[Wien] Al2o3

[Torsten Andersen]

Dear Dr. Sabra,

intuitively, I would say that you just edit the case.struct file and 
replace one O with whatever you want, then run instgen_lapw and perform 
a new initialization.

If your struct file has somehow been minimized, you could start by 
creating a "primitive cell" structure file, then replace the O, and so on...

If you want to replace an O in one cell, but not in all cells, create a 
supercell, replace one O, and so on...

Best regards,
Torsten Andersen.





mkhsabra at aec.org.sy wrote:
> Dear Wien Users;
> 
> I would like to knock off or replace one of the  Oxygen atoms from the  Al2O3. 
> Would you please tell how can I do that.
> 
> Thank you very much
> 
> 
> Dr. M. K. Sabra
> 
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/