[Wien] relaxation around the vacancy

[Torsten Andersen]

Dear Mr. Alaa,

I am not sure I understand what you are asking, but in order to find 
relaxations you can use min_lapw (and you should probably use the PORT 
option). Read the users guide for how to use it, and supplement with the 
additional guides on the website www.wien2k.at. If it converges, the 
relaxed structure is in case.struct.

The total energy is the total energy of the entire unit cell. You have 
probably created a supercell for the oxygen vacancy, so if it is 2x2x2 
times the original cell, divide the supercell energy by 8 to compare.

Best regards,
Torsten Andersen.

Hamid.Alaa wrote:
> 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

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/