element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP24_116_eij_j
Parameter names:
['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.32350573 0.32350573 0.25 ]
[0. 0.5 0.61245358]
[0.30928485 0.33451123 0.92969747]
[0.53893147 0.23999312 0.90370434]]
spacegroup = 116
cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]]
=========================================
Step Time Energy fmax
BFGS: 0 16:18:10 -34.133355 1.332007
BFGS: 1 16:18:11 -34.411743 1.079941
BFGS: 2 16:18:11 -34.783872 0.422928
BFGS: 3 16:18:11 -34.827423 0.339720
BFGS: 4 16:18:11 -34.852582 0.297715
BFGS: 5 16:18:11 -34.877667 0.111400
BFGS: 6 16:18:11 -34.881753 0.069311
BFGS: 7 16:18:11 -34.883314 0.073397
BFGS: 8 16:18:11 -34.885275 0.072297
BFGS: 9 16:18:11 -34.888828 0.085479
BFGS: 10 16:18:12 -34.892596 0.095765
BFGS: 11 16:18:12 -34.896016 0.108312
BFGS: 12 16:18:12 -34.898939 0.115204
BFGS: 13 16:18:12 -34.902234 0.118517
BFGS: 14 16:18:12 -34.905910 0.117587
BFGS: 15 16:18:12 -34.909642 0.114952
BFGS: 16 16:18:12 -34.914051 0.151833
BFGS: 17 16:18:12 -34.921132 0.188851
BFGS: 18 16:18:12 -34.929072 0.201749
BFGS: 19 16:18:12 -34.938182 0.192299
BFGS: 20 16:18:12 -34.948492 0.156516
BFGS: 21 16:18:12 -34.958920 0.102076
BFGS: 22 16:18:12 -34.963766 0.106422
BFGS: 23 16:18:12 -34.965924 0.107251
BFGS: 24 16:18:12 -34.969602 0.108348
BFGS: 25 16:18:12 -34.973380 0.110514
BFGS: 26 16:18:12 -34.978586 0.114585
BFGS: 27 16:18:12 -34.983360 0.117802
BFGS: 28 16:18:12 -34.988049 0.118552
BFGS: 29 16:18:12 -34.993787 0.115622
BFGS: 30 16:18:12 -35.000885 0.131161
BFGS: 31 16:18:12 -35.008473 0.134524
BFGS: 32 16:18:12 -35.016252 0.127445
BFGS: 33 16:18:12 -35.023703 0.113073
BFGS: 34 16:18:12 -35.030291 0.095950
BFGS: 35 16:18:12 -35.035678 0.087913
BFGS: 36 16:18:12 -35.039978 0.100694
BFGS: 37 16:18:12 -35.043898 0.107956
BFGS: 38 16:18:12 -35.048337 0.107719
BFGS: 39 16:18:12 -35.053519 0.115034
BFGS: 40 16:18:12 -35.059406 0.113772
BFGS: 41 16:18:12 -35.065161 0.103076
BFGS: 42 16:18:12 -35.071020 0.077044
BFGS: 43 16:18:12 -35.073913 0.049611
BFGS: 44 16:18:12 -35.074504 0.023270
BFGS: 45 16:18:12 -35.075347 0.007414
BFGS: 46 16:18:12 -35.075400 0.005982
BFGS: 47 16:18:12 -35.075419 0.005778
BFGS: 48 16:18:12 -35.075422 0.005828
BFGS: 49 16:18:12 -35.075435 0.006065
BFGS: 50 16:18:12 -35.075445 0.006128
BFGS: 51 16:18:12 -35.075456 0.005933
BFGS: 52 16:18:12 -35.075463 0.005557
BFGS: 53 16:18:13 -35.075470 0.005046
BFGS: 54 16:18:13 -35.075481 0.004786
BFGS: 55 16:18:13 -35.075502 0.005301
BFGS: 56 16:18:13 -35.075535 0.004877
BFGS: 57 16:18:13 -35.075566 0.002964
BFGS: 58 16:18:13 -35.075578 0.000915
BFGS: 59 16:18:13 -35.075580 0.000167
BFGS: 60 16:18:13 -35.075580 0.000041
BFGS: 61 16:18:13 -35.075580 0.000009
BFGS: 62 16:18:13 -35.075580 0.000002
BFGS: 63 16:18:13 -35.075580 0.000000
BFGS: 64 16:18:13 -35.075580 0.000000
BFGS: 65 16:18:13 -35.075580 0.000000
BFGS: 66 16:18:13 -35.075580 0.000000
Minimization converged after 66 steps.
