[Wien] EFG

Hamid.Alaa Hamid.Alaa at s.bk.tsukuba.ac.jp
Thu Jan 13 03:13:51 CET 2005


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. 
Alaa S Hamid
 
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