element(s):
['O', 'Si']
AFLOW prototype label:
A2B_oP12_33_2a_a
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.9872638 0.45381962 0.29653077]
[0.84060886 0.79860566 0.45389665]
[0.95649465 0.37519346 0.99958257]]
spacegroup = 33
cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]]
=========================================
Step Time Energy fmax
BFGS: 0 19:02:06 -18.633064 0.2554
BFGS: 1 19:02:06 -18.637977 0.2489
BFGS: 2 19:02:06 -18.665392 0.1716
BFGS: 3 19:02:06 -18.668409 0.1613
BFGS: 4 19:02:06 -18.684917 0.1655
BFGS: 5 19:02:06 -18.690551 0.1784
BFGS: 6 19:02:06 -18.696994 0.1639
BFGS: 7 19:02:06 -18.709014 0.2077
BFGS: 8 19:02:06 -18.719874 0.1764
BFGS: 9 19:02:06 -18.726382 0.1553
BFGS: 10 19:02:06 -18.730110 0.1310
BFGS: 11 19:02:06 -18.733562 0.1097
BFGS: 12 19:02:06 -18.736460 0.0873
BFGS: 13 19:02:06 -18.738385 0.0830
BFGS: 14 19:02:06 -18.739701 0.0872
BFGS: 15 19:02:06 -18.741265 0.0936
BFGS: 16 19:02:06 -18.743502 0.0954
BFGS: 17 19:02:06 -18.745666 0.0802
BFGS: 18 19:02:06 -18.746931 0.0604
BFGS: 19 19:02:06 -18.747595 0.0524
BFGS: 20 19:02:06 -18.748444 0.0511
BFGS: 21 19:02:06 -18.749640 0.0620
BFGS: 22 19:02:06 -18.750946 0.0678
BFGS: 23 19:02:06 -18.752011 0.0569
BFGS: 24 19:02:06 -18.752846 0.0540
BFGS: 25 19:02:06 -18.753571 0.0557
BFGS: 26 19:02:06 -18.754237 0.0484
BFGS: 27 19:02:06 -18.754659 0.0298
BFGS: 28 19:02:06 -18.754837 0.0207
BFGS: 29 19:02:06 -18.754936 0.0175
BFGS: 30 19:02:06 -18.755018 0.0169
BFGS: 31 19:02:06 -18.755082 0.0168
BFGS: 32 19:02:06 -18.755147 0.0184
BFGS: 33 19:02:06 -18.755223 0.0183
BFGS: 34 19:02:06 -18.755300 0.0144
BFGS: 35 19:02:06 -18.755346 0.0124
BFGS: 36 19:02:06 -18.755364 0.0125
BFGS: 37 19:02:06 -18.755378 0.0124
BFGS: 38 19:02:06 -18.755407 0.0119
BFGS: 39 19:02:06 -18.755472 0.0188
BFGS: 40 19:02:06 -18.755598 0.0255
BFGS: 41 19:02:06 -18.755765 0.0246
BFGS: 42 19:02:06 -18.755878 0.0130
BFGS: 43 19:02:06 -18.755906 0.0027
BFGS: 44 19:02:06 -18.755909 0.0006
BFGS: 45 19:02:06 -18.755909 0.0006
BFGS: 46 19:02:06 -18.755909 0.0006
BFGS: 47 19:02:06 -18.755909 0.0005
BFGS: 48 19:02:06 -18.755909 0.0005
BFGS: 49 19:02:06 -18.755909 0.0003
BFGS: 50 19:02:06 -18.755909 0.0002
BFGS: 51 19:02:06 -18.755910 0.0001
BFGS: 52 19:02:06 -18.755910 0.0000
BFGS: 53 19:02:06 -18.755910 0.0000
BFGS: 54 19:02:06 -18.755910 0.0000
BFGS: 55 19:02:06 -18.755910 0.0000
BFGS: 56 19:02:06 -18.755910 0.0000
Minimization converged after 56 steps.
Maximum force component: 5.494485508933389e-10 eV/Angstrom
Maximum stress component: 2.1967532000176564e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.97974429 0.44479992 0.30548885]
[0.02025571 0.55520008 0.80548885]
[0.47974429 0.05520008 0.30548885]
[0.52025571 0.94479992 0.80548885]
[0.8448101 0.80019608 0.44504558]
[0.1551899 0.19980392 0.94504558]
[0.3448101 0.69980392 0.44504558]
[0.6551899 0.30019608 0.94504558]
[0.95097047 0.37535503 0.99947556]
[0.04902953 0.62464497 0.49947556]
[0.45097047 0.12464497 0.99947556]
[0.54902953 0.87535503 0.49947556]]
cellpar = Cell([5.015815604843688, 6.800594902369193, 4.9599468698233515])
forces = [[-7.20621722e-11 -7.46649895e-11 -1.28630362e-11]
[ 7.20621722e-11 7.46649895e-11 -1.28630362e-11]
[-7.20621722e-11 7.46649895e-11 -1.28630362e-11]
[ 7.20621722e-11 -7.46649895e-11 -1.28630362e-11]
[-3.92622338e-10 3.38906508e-10 4.99435565e-11]
[ 3.92622338e-10 -3.38906508e-10 4.99435565e-11]
[-3.92622338e-10 -3.38906508e-10 4.99435565e-11]
[ 3.92622338e-10 3.38906508e-10 4.99435565e-11]
[-5.49448551e-10 1.50107590e-10 -3.70800959e-11]
[ 5.49448551e-10 -1.50107590e-10 -3.70800959e-11]
[-5.49448551e-10 -1.50107590e-10 -3.70800959e-11]
[ 5.49448551e-10 1.50107590e-10 -3.70800959e-11]]
stress = [ 1.13561200e-11 -2.19675320e-11 9.84025004e-12 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -1.5629924632942538
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0