e-01 3.33333333e-01 4.68875000e-01]
[3.33264798e-38 0.00000000e+00 1.24999695e-04]
[0.00000000e+00 5.99590606e-37 5.00125000e-01]
[3.33333333e-01 6.66666667e-01 6.25125000e-01]
[6.66666667e-01 3.33333333e-01 1.25125000e-01]
[3.33333333e-01 6.66666667e-01 2.50125000e-01]
[6.66666667e-01 3.33333333e-01 7.50125000e-01]
[3.33333333e-01 6.66666667e-01 8.75125000e-01]
[6.66666667e-01 3.33333333e-01 3.75125000e-01]]
cellpar = Cell([[3.0825103849441686, 1.7169256115920885e-18, -4.336179072644087e-35], [-1.5412551924720843, 2.6695323007910012, -8.686661049547317e-35], [-2.8364257837428095e-34, -8.195973096819118e-34, 20.13487351905396]])
forces = [[-4.36941050e-31 -1.20649929e-31 -1.73608788e-09]
[ 6.07917983e-31 -1.05294483e-30 -1.73608788e-09]
[ 4.43273529e-32 -7.67772275e-32 -3.34429592e-09]
[ 3.79948739e-32 -6.58090521e-32 -3.34429592e-09]
[ 9.62536807e-31 -2.63236208e-31 6.01124817e-10]
[-1.77309412e-31 3.07108910e-31 6.01124817e-10]
[ 6.07917983e-31 3.50981611e-31 -3.46221427e-10]
[ 4.85932123e-45 3.50981611e-31 -3.46221427e-10]
[ 1.01319664e-30 -3.50981611e-31 6.38082005e-09]
[-1.06385647e-30 6.14217820e-31 6.38082005e-09]
[ 1.41847529e-30 -1.05294483e-30 -4.27970456e-09]
[-1.73509924e-30 1.77684441e-30 -4.27970456e-09]
[ 3.92613697e-31 -6.80026872e-31 6.39894296e-09]
[-8.41428146e-31 5.34698548e-32 6.39894296e-09]
[ 4.93933361e-31 -1.53554455e-31 -3.67458003e-09]
[-9.11876975e-31 1.75490806e-31 -3.67458003e-09]]
stress = [8.72463107e-11 8.72463107e-11 2.30828261e-11 2.44604869e-33
4.23668061e-33 3.88760188e-27]
energy per atom = -6.339174030322801
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0