element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI24_98_ce_f
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501']
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. 0. 0.88359933]
[0.28171284 0.71828716 0. ]
[0.86129501 0.25 0.125 ]]
spacegroup = 98
cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]]
=========================================
Step Time Energy fmax
BFGS: 0 15:47:25 -34.346997 0.8678
BFGS: 1 15:47:26 -34.469767 0.7182
BFGS: 2 15:47:26 -34.682500 0.1244
BFGS: 3 15:47:26 -34.685356 0.1015
BFGS: 4 15:47:26 -34.694306 0.1104
BFGS: 5 15:47:26 -34.703442 0.0979
BFGS: 6 15:47:26 -34.708412 0.0759
BFGS: 7 15:47:27 -34.709513 0.0792
BFGS: 8 15:47:27 -34.709731 0.0805
BFGS: 9 15:47:27 -34.710049 0.0807
BFGS: 10 15:47:28 -34.710718 0.0783
BFGS: 11 15:47:29 -34.711753 0.0707
BFGS: 12 15:47:29 -34.712837 0.0582
BFGS: 13 15:47:29 -34.713594 0.0468
BFGS: 14 15:47:29 -34.714176 0.0466
BFGS: 15 15:47:29 -34.714967 0.0456
BFGS: 16 15:47:30 -34.716161 0.0352
BFGS: 17 15:47:30 -34.717296 0.0306
BFGS: 18 15:47:30 -34.717774 0.0144
BFGS: 19 15:47:30 -34.717850 0.0095
BFGS: 20 15:47:30 -34.717857 0.0093
BFGS: 21 15:47:31 -34.717861 0.0091
BFGS: 22 15:47:32 -34.717878 0.0088
BFGS: 23 15:47:33 -34.717914 0.0083
BFGS: 24 15:47:33 -34.718009 0.0112
BFGS: 25 15:47:33 -34.718216 0.0171
BFGS: 26 15:47:34 -34.718589 0.0210
BFGS: 27 15:47:34 -34.718998 0.0171
BFGS: 28 15:47:35 -34.719206 0.0071
BFGS: 29 15:47:35 -34.719246 0.0010
BFGS: 30 15:47:36 -34.719248 0.0000
BFGS: 31 15:47:37 -34.719248 0.0000
BFGS: 32 15:47:38 -34.719248 0.0000
BFGS: 33 15:47:39 -34.719248 0.0000
BFGS: 34 15:47:40 -34.719248 0.0000
BFGS: 35 15:47:40 -34.719248 0.0000
Minimization converged after 35 steps.
Maximum force component: 8.492711557809662e-10 eV/Angstrom
Maximum stress component: 2.2992798726133776e-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 = [[6.06142876e-33 0.00000000e+00 8.83116790e-01]
[5.00000000e-01 5.00000000e-01 3.83116790e-01]
[5.49815461e-33 5.00000000e-01 1.33116790e-01]
[5.00000000e-01 3.55295722e-33 6.33116790e-01]
[5.00000000e-01 1.31186113e-32 8.66883210e-01]
[3.26011001e-33 5.00000000e-01 3.66883210e-01]
[5.00000000e-01 5.00000000e-01 6.16883210e-01]
[1.82496951e-33 6.25183818e-33 1.16883210e-01]
[2.72068692e-01 7.27931308e-01 1.56898420e-16]
[2.27931308e-01 7.72068692e-01 5.00000000e-01]
[2.72068692e-01 7.72068692e-01 2.50000000e-01]
[2.27931308e-01 7.27931308e-01 7.50000000e-01]
[7.72068692e-01 2.27931308e-01 5.00000000e-01]
[7.27931308e-01 2.72068692e-01 1.56898420e-16]
[7.72068692e-01 2.72068692e-01 7.50000000e-01]
[7.27931308e-01 2.27931308e-01 2.50000000e-01]
[8.56135505e-01 2.50000000e-01 1.25000000e-01]
[6.43864495e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 3.56135505e-01 3.75000000e-01]
[7.50000000e-01 1.43864495e-01 8.75000000e-01]
[3.56135505e-01 7.50000000e-01 6.25000000e-01]
[1.43864495e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 8.56135505e-01 8.75000000e-01]
[2.50000000e-01 6.43864495e-01 3.75000000e-01]]
cellpar = Cell([[5.637464848983188, 1.849801340979984e-37, -8.582371447993401e-36], [2.736906583223846e-37, 5.637464848983187, 7.37446671281595e-18], [-6.323651738968427e-53, 1.4817698518627138e-17, 11.463093569215907]])
forces = [[-5.64582843e-32 2.16666896e-28 1.67669050e-10]
[-1.38974238e-31 2.16666896e-28 1.67669050e-10]
[-1.38974238e-31 2.16736383e-28 1.67669050e-10]
[ 2.77948476e-31 2.16736383e-28 1.67669050e-10]
[-2.77948476e-31 -2.16736383e-28 -1.67669050e-10]
[ 9.24938114e-64 -2.17014332e-28 -1.67669050e-10]
[ 9.24951608e-64 -2.16736383e-28 -1.67669050e-10]
[-1.04230679e-31 -2.16805870e-28 -1.67669050e-10]
[ 8.49271156e-10 -8.49271156e-10 -1.11087586e-27]
[-8.49271156e-10 8.49271156e-10 1.11094650e-27]
[ 8.49271156e-10 8.49271156e-10 1.11094650e-27]
[-8.49271156e-10 -8.49271156e-10 -1.11089793e-27]
[ 8.49271156e-10 -8.49271156e-10 -1.11137039e-27]
[-8.49271156e-10 8.49271156e-10 1.11094650e-27]
[ 8.49271156e-10 8.49271156e-10 1.11066392e-27]
[-8.49271156e-10 -8.49271156e-10 -1.11122909e-27]
[ 7.75606734e-10 2.08461357e-31 -5.65174148e-31]
[-7.75606734e-10 3.47435596e-32 1.41293537e-31]
[-2.77948476e-31 7.75606734e-10 1.01479672e-27]
[ 2.77948476e-31 -7.75606734e-10 -1.01465543e-27]
[ 7.75606734e-10 2.50844241e-47 -2.82587074e-31]
[-7.75606734e-10 -2.54497086e-47 1.18076924e-45]
[-5.21153393e-32 7.75606734e-10 1.01444349e-27]
[ 9.98877337e-32 -7.75606734e-10 -1.01479672e-27]]
stress = [-2.29927987e-11 -2.29927987e-11 -9.86138212e-12 -7.73691880e-27
-2.86105386e-34 -2.24468955e-49]
energy per atom = -1.4466353365001023
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0