element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF96_227_cf_e
Parameter names:
['a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['15.289', '0.060414581', '0.2479451']
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 = [[0.125 0.125 0.125 ]
[0.8770549 0. 0. ]
[0.18541458 0.18541458 0.18541458]]
spacegroup = 227
cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]]
=========================================
Step Time Energy fmax
BFGS: 0 17:19:21 -126.612625 3.263669
BFGS: 1 17:19:23 -132.308767 1.622797
BFGS: 2 17:19:25 -134.969873 0.457651
BFGS: 3 17:19:27 -135.186286 0.432514
BFGS: 4 17:19:28 -135.695629 0.132461
BFGS: 5 17:19:28 -135.708090 0.118779
BFGS: 6 17:19:28 -135.708931 0.118605
BFGS: 7 17:19:28 -135.710987 0.118007
BFGS: 8 17:19:28 -135.715985 0.116075
BFGS: 9 17:19:28 -135.726635 0.132029
BFGS: 10 17:19:29 -135.737894 0.161781
BFGS: 11 17:19:29 -135.750005 0.178713
BFGS: 12 17:19:29 -135.762706 0.187778
BFGS: 13 17:19:29 -135.775736 0.191452
BFGS: 14 17:19:29 -135.788867 0.191199
BFGS: 15 17:19:29 -135.801903 0.188001
BFGS: 16 17:19:30 -135.814677 0.182566
BFGS: 17 17:19:31 -135.827048 0.175426
BFGS: 18 17:19:32 -135.838904 0.166991
BFGS: 19 17:19:32 -135.850157 0.157573
BFGS: 20 17:19:33 -135.860737 0.147411
BFGS: 21 17:19:35 -135.870594 0.136691
BFGS: 22 17:19:37 -135.879688 0.125553
BFGS: 23 17:19:38 -135.887992 0.114103
BFGS: 24 17:19:39 -135.895487 0.102424
BFGS: 25 17:19:40 -135.902159 0.090578
BFGS: 26 17:19:41 -135.907998 0.078611
BFGS: 27 17:19:42 -135.913000 0.066560
BFGS: 28 17:19:44 -135.917159 0.054449
BFGS: 29 17:19:46 -135.920476 0.042299
BFGS: 30 17:19:47 -135.922949 0.030119
BFGS: 31 17:19:48 -135.924580 0.017914
BFGS: 32 17:19:50 -135.925368 0.005665
BFGS: 33 17:19:50 -135.925448 0.000296
BFGS: 34 17:19:51 -135.925448 0.000203
BFGS: 35 17:19:52 -135.925448 0.000006
BFGS: 36 17:19:54 -135.925448 0.000001
BFGS: 37 17:19:55 -135.925448 0.000000
BFGS: 38 17:19:56 -135.925448 0.000000
Minimization converged after 38 steps.
Maximum force component: 1.8270362143600876e-09 eV/Angstrom
Maximum stress component: 4.580675191483833e-12 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[8.85393704e-01 5.80926431e-17 5.80926431e-17]
[1.14606296e-01 5.00000000e-01 5.00000000e-01]
[6.14606296e-01 5.00000000e-01 5.80926431e-17]
[3.85393704e-01 5.80926431e-17 5.00000000e-01]
[2.31111568e-33 8.85393704e-01 5.80926431e-17]
[5.00000000e-01 1.14606296e-01 5.00000000e-01]
[9.69384764e-33 6.14606296e-01 5.00000000e-01]
[5.00000000e-01 3.85393704e-01 5.80926431e-17]
[6.99754489e-33 5.80926431e-17 8.85393704e-01]
[5.00000000e-01 5.00000000e-01 1.14606296e-01]
[5.00000000e-01 5.80926431e-17 6.14606296e-01]
[1.33531137e-32 5.00000000e-01 3.85393704e-01]
[7.50000000e-01 1.35393704e-01 7.50000000e-01]
[2.50000000e-01 3.64606296e-01 2.50000000e-01]
[2.50000000e-01 8.64606296e-01 7.50000000e-01]
[7.50000000e-01 6.35393704e-01 2.50000000e-01]
[6.35393704e-01 2.50000000e-01 7.50000000e-01]
[8.64606296e-01 7.50000000e-01 2.50000000e-01]
[3.64606296e-01 2.50000000e-01 2.50000000e-01]
[1.35393704e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 8.64606296e-01]
[2.50000000e-01 7.50000000e-01 6.35393704e-01]
[7.50000000e-01 7.50000000e-01 1.35393704e-01]
