[Wien] electric field gradient EFG

[Hamid.Alaa]

Dear Marco 
Thank you very much. I start to use mini and I found that there is
relaxation.
I found also that relaxation in the case of Nb doped SrTiO3 about 3%.
 
Concerning the electric field gradient EFG
I found in the case .scf0 the following
EFG is 0.72*10^21 V m^-2
 
The questions are 
1.	what is the meaning of ASYMM. ETA in case.scf0
2.	In the paper of K Schwarz, C. A-Draxel and P Plaha PRB42,2051,
1990 
They defines Vaa, Vbb, Vcc. What is the relation between These values
and the Vxx, Vyy and Vzz. 
 
 
 
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
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050112/cd869955/attachment.html