element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP24_132_fil_n
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186']
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. 0.5 0. ]
[0.26607133 0.26607133 0. ]
[0.23651042 0. 0.25 ]
[0.0687953 0.31384186 0. ]]
spacegroup = 132
cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]]
=========================================
Step Time Energy fmax
BFGS: 0 17:19:38 -209.561726 2.030257
BFGS: 1 17:19:38 -209.978629 0.886966
BFGS: 2 17:19:38 -210.092682 0.424249
BFGS: 3 17:19:39 -210.118565 0.130042
BFGS: 4 17:19:39 -210.120361 0.095025
BFGS: 5 17:19:39 -210.121207 0.096219
BFGS: 6 17:19:39 -210.122201 0.097370
BFGS: 7 17:19:39 -210.123166 0.096962
BFGS: 8 17:19:39 -210.124005 0.092830
BFGS: 9 17:19:39 -210.124941 0.081993
BFGS: 10 17:19:39 -210.126211 0.074782
BFGS: 11 17:19:40 -210.127476 0.074728
BFGS: 12 17:19:40 -210.128078 0.035578
BFGS: 13 17:19:40 -210.128180 0.006546
BFGS: 14 17:19:40 -210.128186 0.001367
BFGS: 15 17:19:40 -210.128186 0.001075
BFGS: 16 17:19:41 -210.128186 0.001106
BFGS: 17 17:19:41 -210.128186 0.001104
BFGS: 18 17:19:41 -210.128187 0.001223
BFGS: 19 17:19:41 -210.128187 0.001281
BFGS: 20 17:19:41 -210.128188 0.000683
BFGS: 21 17:19:41 -210.128188 0.000141
BFGS: 22 17:19:42 -210.128188 0.000009
BFGS: 23 17:19:42 -210.128188 0.000001
BFGS: 24 17:19:43 -210.128188 0.000000
BFGS: 25 17:19:43 -210.128188 0.000000
Minimization converged after 25 steps.
Maximum force component: 1.1710498334926993e-09 eV/Angstrom
Maximum stress component: 1.6468839889899464e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[8.13610793e-53 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 4.69014690e-35 5.00000000e-01]
[7.84320804e-50 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 4.44483062e-67 1.97803282e-48]
[2.63256451e-01 2.63256451e-01 4.40193705e-33]
[7.36743549e-01 7.36743549e-01 0.00000000e+00]
[7.36743549e-01 2.63256451e-01 5.00000000e-01]
[2.63256451e-01 7.36743549e-01 5.00000000e-01]
[2.42685624e-01 3.51761017e-35 2.50000000e-01]
[7.57314376e-01 1.17253672e-35 2.50000000e-01]
[4.12568671e-35 2.42685624e-01 7.50000000e-01]
[2.73926954e-36 7.57314376e-01 7.50000000e-01]
[7.57314376e-01 4.69014690e-35 7.50000000e-01]
[2.42685624e-01 4.69014690e-35 7.50000000e-01]
[0.00000000e+00 7.57314376e-01 2.50000000e-01]
[0.00000000e+00 2.42685624e-01 2.50000000e-01]
[6.97569497e-02 3.14116409e-01 3.81037238e-33]
[9.30243050e-01 6.85883591e-01 0.00000000e+00]
[6.85883591e-01 6.97569497e-02 5.00000000e-01]
[3.14116409e-01 9.30243050e-01 5.00000000e-01]
[9.30243050e-01 3.14116409e-01 5.00000000e-01]
[6.97569497e-02 6.85883591e-01 5.00000000e-01]
[3.14116409e-01 6.97569497e-02 0.00000000e+00]
[6.85883591e-01 9.30243050e-01 3.54938797e-33]]
cellpar = Cell([[8.212663640351172, 6.971159115167838e-36, -1.0311359434290946e-31], [8.038705030301712e-36, 8.21266364035117, -2.7373893999567165e-18], [-3.0759707008293446e-32, -1.8454647738028472e-18, 5.534612045486387]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.17104983e-09 -1.17104983e-09 3.90292286e-28]
[ 1.17104983e-09 1.17104983e-09 -3.90326396e-28]
[ 1.17104983e-09 -1.17104983e-09 3.90360506e-28]
[-1.17104983e-09 1.17104983e-09 -3.90347715e-28]
[-7.78603283e-10 4.04915580e-31 2.72877442e-31]
[ 7.78603283e-10 6.60993177e-46 -2.72877442e-31]
[ 2.02457790e-31 -7.78603283e-10 2.59518771e-28]
[ 7.62111100e-46 7.78603283e-10 -2.59518771e-28]
[ 7.78603283e-10 2.02457790e-31 2.72877442e-31]
[-7.78603283e-10 -8.09831159e-31 9.77570600e-42]
[ 1.01228895e-31 7.78603283e-10 -2.58700138e-28]
[-4.04915580e-31 -7.78603283e-10 2.59791648e-28]
[ 6.53663808e-10 8.10298716e-10 -2.70083278e-28]
[-6.53663808e-10 -8.10298716e-10 2.70629033e-28]
[-8.10298716e-10 6.53663808e-10 -2.17874792e-28]
[ 8.10298716e-10 -6.53663808e-10 2.17874792e-28]
[-6.53663808e-10 8.10298716e-10 -2.70356155e-28]
[ 6.53663808e-10 -8.10298716e-10 2.70083278e-28]
[ 8.10298716e-10 6.53663808e-10 -2.17738353e-28]
[-8.10298716e-10 -6.53663808e-10 2.18079450e-28]]
stress = [-3.36161070e-11 -3.36161070e-11 -1.64688399e-10 1.60539965e-26
6.50819387e-33 -4.86938214e-49]
energy per atom = -8.755341151750347
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0