[Wien] relaxation around the vacancy

[Hamid.Alaa]

Dear WIEN Authors and users
I'm working in calculate the formation energy of oxygen vacancy and the
relaxation around the vacancy in SrTiO3 
I have two questions;
First; From where I can find the old and new atomic position?
Second; the formation energy
The calculated total energy of SrTiO3 by using the WIEN2K code is -8504
Ry
The calculated total energy of Sr8Ti8O23 is -66748 Ry
 
Could you please tell me how can I calculate it?.
With my grateful thanks
Alaa S Hamid
National institute of materials Science
Nanomaterials assembly group
Nanomaterials Lab
Tsukuba 305-8573 Ibaraki
Japan
 
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