[Wien] core electrons leaking out of MT-sphere

[Lyudmila Dobysheva]

Dear Christine,

>     I believe the problem with the struct file comes from the fact I didn't
> notice that the site occupancy of O2 (6h) and B(6h) atom was 1/3 whereas it
> is of 1 for Y(2b) and O1 (4f).

Yes, now it looks reasonable.

> Distances from find-it :             Distances from initialization :
> B   1 +3 | B   1 +3 | 1.035           1.03502

I am sure that these distances are fictitious: they are some distances between 
planes of the X-ray diffraction or something like this. All sites in the 
planes can be occupied by B atoms and the smallest distance between these 
sites is 1.035, but in reality there never exist such B-B pairs. 

> How can I introduce a site occupancy into the w2web interface ?

I think that there should be one B atom in every small triangle, there are two 
triangles in the cell. So, make different configurations of B location (two, 
from a first glance). Then remove the extra oxygen atoms, this will add the 
possible configurations, though I'd try to find and make these B3O9 
structures, those are large triangles. All this procedure will certainly 
change real symmetry of the cell, you'll receive another structure where 
maybe two positions of yttrium appear. If you really need to simulate the 
disorder mentioned make a supercell and calculate again different 
configurations of B atoms. I wouldn't waste time on the closest positions 
1.035 of B atoms.

 Best wishes
  Lyudmila Dobysheva 
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