element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hR18_166_def_h
Parameter names:
['a', 'c/a', 'x3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0.5 ]
[0.5 0. 0. ]
[0.17719566 0. 0. ]
[0.54042428 0.45957572 0.26582439]]
spacegroup = 166
cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]]
=========================================
Step Time Energy fmax
BFGS: 0 11:33:18 -467.532571 0.6561
BFGS: 1 11:33:19 -467.607268 0.1550
BFGS: 2 11:33:19 -467.612370 0.1522
BFGS: 3 11:33:19 -467.616181 0.1358
BFGS: 4 11:33:20 -467.617752 0.1252
BFGS: 5 11:33:20 -467.619634 0.1134
BFGS: 6 11:33:20 -467.621115 0.1081
BFGS: 7 11:33:20 -467.623817 0.1025
BFGS: 8 11:33:20 -467.628965 0.1250
BFGS: 9 11:33:21 -467.635836 0.1524
BFGS: 10 11:33:21 -467.642806 0.1484
BFGS: 11 11:33:21 -467.649235 0.1178
BFGS: 12 11:33:21 -467.653811 0.0593
BFGS: 13 11:33:21 -467.654803 0.0350
BFGS: 14 11:33:21 -467.654911 0.0349
BFGS: 15 11:33:21 -467.654996 0.0349
BFGS: 16 11:33:21 -467.655095 0.0341
BFGS: 17 11:33:21 -467.655376 0.0300
BFGS: 18 11:33:21 -467.655804 0.0242
BFGS: 19 11:33:21 -467.656257 0.0181
BFGS: 20 11:33:22 -467.656451 0.0064
BFGS: 21 11:33:22 -467.656481 0.0011
BFGS: 22 11:33:22 -467.656482 0.0001
BFGS: 23 11:33:22 -467.656482 0.0000
BFGS: 24 11:33:22 -467.656482 0.0000
BFGS: 25 11:33:22 -467.656482 0.0000
Minimization converged after 25 steps.
Maximum force component: 4.446111250437426e-09 eV/Angstrom
Maximum stress component: 1.5080089434416423e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[5.00000000e-01 4.04252771e-32 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 4.38788643e-17]
[5.00000000e-01 5.00000000e-01 4.38788643e-17]
[1.66666667e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 8.33333333e-01 3.33333333e-01]
[1.66666667e-01 8.33333333e-01 3.33333333e-01]
[8.33333333e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 1.66666667e-01 6.66666667e-01]
[8.33333333e-01 1.66666667e-01 6.66666667e-01]
[1.77801147e-01 7.40008855e-33 0.00000000e+00]
[1.00000000e+00 1.77801147e-01 0.00000000e+00]
[8.22198853e-01 8.22198853e-01 4.38788643e-17]
[8.44467814e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 5.11134481e-01 3.33333333e-01]
[4.88865519e-01 1.55532186e-01 3.33333333e-01]
[5.11134481e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 8.44467814e-01 6.66666667e-01]
[1.55532186e-01 4.88865519e-01 6.66666667e-01]
[8.22198853e-01 0.00000000e+00 1.53240519e-33]
[1.00000000e+00 8.22198853e-01 4.38788643e-17]
[1.77801147e-01 1.77801147e-01 0.00000000e+00]
[4.88865519e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 1.55532186e-01 3.33333333e-01]
[8.44467814e-01 5.11134481e-01 3.33333333e-01]
[1.55532186e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 4.88865519e-01 6.66666667e-01]
[5.11134481e-01 8.44467814e-01 6.66666667e-01]
[5.40945062e-01 4.59054938e-01 2.65317435e-01]
[5.40945062e-01 8.18901242e-02 2.65317435e-01]
[9.18109876e-01 4.59054938e-01 2.65317435e-01]
[4.59054938e-01 5.40945062e-01 7.34682565e-01]
[8.18901242e-02 5.40945062e-01 7.34682565e-01]
[4.59054938e-01 9.18109876e-01 7.34682565e-01]
[2.07611729e-01 7.92388271e-01 5.98650768e-01]
[2.07611729e-01 4.15223458e-01 5.98650768e-01]
[5.84776542e-01 7.92388271e-01 5.98650768e-01]
[1.25721605e-01 8.74278395e-01 6.80158982e-02]