[2.50000000e-01 2.50000000e-01 3.64606296e-01]
[6.35393704e-01 7.50000000e-01 2.50000000e-01]
[8.64606296e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 6.35393704e-01 7.50000000e-01]
[7.50000000e-01 8.64606296e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.35393704e-01]
[2.50000000e-01 7.50000000e-01 8.64606296e-01]
[5.52099893e-33 3.85393704e-01 5.00000000e-01]
[5.00000000e-01 6.14606296e-01 5.80926431e-17]
[6.14606296e-01 5.80926431e-17 5.00000000e-01]
[3.85393704e-01 5.00000000e-01 5.80926431e-17]
[5.00000000e-01 5.80926431e-17 3.85393704e-01]
[6.22717406e-33 5.00000000e-01 6.14606296e-01]
[8.85393704e-01 5.00000000e-01 5.00000000e-01]
[1.14606296e-01 5.80926431e-17 5.80926431e-17]
[0.00000000e+00 1.14606296e-01 5.80926431e-17]
[5.00000000e-01 8.85393704e-01 5.00000000e-01]
[3.64606296e-01 7.50000000e-01 7.50000000e-01]
[1.35393704e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 3.64606296e-01]
[2.50000000e-01 2.50000000e-01 1.35393704e-01]
[2.50000000e-01 1.35393704e-01 2.50000000e-01]
[7.50000000e-01 3.64606296e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 8.85393704e-01]
[5.90618574e-33 5.80926431e-17 1.14606296e-01]
[1.82999441e-01 1.82999441e-01 1.82999441e-01]
[8.17000559e-01 3.17000559e-01 6.82999441e-01]
[3.17000559e-01 6.82999441e-01 8.17000559e-01]
[6.82999441e-01 8.17000559e-01 3.17000559e-01]
[9.32999441e-01 4.32999441e-01 5.67000559e-01]
[6.70005593e-02 6.70005593e-02 6.70005593e-02]
[4.32999441e-01 5.67000559e-01 9.32999441e-01]
[5.67000559e-01 9.32999441e-01 4.32999441e-01]
[4.32999441e-01 9.32999441e-01 5.67000559e-01]
[9.32999441e-01 5.67000559e-01 4.32999441e-01]
[5.67000559e-01 4.32999441e-01 9.32999441e-01]
[3.17000559e-01 8.17000559e-01 6.82999441e-01]
[8.17000559e-01 6.82999441e-01 3.17000559e-01]
[6.82999441e-01 3.17000559e-01 8.17000559e-01]
[1.82999441e-01 6.82999441e-01 6.82999441e-01]
[8.17000559e-01 8.17000559e-01 1.82999441e-01]
[3.17000559e-01 1.82999441e-01 3.17000559e-01]
[9.32999441e-01 9.32999441e-01 6.70005593e-02]
[6.70005593e-02 5.67000559e-01 5.67000559e-01]
[4.32999441e-01 6.70005593e-02 4.32999441e-01]
[4.32999441e-01 4.32999441e-01 6.70005593e-02]
[9.32999441e-01 6.70005593e-02 9.32999441e-01]
[3.17000559e-01 3.17000559e-01 1.82999441e-01]
[8.17000559e-01 1.82999441e-01 8.17000559e-01]
[6.82999441e-01 1.82999441e-01 6.82999441e-01]
[1.82999441e-01 8.17000559e-01 8.17000559e-01]
[5.67000559e-01 6.70005593e-02 5.67000559e-01]
[6.70005593e-02 9.32999441e-01 9.32999441e-01]
[6.70005593e-02 4.32999441e-01 4.32999441e-01]
[1.82999441e-01 3.17000559e-01 3.17000559e-01]
[6.82999441e-01 6.82999441e-01 1.82999441e-01]
[5.67000559e-01 5.67000559e-01 6.70005593e-02]]
cellpar = Cell([[15.48912240181825, -5.494309762581343e-32, -3.388127557917359e-32], [5.021578238207631e-32, 15.48912240181825, -1.4341234679468862e-17], [-4.1610087907155796e-32, -1.4341234679468822e-17, 15.48912240181825]])
forces = [[ 2.54557565e-31 -6.36393912e-32 -6.36393912e-32]
[-5.09115130e-31 -6.36393912e-32 3.81836347e-31]
[-3.18196956e-32 3.18196956e-32 -7.95492391e-32]
[ 3.81836347e-31 4.45475739e-31 2.54557565e-31]
[-3.50016652e-31 -6.36393912e-32 -3.81836347e-31]
[ 1.27278782e-31 -3.18196956e-32 -2.54557565e-31]
[-1.59098478e-31 -5.72754521e-31 1.90918174e-31]
