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_Tersoff_1988T3_Si__MO_186459956893_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 15:26:56 -71.916485 0.502155
BFGS: 1 15:26:56 -71.939562 0.309234
BFGS: 2 15:26:56 -71.956493 0.124708
BFGS: 3 15:26:56 -71.958259 0.123253
BFGS: 4 15:26:56 -71.963236 0.104533
BFGS: 5 15:26:56 -71.964282 0.096803
BFGS: 6 15:26:56 -71.965766 0.081752
BFGS: 7 15:26:56 -71.966983 0.066203
BFGS: 8 15:26:56 -71.968237 0.061946
BFGS: 9 15:26:56 -71.969128 0.050419
BFGS: 10 15:26:56 -71.970020 0.051055
BFGS: 11 15:26:56 -71.970878 0.059583
BFGS: 12 15:26:56 -71.971551 0.054913
BFGS: 13 15:26:56 -71.971970 0.051994
BFGS: 14 15:26:56 -71.972265 0.047879
BFGS: 15 15:26:56 -71.972509 0.043238
BFGS: 16 15:26:56 -71.972694 0.038791
BFGS: 17 15:26:56 -71.972818 0.034953
BFGS: 18 15:26:56 -71.972916 0.030993
BFGS: 19 15:26:56 -71.973023 0.025470
BFGS: 20 15:26:56 -71.973149 0.031646
BFGS: 21 15:26:56 -71.973271 0.028913
BFGS: 22 15:26:56 -71.973350 0.015567
BFGS: 23 15:26:56 -71.973384 0.009234
BFGS: 24 15:26:56 -71.973398 0.006346
BFGS: 25 15:26:56 -71.973408 0.005818
BFGS: 26 15:26:56 -71.973416 0.005491
BFGS: 27 15:26:56 -71.973420 0.005000
BFGS: 28 15:26:56 -71.973422 0.004643
BFGS: 29 15:26:56 -71.973423 0.004359
BFGS: 30 15:26:56 -71.973427 0.004985
BFGS: 31 15:26:56 -71.973434 0.007216
BFGS: 32 15:26:56 -71.973444 0.007998
BFGS: 33 15:26:56 -71.973453 0.005580
BFGS: 34 15:26:56 -71.973457 0.001931
BFGS: 35 15:26:56 -71.973458 0.000704
BFGS: 36 15:26:56 -71.973458 0.000456
BFGS: 37 15:26:56 -71.973458 0.000415
BFGS: 38 15:26:56 -71.973458 0.000432
BFGS: 39 15:26:56 -71.973458 0.000433
BFGS: 40 15:26:56 -71.973458 0.000416
BFGS: 41 15:26:56 -71.973458 0.000579
BFGS: 42 15:26:56 -71.973458 0.000642
BFGS: 43 15:26:56 -71.973458 0.000421
BFGS: 44 15:26:56 -71.973458 0.000123
BFGS: 45 15:26:56 -71.973458 0.000011
BFGS: 46 15:26:56 -71.973458 0.000004
BFGS: 47 15:26:56 -71.973458 0.000002
BFGS: 48 15:26:56 -71.973458 0.000001
BFGS: 49 15:26:56 -71.973458 0.000000
BFGS: 50 15:26:56 -71.973458 0.000000
BFGS: 51 15:26:56 -71.973458 0.000000
Minimization converged after 51 steps.
Maximum force component: 2.4633026105003175e-09 eV/Angstrom
Maximum stress component: 4.5783423794677495e-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']
basis = [[9.44644010e-01 0.00000000e+00 8.73621367e-01]
[5.53559901e-02 2.47859531e-35 1.26378633e-01]
[4.44644010e-01 5.00000000e-01 8.73621367e-01]
[5.55355990e-01 5.00000000e-01 1.26378633e-01]
[4.42190539e-01 0.00000000e+00 6.53123306e-01]
[5.57809461e-01 0.00000000e+00 3.46876694e-01]
[9.42190539e-01 5.00000000e-01 6.53123306e-01]
[5.78094614e-02 5.00000000e-01 3.46876694e-01]
[7.86021638e-01 7.43578593e-35 5.59370138e-02]
[2.13978362e-01 0.00000000e+00 9.44062986e-01]
[2.86021638e-01 5.00000000e-01 5.59370138e-02]
[7.13978362e-01 5.00000000e-01 9.44062986e-01]
[2.74024797e-01 2.97431437e-34 5.81250645e-01]
[7.25975203e-01 0.00000000e+00 4.18749355e-01]
[7.74024797e-01 5.00000000e-01 5.81250645e-01]
[2.25975203e-01 5.00000000e-01 4.18749355e-01]]
cellpar = Cell([[13.817510256594286, -2.228614103320297e-19, -0.0027382984302758294], [-6.29558935427198e-20, 3.8851238350255466, 2.2398032436630674e-18], [0.7522721838379957, 3.647553162238416e-18, 6.279270169445865]])
forces = [[-2.25170813e-09 8.45037189e-29 8.31256730e-11]
[ 2.25170813e-09 -8.45216768e-29 -8.31256730e-11]
[-2.25170813e-09 8.45037189e-29 8.31256730e-11]
[ 2.25170813e-09 -8.45516068e-29 -8.31256730e-11]
[ 6.29932276e-10 -4.73227220e-28 -7.94671707e-10]
[-6.29932276e-10 4.73203276e-28 7.94671707e-10]
[ 6.29932276e-10 -4.73227220e-28 -7.94671707e-10]
[-6.29932276e-10 4.73179332e-28 7.94671707e-10]
[ 2.46330261e-09 -1.88719223e-28 -2.56046295e-10]
[-2.46330261e-09 1.88671335e-28 2.56046295e-10]
[ 2.46330261e-09 -1.88671335e-28 -2.56046295e-10]
[-2.46330261e-09 1.88767111e-28 2.56046295e-10]
[-1.84147586e-10 -6.12919791e-28 -1.05668804e-09]
[ 1.84147586e-10 6.12895847e-28 1.05668804e-09]
[-1.84147586e-10 -6.12895847e-28 -1.05668804e-09]
[ 1.84147586e-10 6.12937749e-28 1.05668804e-09]]
stress = [-2.38350064e-11 -3.96420718e-12 3.71555351e-11 -7.34881937e-31
-4.57834238e-11 -3.90170298e-31]
energy per atom = -4.498341147424769
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0