[7.48556791e-01 8.74278395e-01 6.80158982e-02]
[1.25721605e-01 2.51443209e-01 6.80158982e-02]
[8.74278395e-01 1.25721605e-01 9.31984102e-01]
[8.74278395e-01 7.48556791e-01 9.31984102e-01]
[2.51443209e-01 1.25721605e-01 9.31984102e-01]
[7.92388271e-01 2.07611729e-01 4.01349232e-01]
[4.15223458e-01 2.07611729e-01 4.01349232e-01]
[7.92388271e-01 5.84776542e-01 4.01349232e-01]]
cellpar = Cell([[14.545153161128734, 1.241476076918654e-17, -2.3460631279235153e-19], [-7.272576580564367, 12.59647213947302, -2.0150116750003245e-18], [-8.183359656050646e-20, 1.7878585367362944e-16, 5.0272080899159155]])
forces = [[-1.59362537e-31 8.28072035e-31 -3.30480660e-31]
[ 3.98406343e-31 9.66084040e-31 -1.65240330e-31]
[-6.37450149e-31 -5.52048023e-31 1.32192264e-30]
[ 1.27490030e-30 1.08816882e-48 -2.05635276e-50]
[ 2.12151378e-30 1.84591058e-30 -1.10160220e-31]
[ 2.54980060e-30 -1.65614407e-30 2.39222913e-49]
[-3.18725075e-31 1.10409605e-30 -1.81759097e-49]
[ 7.96812687e-31 8.28072035e-31 -1.53027189e-49]
[-6.37450149e-31 -5.52048023e-31 8.81281761e-31]
[-4.78087612e-31 -4.32576249e-48 -1.10160220e-31]
[ 2.78884440e-31 -2.07018009e-31 1.10160220e-31]
[ 2.39043806e-31 -9.59021629e-48 -2.75400550e-31]
[ 3.18725075e-31 3.94490340e-47 1.10160220e-30]
[-2.19123489e-31 6.90060029e-32 -4.19985839e-31]
[-3.98406343e-31 -2.76024012e-31 4.40640881e-31]
[-4.78087612e-31 -4.08063309e-49 7.71132284e-51]
[ 4.78087612e-31 -2.76024012e-31 3.90136718e-50]
[ 3.18725075e-31 -7.56335615e-48 -2.20320440e-31]
[ 3.14531289e-10 2.73983154e-28 -5.00438802e-30]
[-1.57265645e-10 2.72392087e-10 -4.37938884e-29]
[-1.57265645e-10 -2.72392087e-10 4.85366459e-29]
[ 3.14531289e-10 2.72327010e-28 -5.07323815e-30]
[-1.57265645e-10 2.72392087e-10 -4.35184878e-29]
[-1.57265645e-10 -2.72392087e-10 4.87018862e-29]
[ 3.14531289e-10 2.73983154e-28 -4.99061799e-30]
[-1.57265645e-10 2.72392087e-10 -4.36837282e-29]
[-1.57265645e-10 -2.72392087e-10 4.86192660e-29]
[-3.14531289e-10 -2.68462674e-28 4.85291771e-30]
[ 1.57265645e-10 -2.72392087e-10 4.35184878e-29]
[ 1.57265645e-10 2.72392087e-10 -4.87707364e-29]
[-3.14531289e-10 -2.72879058e-28 5.11454824e-30]
[ 1.57265645e-10 -2.72392087e-10 4.36561881e-29]
[ 1.57265645e-10 2.72392087e-10 -4.82061652e-29]
[-3.14531289e-10 -2.68462674e-28 4.90799782e-30]
[ 1.57265645e-10 -2.72392087e-10 4.35047178e-29]
[ 1.57265645e-10 2.72392087e-10 -4.87982764e-29]
[-3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 1.60611655e-24 -4.44611125e-09 -6.69753647e-10]
[ 3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-1.56850964e-24 4.44611125e-09 6.69753647e-10]
[-3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 8.16542851e-25 -4.44611125e-09 -6.69753647e-10]
[ 3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-1.98209995e-24 4.44611125e-09 6.69753647e-10]
[-3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 2.69691478e-26 -4.44611125e-09 -6.69753647e-10]
[ 3.85044529e-09 2.22305563e-09 -6.69753647e-10]
[ 3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-3.85044529e-09 -2.22305563e-09 6.69753647e-10]
[-6.45760572e-26 4.44611125e-09 6.69753647e-10]]
stress = [ 1.50800894e-10 1.50800894e-10 6.32308242e-11 -4.90939613e-27
1.56909017e-28 3.86457657e-26]
energy per atom = -8.66030522201656
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0