[Wien] LUC

[Torsten Andersen]

Dear Mr. Jalali,

maybe I am just ignorant, but I don't see anything special about a 
"Large Unit Cell" method. What supercell can do for you is to take a 
unit cell and multiply it in all directions, creating a large unit cell 
ready for introducing (for example) impurities into. If it is just left 
large without any changes, sgroup will reduce it back to the original cell.

Best regards,
Torsten Andersen.

Saeid Jalali wrote:
> Dear All,
> I am not sure whether it is used in the supercell.f the large unit cell 
> (LUC) method as discussed in the following references
> Phys. Status Soildi B 89, 743 (1977); 93, 469 (1979)
> PRB 42, 9664 (1990)
> , and would like to do acknowledge any information/references in this 
> respect.
>  
> Your,
> S. Jalali
> 
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-- 
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/