[Wien] about DOS with core charge leaking out

[Peter Blaha]

First of all: are you sure that you are using a correct structure ?
Such a small C-C bond is very unusual (must be a "triple"-bond or so ??).
Most likely, the leakage is not that big, so the overall calculation 
should be ok. Of course, fine details may not be completely right, eg. 
the theoretical C-C bonddistance could be affected (by a few hundreds of 
an Ang).

Andrea Salguero schrieb:
> Dear Wien2k community
> I have a metalorganic structure that contains some small C-C bonds lengths and 
> the maximum Rmt i can use for this C atoms is 0.83, it is not possible to 
> increase it more, but this leads to a core charge leak out of around  
> 1.376857755274696E-002. Changing the Energy for separating core and valence 
> states doesn't avoid this leaking. 
> 
> However the SCF runs with this leaking and doesn't give me any error message, 
> actually is converging, i wonder whether i should stop it and try to add some 
> LO as is suggested in the FAQ of wien2k or just leave it like is, but if i 
> work with that results how much can i rely on them?
> 
> I will appreciate some comments or suggestions.
> Best Regards
> Andrea 
>