[Wien] Can Wien2k use with virtual crystal or pseudo atom?

[John]

Sigh, I want to have Hf(1-x)Ti(x) using VCA, but it seems to be
unpractical...



>	I want to calculate many solid solutions, in which at the same
>location, two atoms both have their occupancies.  I heared about some
>pseudoatom method to build a "pseudo" atom to simulate this kind of
>situation.  
>     
>     Can Wien2k use pseudo atom?  If it can, then how?
>
>  
>
Yes, it can. Just use non-integer values for Z in case.struct (might be 
that you have to adapt manually case.inst as well, I don't remember). Be 
VERY careful, however, if you apply this trick, there are only a limited 
number of cases where this is physically meaningful. Check the mailing 
list (and the literature) on 'Virtual Crystal Approximation -- VCA', 
there have been mails long ago where this topic was discussed in detail.

Stefaan


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