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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 19:02:05 -174.976891 1.7094
BFGS: 1 19:02:05 -175.349777 0.8052
BFGS: 2 19:02:05 -175.464094 0.5444
BFGS: 3 19:02:06 -175.500330 0.5696
BFGS: 4 19:02:06 -175.543585 0.5314
BFGS: 5 19:02:06 -175.550555 0.4985
BFGS: 6 19:02:06 -175.564907 0.4215
BFGS: 7 19:02:06 -175.579733 0.3435
BFGS: 8 19:02:06 -175.594138 0.2838
BFGS: 9 19:02:06 -175.607890 0.2526
BFGS: 10 19:02:07 -175.620066 0.1930
BFGS: 11 19:02:07 -175.629476 0.1123
BFGS: 12 19:02:08 -175.634390 0.0563
BFGS: 13 19:02:08 -175.634966 0.0391
BFGS: 14 19:02:09 -175.635222 0.0379
BFGS: 15 19:02:09 -175.635277 0.0364
BFGS: 16 19:02:09 -175.635565 0.0293
BFGS: 17 19:02:10 -175.636031 0.0409
BFGS: 18 19:02:11 -175.637004 0.0552
BFGS: 19 19:02:12 -175.638118 0.0494
BFGS: 20 19:02:12 -175.638787 0.0226
BFGS: 21 19:02:13 -175.638923 0.0045
BFGS: 22 19:02:13 -175.638932 0.0003
BFGS: 23 19:02:14 -175.638932 0.0001
BFGS: 24 19:02:14 -175.638932 0.0000
BFGS: 25 19:02:15 -175.638932 0.0000
BFGS: 26 19:02:15 -175.638932 0.0000
BFGS: 27 19:02:15 -175.638932 0.0000
BFGS: 28 19:02:15 -175.638932 0.0000
Minimization converged after 28 steps.
Maximum force component: 2.242008904917992e-10 eV/Angstrom
Maximum stress component: 3.4583306569370905e-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 = [[1.06310792e-32 1.09091399e-33 8.80870188e-01]
[5.00000000e-01 5.00000000e-01 3.80870188e-01]
[1.02722702e-32 5.00000000e-01 1.30870188e-01]
[5.00000000e-01 2.95910420e-32 6.30870188e-01]
[5.00000000e-01 0.00000000e+00 8.69129812e-01]
[0.00000000e+00 5.00000000e-01 3.69129812e-01]
[5.00000000e-01 5.00000000e-01 6.19129812e-01]
[0.00000000e+00 3.64774366e-33 1.19129812e-01]
[2.72393000e-01 7.27607000e-01 1.56898420e-16]
[2.27607000e-01 7.72393000e-01 5.00000000e-01]
[2.72393000e-01 7.72393000e-01 2.50000000e-01]
[2.27607000e-01 7.27607000e-01 7.50000000e-01]
[7.72393000e-01 2.27607000e-01 5.00000000e-01]
[7.27607000e-01 2.72393000e-01 1.56898420e-16]
[7.72393000e-01 2.72393000e-01 7.50000000e-01]
[7.27607000e-01 2.27607000e-01 2.50000000e-01]
[8.58121619e-01 2.50000000e-01 1.25000000e-01]
[6.41878381e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 3.58121619e-01 3.75000000e-01]
[7.50000000e-01 1.41878381e-01 8.75000000e-01]
[3.58121619e-01 7.50000000e-01 6.25000000e-01]
[1.41878381e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 8.58121619e-01 8.75000000e-01]
[2.50000000e-01 6.41878381e-01 3.75000000e-01]]
cellpar = Cell([[5.64936913127049, 3.9199280623808846e-36, -1.6253798332310775e-37], [3.896457023855545e-36, 5.6493691312704915, 3.367815257339327e-18], [-4.554459067854981e-36, 6.6944467769223616e-18, 11.52354213922277]])
forces = [[ 2.78535403e-31 2.94555335e-29 5.02240705e-11]
[ 2.78535403e-31 2.91769981e-29 5.02240705e-11]
[-1.39267701e-31 2.94555335e-29 5.02240705e-11]
[-1.39267701e-31 2.90377304e-29 5.02240705e-11]
[-4.17803104e-31 -2.94555335e-29 -5.02240705e-11]
[ 2.43718478e-31 -2.88984627e-29 -5.02240705e-11]
[-1.39267701e-31 -2.94033081e-29 -5.02240705e-11]
[ 1.98501008e-47 -2.94555335e-29 -5.02240705e-11]
[ 1.71966247e-10 -1.71966247e-10 -1.02711272e-28]
[-1.71966247e-10 1.71966247e-10 1.02515969e-28]
[ 1.71966247e-10 1.71966247e-10 1.02515969e-28]
[-1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
[ 1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
[-1.71966247e-10 1.71966247e-10 1.02658008e-28]
[ 1.71966247e-10 1.71966247e-10 1.02231892e-28]
[-1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
[ 2.24200890e-10 1.55236222e-46 -5.68154493e-31]
[-2.24200890e-10 -6.96338507e-32 -1.13630899e-30]
[ 1.54634812e-46 2.24200890e-10 1.35927750e-28]
[-1.54634812e-46 -2.24200890e-10 -1.33797171e-28]
[ 2.24200890e-10 1.39267701e-31 -1.13630899e-30]
[-2.24200890e-10 -1.54576099e-46 1.70446348e-30]
[ 1.54634812e-46 2.24200890e-10 1.36211828e-28]
[-1.54634812e-46 -2.24200890e-10 -1.33655132e-28]]
stress = [-1.24696045e-11 -1.24696045e-11 -3.45833066e-11 1.63693489e-26
5.19424370e-47 -2.25308593e-62]
energy per atom = -7.3182888192195295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0