[Wien] Relaxation

[Marco Schowalter]

Dear Hamid,

the internal positions are not optimized in wien2k if you perform your 
computation by using "run_lapw". You have to use the "mini" program to 
get optimized positions.

Cheers

Marco

Hamid.Alaa wrote:
> Dear WIEN2K users and Authors
>   Does any one know the answer of the following question
> Whether WIEN2K can calculate the relaxation around the vacancies or not?
> If yes please let me know, where is the new position of the atoms.
>  
> I have performed calculation for the oxygen vacancy in SrTiO3 and I want
> to know 
> Does the result include the relaxation of the atoms around the
> relaxation?
> Thank you
> Alaa S Hamid
>