Maximum force component: 4.270048360689383e-09 eV/Angstrom
Maximum stress component: 7.726020092761483e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.35585779 0.35585779 0.25 ]
[0.64414221 0.64414221 0.25 ]
[0.35585779 0.64414221 0.75 ]
[0.64414221 0.35585779 0.75 ]
[1. 0.5 0.64049288]
[0.5 1. 0.35950712]
[1. 0.5 0.14049288]
[0.5 1. 0.85950712]
[0.30607444 0.32378897 0.95812542]
[0.69392556 0.67621103 0.95812542]
[0.32378897 0.69392556 0.04187458]
[0.67621103 0.30607444 0.04187458]
[0.30607444 0.67621103 0.45812542]
[0.69392556 0.32378897 0.45812542]
[0.32378897 0.30607444 0.54187458]
[0.67621103 0.69392556 0.54187458]
[0.52796033 0.23686008 0.89935549]
[0.47203967 0.76313992 0.89935549]
[0.23686008 0.47203967 0.10064451]
[0.76313992 0.52796033 0.10064451]
[0.52796033 0.76313992 0.39935549]
[0.47203967 0.23686008 0.39935549]
[0.23686008 0.52796033 0.60064451]
[0.76313992 0.47203967 0.60064451]]
cellpar = Cell([[6.442319714159835, -4.998582616248086e-36, 4.740798445337814e-39], [-7.49261109992216e-37, 6.442319714159825, 4.5544132993509274e-18], [5.483015671665063e-38, 5.30526711851962e-18, 8.564568095287266]])
forces = [[ 5.37813871e-11 5.37813871e-11 3.75986142e-29]
[-5.37813871e-11 -5.37813871e-11 -3.59095509e-29]
[ 5.37813871e-11 -5.37813871e-11 -3.67540826e-29]
[-5.37813871e-11 5.37813871e-11 3.67540826e-29]
[-3.97038606e-32 1.06512539e-28 1.72076913e-10]
[-1.10163221e-48 -1.07227209e-28 -1.72076913e-10]
[ 1.10163221e-48 1.06433131e-28 1.72076913e-10]
[-3.97038606e-32 -1.07227209e-28 -1.72076913e-10]
[-3.89133754e-09 1.28117649e-09 2.10813827e-11]
[ 3.89133754e-09 -1.28117649e-09 2.10813827e-11]
[ 1.28117649e-09 3.89133754e-09 -2.10813827e-11]
[-1.28117649e-09 -3.89133754e-09 -2.10813827e-11]
[-3.89133754e-09 -1.28117649e-09 2.10813827e-11]
[ 3.89133754e-09 1.28117649e-09 2.10813827e-11]
[ 1.28117649e-09 -3.89133754e-09 -2.10813827e-11]
[-1.28117649e-09 3.89133754e-09 -2.10813827e-11]
[ 4.27004836e-09 -2.70663707e-10 8.68935494e-10]
[-4.27004836e-09 2.70663707e-10 8.68935494e-10]
[-2.70663707e-10 -4.27004836e-09 -8.68935494e-10]
[ 2.70663707e-10 4.27004836e-09 -8.68935494e-10]
[ 4.27004836e-09 2.70663707e-10 8.68935494e-10]
[-4.27004836e-09 -2.70663707e-10 8.68935494e-10]
[-2.70663707e-10 4.27004836e-09 -8.68935494e-10]
[ 2.70663707e-10 -4.27004836e-09 -8.68935494e-10]]
stress = [-7.72602009e-11 -7.72602009e-11 -2.20233944e-11 -2.39833898e-28
-4.46789250e-34 -7.75055800e-52]
energy per atom = -1.4614825047597104
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0