[ 1.90918174e-31 -4.77295434e-32 -3.18196956e-32]
[-2.54557565e-31 1.90918174e-31 -2.54557565e-31]
[ 3.18196956e-32 -3.50016652e-31 -6.36393912e-32]
[-3.50016652e-31 6.36393912e-32 1.90918174e-31]
[ 6.36393912e-32 1.27278782e-31 9.54590869e-32]
[ 1.90918174e-31 -1.90918174e-31 1.27278782e-31]
[-2.38647717e-31 4.77295434e-32 -3.18196956e-32]
[ 1.13184124e-63 1.90918174e-31 -1.90918174e-31]
[ 2.86377261e-31 -9.54590869e-32 -9.54590869e-32]
[ 4.26060784e-12 3.97746195e-33 -3.18196956e-32]
[-4.26060784e-12 6.36393912e-32 -3.48027921e-32]
[-4.26060784e-12 -1.59098478e-32 -1.59098478e-32]
[ 4.26060784e-12 -1.19323859e-32 7.95492391e-33]
[ 4.62379952e-32 4.26060784e-12 -4.15168528e-30]
[ 7.95492391e-32 -4.26060784e-12 3.99258680e-30]
[ 1.36228072e-31 -4.26060784e-12 3.99457553e-30]
[ 7.95492391e-32 4.26060784e-12 -3.91303756e-30]
[-8.40238838e-32 -3.88121787e-30 4.26060784e-12]
[ 3.18196956e-32 4.02440650e-30 -4.26060784e-12]
[ 7.95492391e-32 4.01048538e-30 -4.26060784e-12]
[ 1.49154823e-31 -3.96076711e-30 4.26060784e-12]
[ 6.36393912e-32 4.26060784e-12 -3.93292487e-30]
[ 2.38647717e-32 -4.26060784e-12 3.84939817e-30]
[ 6.66224877e-32 -4.26060784e-12 3.94982909e-30]
[-3.18196956e-32 4.26060784e-12 -3.91303756e-30]
[ 4.26060784e-12 -2.38647717e-32 8.55154320e-32]
[-4.26060784e-12 -1.98873098e-32 -1.59098478e-32]
[-4.26060784e-12 -7.95492391e-32 -3.18196956e-32]
[ 4.26060784e-12 -4.77295434e-32 -1.15346397e-31]
[-6.36393912e-32 3.98463188e-30 -4.26060784e-12]
[-6.56281222e-32 -4.11191066e-30 4.26060784e-12]
[-3.18196956e-32 -4.01645157e-30 4.26060784e-12]
[-5.17070054e-32 3.89712771e-30 -4.26060784e-12]
[ 4.26060784e-12 9.14816249e-32 -1.59098478e-32]
[-4.26060784e-12 3.18196956e-32 6.56281222e-32]
[ 1.31256244e-31 4.26060784e-12 -3.94087980e-30]
[ 6.36393912e-32 -4.26060784e-12 3.90906010e-30]
[ 9.54590869e-32 -3.99258680e-30 4.26060784e-12]
[ 1.59098478e-32 3.97717414e-30 -4.26060784e-12]
[ 5.66788328e-32 4.26060784e-12 -4.06815858e-30]
[-1.38129037e-44 -4.26060784e-12 4.02440650e-30]
[-4.26060784e-12 -2.78422337e-32 2.21743504e-31]
[ 4.26060784e-12 3.18196956e-32 -1.59098478e-32]
[ 3.18196956e-32 -3.92894741e-30 4.26060784e-12]
[ 7.35830461e-32 3.99258680e-30 -4.26060784e-12]
[ 4.26060784e-12 4.77295434e-32 -9.31979935e-45]
[-4.26060784e-12 1.51131772e-44 7.95492391e-32]
[ 2.38647717e-32 -4.26060784e-12 3.94485726e-30]
[ 3.18196956e-32 4.26060784e-12 -3.87326294e-30]
[-4.26060784e-12 -1.13357666e-31 3.48027921e-33]
[ 4.26060784e-12 9.54590869e-32 1.59098478e-32]
[ 1.27278782e-31 3.82155594e-30 -4.26060784e-12]
[ 7.95492391e-33 -3.96076711e-30 4.26060784e-12]
[-1.98873098e-32 4.26060784e-12 -3.96076711e-30]
[-3.18196956e-32 -4.26060784e-12 4.02838396e-30]
[-1.59098478e-32 -4.00849665e-30 4.26060784e-12]
[ 7.55717771e-32 3.95281218e-30 -4.26060784e-12]
[ 1.82703621e-09 1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 1.82703621e-09 1.82703621e-09]
[ 1.82703621e-09 -1.82703621e-09 -1.82703621e-09]
[ 1.82703621e-09 1.82703621e-09 1.82703621e-09]
[-1.82703621e-09 -1.82703621e-09 -1.82703621e-09]]
stress = [-4.58067519e-12 -4.58067519e-12 -4.58067519e-12 2.66241138e-27
4.28139788e-36 4.19321499e-53]
energy per atom = -1.4158900816176132
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0