element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.94432415 0. 0.87411474]
[0.44078585 0. 0.65359352]
[0.78712673 0. 0.0570746 ]
[0.27294062 0. 0.58566474]]
spacegroup = 12
cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
Step Time Energy fmax
BFGS: 0 16:27:46 -71.348246 0.571573
BFGS: 1 16:27:46 -71.371685 0.410351
BFGS: 2 16:27:46 -71.395514 0.150228
BFGS: 3 16:27:46 -71.399493 0.126778
BFGS: 4 16:27:46 -71.404820 0.085080
BFGS: 5 16:27:46 -71.405804 0.080977
BFGS: 6 16:27:46 -71.406801 0.076023
BFGS: 7 16:27:46 -71.407686 0.069037
BFGS: 8 16:27:46 -71.408403 0.058998
BFGS: 9 16:27:46 -71.408710 0.051349
BFGS: 10 16:27:46 -71.408908 0.044686
BFGS: 11 16:27:46 -71.409163 0.041154
BFGS: 12 16:27:46 -71.409515 0.048696
BFGS: 13 16:27:47 -71.409841 0.040721
BFGS: 14 16:27:47 -71.410009 0.022195
BFGS: 15 16:27:47 -71.410065 0.019633
BFGS: 16 16:27:47 -71.410097 0.019893
BFGS: 17 16:27:47 -71.410143 0.019188
BFGS: 18 16:27:47 -71.410204 0.017318
BFGS: 19 16:27:47 -71.410273 0.017617
BFGS: 20 16:27:47 -71.410334 0.013668
BFGS: 21 16:27:47 -71.410389 0.013525
BFGS: 22 16:27:47 -71.410449 0.017625
BFGS: 23 16:27:47 -71.410507 0.014860
BFGS: 24 16:27:47 -71.410540 0.007976
BFGS: 25 16:27:47 -71.410548 0.003054
BFGS: 26 16:27:47 -71.410549 0.002664
BFGS: 27 16:27:47 -71.410549 0.002541
BFGS: 28 16:27:47 -71.410550 0.002376
BFGS: 29 16:27:47 -71.410551 0.002728
BFGS: 30 16:27:47 -71.410553 0.003318
BFGS: 31 16:27:47 -71.410556 0.003547
BFGS: 32 16:27:47 -71.410558 0.002817
BFGS: 33 16:27:47 -71.410559 0.001251
BFGS: 34 16:27:48 -71.410559 0.000638
BFGS: 35 16:27:48 -71.410560 0.000588
BFGS: 36 16:27:48 -71.410560 0.000553
BFGS: 37 16:27:48 -71.410560 0.000509
BFGS: 38 16:27:48 -71.410560 0.000474
BFGS: 39 16:27:48 -71.410560 0.000685
BFGS: 40 16:27:49 -71.410560 0.000750
BFGS: 41 16:27:49 -71.410560 0.000467
BFGS: 42 16:27:49 -71.410560 0.000123
BFGS: 43 16:27:49 -71.410560 0.000016
BFGS: 44 16:27:49 -71.410560 0.000003
BFGS: 45 16:27:49 -71.410560 0.000001
BFGS: 46 16:27:49 -71.410560 0.000000
BFGS: 47 16:27:49 -71.410560 0.000000
BFGS: 48 16:27:49 -71.410560 0.000000
BFGS: 49 16:27:50 -71.410560 0.000000
BFGS: 50 16:27:50 -71.410560 0.000000
Minimization converged after 50 steps.
Maximum force component: 7.118350631163394e-09 eV/Angstrom
Maximum stress component: 1.1018967223047819e-10 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']
basis = [[9.43995288e-01 2.99240026e-34 8.72571732e-01]
[5.60047120e-02 1.24683344e-35 1.27428268e-01]
[4.43995288e-01 5.00000000e-01 8.72571732e-01]
[5.56004712e-01 5.00000000e-01 1.27428268e-01]
[4.41604419e-01 2.49366688e-35 6.54558901e-01]
[5.58395581e-01 4.98733376e-35 3.45441099e-01]
[9.41604419e-01 5.00000000e-01 6.54558901e-01]
[5.83955810e-02 5.00000000e-01 3.45441099e-01]
[7.86817669e-01 2.21312936e-34 5.97373165e-02]
[2.13182331e-01 9.97466753e-35 9.40262683e-01]
[2.86817669e-01 5.00000000e-01 5.97373165e-02]
[7.13182331e-01 5.00000000e-01 9.40262683e-01]
[2.75333387e-01 0.00000000e+00 5.81397627e-01]
[7.24666613e-01 1.24683344e-35 4.18602373e-01]
[7.75333387e-01 5.00000000e-01 5.81397627e-01]
[2.24666613e-01 5.00000000e-01 4.18602373e-01]]
cellpar = Cell([[13.836622274619222, 3.4505074895395505e-19, -0.037583994123611554], [9.789571213627724e-20, 3.8616423833322084, -5.764844087139605e-19], [0.7374979644446458, -9.235414884426717e-19, 6.307790387666109]])
forces = [[ 6.60103035e-09 1.12927277e-28 3.28301955e-10]
[-6.60103035e-09 -1.12927277e-28 -3.28301955e-10]
[ 6.60103035e-09 1.12927277e-28 3.28301955e-10]
[-6.60103035e-09 -1.12927277e-28 -3.28301955e-10]
[-1.02053390e-09 -1.82966507e-28 1.05794219e-09]
[ 1.02053390e-09 1.82966507e-28 -1.05794219e-09]
[-1.02053390e-09 -1.82966507e-28 1.05794219e-09]
[ 1.02053390e-09 1.82966507e-28 -1.05794219e-09]
[-7.11835063e-09 2.16065803e-28 -2.61716518e-09]
[ 7.11835063e-09 -2.16065803e-28 2.61716518e-09]
[-7.11835063e-09 2.16065803e-28 -2.61716518e-09]
[ 7.11835063e-09 -2.16065803e-28 2.61716518e-09]
[-2.32988792e-09 6.90755174e-28 -5.01009225e-09]
[ 2.32988792e-09 -6.90755174e-28 5.01009225e-09]
[-2.32988792e-09 6.90755174e-28 -5.01009225e-09]
[ 2.32988792e-09 -6.90755174e-28 5.01009225e-09]]
stress = [-4.52665651e-11 5.89390774e-11 -3.12504065e-12 -2.79944697e-30
1.10189672e-10 1.23745168e-30]
energy per atom = -4.4631599928839725
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0