element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4868', '0.34394406']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.34394406 0.34394406 0.34394406]
[0. 0. 0. ]]
spacegroup = 205
cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]]
=========================================
Step Time Energy fmax
BFGS: 0 19:28:35 -6.362959 1.6203
BFGS: 1 19:28:35 -6.474632 1.5928
BFGS: 2 19:28:35 -6.710093 1.5424
BFGS: 3 19:28:35 -6.937887 1.4892
BFGS: 4 19:28:35 -7.157422 1.4350
BFGS: 5 19:28:35 -7.368932 1.3829
BFGS: 6 19:28:35 -7.572729 1.3328
BFGS: 7 19:28:35 -7.769104 1.2844
BFGS: 8 19:28:35 -7.958328 1.2377
BFGS: 9 19:28:35 -8.140665 1.1929
BFGS: 10 19:28:35 -8.316376 1.1496
BFGS: 11 19:28:35 -8.485693 1.1083
BFGS: 12 19:28:35 -8.649024 1.0695
BFGS: 13 19:28:35 -8.806612 1.0318
BFGS: 14 19:28:35 -8.958629 0.9953
BFGS: 15 19:28:35 -9.105229 0.9597
BFGS: 16 19:28:35 -9.246557 0.9250
BFGS: 17 19:28:35 -9.382746 0.8912
BFGS: 18 19:28:35 -9.513916 0.8581
BFGS: 19 19:28:35 -9.640166 0.8253
BFGS: 20 19:28:35 -9.761460 0.7924
BFGS: 21 19:28:35 -9.878021 0.7628
BFGS: 22 19:28:35 -9.990268 0.7344
BFGS: 23 19:28:35 -10.098285 0.7064
BFGS: 24 19:28:35 -10.202134 0.6789
BFGS: 25 19:28:35 -10.301873 0.6517
BFGS: 26 19:28:35 -10.397552 0.6248
BFGS: 27 19:28:35 -10.489217 0.5981
BFGS: 28 19:28:35 -10.576906 0.5718
BFGS: 29 19:28:35 -10.660653 0.5456
BFGS: 30 19:28:35 -10.740487 0.5196
BFGS: 31 19:28:35 -10.816436 0.4937
BFGS: 32 19:28:35 -10.888521 0.4680
BFGS: 33 19:28:35 -10.956756 0.4418
BFGS: 34 19:28:35 -11.020594 0.4100
BFGS: 35 19:28:35 -11.079685 0.3785
BFGS: 36 19:28:35 -11.134056 0.3471
BFGS: 37 19:28:35 -11.183731 0.3158
BFGS: 38 19:28:35 -11.228734 0.2847
BFGS: 39 19:28:35 -11.269092 0.2538
BFGS: 40 19:28:35 -11.304828 0.2231
BFGS: 41 19:28:35 -11.335969 0.1925
BFGS: 42 19:28:35 -11.362544 0.1622
BFGS: 43 19:28:35 -11.384585 0.1320
BFGS: 44 19:28:35 -11.402124 0.1021
BFGS: 45 19:28:35 -11.415199 0.0725
BFGS: 46 19:28:35 -11.423853 0.0431
BFGS: 47 19:28:35 -11.428131 0.0141
BFGS: 48 19:28:35 -11.428647 0.0049
BFGS: 49 19:28:35 -11.428650 0.0048
BFGS: 50 19:28:35 -11.428686 0.0020
BFGS: 51 19:28:35 -11.428697 0.0010
BFGS: 52 19:28:35 -11.428700 0.0002
BFGS: 53 19:28:35 -11.428700 0.0000
BFGS: 54 19:28:35 -11.428700 0.0000
BFGS: 55 19:28:35 -11.428700 0.0000
BFGS: 56 19:28:35 -11.428700 0.0000
Minimization converged after 56 steps.
Maximum force component: 6.425253591802657e-11 eV/Angstrom
Maximum stress component: 5.490333948213336e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.34059211 0.34059211 0.34059211]
[0.15940789 0.65940789 0.84059211]
[0.65940789 0.84059211 0.15940789]
[0.84059211 0.15940789 0.65940789]
[0.65940789 0.65940789 0.65940789]
[0.84059211 0.34059211 0.15940789]
[0.34059211 0.15940789 0.84059211]
[0.15940789 0.84059211 0.34059211]
[0. 0. 0. ]
[0.5 0. 0.5 ]
[0. 0.5 0.5 ]
[0.5 0.5 0. ]]
cellpar = Cell([[5.3644804289571075, -1.3769641341654286e-38, 0.0], [1.2347408529513414e-37, 5.3644804289571075, 0.0], [0.0, 0.0, 5.3644804289571075]])
forces = [[ 6.42525359e-11 6.42525359e-11 6.42525359e-11]
[-6.42525359e-11 -6.42525359e-11 6.42525359e-11]
[-6.42525359e-11 6.42525359e-11 -6.42525359e-11]
[ 6.42525359e-11 -6.42525359e-11 -6.42525359e-11]
[-6.42525359e-11 -6.42525359e-11 -6.42525359e-11]
[ 6.42525359e-11 6.42525359e-11 -6.42525359e-11]
[ 6.42525359e-11 -6.42525359e-11 6.42525359e-11]
[-6.42525359e-11 6.42525359e-11 6.42525359e-11]
[ 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]]
stress = [-5.49033395e-11 -5.49033395e-11 -5.49033395e-11 0.00000000e+00
0.00000000e+00 1.42772273e-34]
energy per atom = -0.9523916974795053
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0