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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 15:02:30 -157.394814 0.9619
BFGS: 1 15:02:30 -157.496499 0.7175
BFGS: 2 15:02:30 -157.661201 0.3117
BFGS: 3 15:02:30 -157.669169 0.2681
BFGS: 4 15:02:30 -157.675166 0.2135
BFGS: 5 15:02:30 -157.684015 0.1279
BFGS: 6 15:02:30 -157.690981 0.0907
BFGS: 7 15:02:30 -157.693386 0.0266
BFGS: 8 15:02:30 -157.693601 0.0042
BFGS: 9 15:02:30 -157.693484 0.0004
BFGS: 10 15:02:30 -157.693590 0.0001
BFGS: 11 15:02:30 -157.693587 0.0000
BFGS: 12 15:02:30 -157.693590 0.0000
BFGS: 13 15:02:30 -157.693589 0.0000
BFGS: 14 15:02:30 -157.693591 0.0000
BFGS: 15 15:02:30 -157.693592 0.0000
BFGS: 16 15:02:30 -157.693590 0.0000
BFGS: 17 15:02:30 -157.693478 0.0001
BFGS: 18 15:02:30 -157.693597 0.0001
BFGS: 19 15:02:30 -157.693588 0.0000
BFGS: 20 15:02:30 -157.693585 0.0000
BFGS: 21 15:02:30 -157.693584 0.0000
BFGS: 22 15:02:30 -157.693585 0.0000
BFGS: 23 15:02:30 -157.693584 0.0000
BFGS: 24 15:02:30 -157.693472 0.0001
BFGS: 25 15:02:30 -157.693598 0.0001
BFGS: 26 15:02:30 -157.693585 0.0000
BFGS: 27 15:02:30 -157.693588 0.0000
BFGS: 28 15:02:30 -157.693592 0.0000
BFGS: 29 15:02:30 -157.693478 0.0001
BFGS: 30 15:02:30 -157.693593 0.0001
BFGS: 31 15:02:30 -157.693586 0.0000
BFGS: 32 15:02:30 -157.693586 0.0000
BFGS: 33 15:02:30 -157.693584 0.0000
BFGS: 34 15:02:30 -157.693589 0.0000
BFGS: 35 15:02:30 -157.693584 0.0000
BFGS: 36 15:02:30 -157.693586 0.0000
BFGS: 37 15:02:30 -157.693583 0.0000
BFGS: 38 15:02:30 -157.693584 0.0000
BFGS: 39 15:02:30 -157.693584 0.0000
BFGS: 40 15:02:30 -157.693584 0.0000
Minimization converged after 40 steps.
Maximum force component: 5.635200720407093e-10 eV/Angstrom
Maximum stress component: 3.1151638484283227e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.33621106 0.33621106 0.33621106]
[0.16378894 0.66378894 0.83621106]
[0.66378894 0.83621106 0.16378894]
[0.83621106 0.16378894 0.66378894]
[0.66378894 0.66378894 0.66378894]
[0.83621106 0.33621106 0.16378894]
[0.33621106 0.16378894 0.83621106]
[0.16378894 0.83621106 0.33621106]
[0. 0. 0. ]
[0.5 0. 0.5 ]
[0. 0.5 0.5 ]
[0.5 0.5 0. ]]
cellpar = Cell([[4.448994145727679, -3.817634038613521e-37, 0.0], [-2.385312872086293e-37, 4.448994145727679, 0.0], [0.0, 0.0, 4.448994145727679]])
forces = [[ 5.63520072e-10 5.63520072e-10 5.63520072e-10]
[-5.63520072e-10 -5.63520072e-10 5.63520072e-10]
[-5.63520072e-10 5.63520072e-10 -5.63520072e-10]
[ 5.63520072e-10 -5.63520072e-10 -5.63520072e-10]
[-5.63520072e-10 -5.63520072e-10 -5.63520072e-10]
[ 5.63520072e-10 5.63520072e-10 -5.63520072e-10]
[ 5.63520072e-10 -5.63520072e-10 5.63520072e-10]
[-5.63520072e-10 5.63520072e-10 5.63520072e-10]
[ 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 = [-3.11516385e-10 -3.11516385e-10 -3.11516385e-10 0.00000000e+00
0.00000000e+00 -2.11148503e-63]
energy per atom = -13.141132027949837
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0