[Wien] LUC

[Saeid Jalali]

Hello Torsten,
Many thanks for your reply. I first must say that I had (and still have) in my mind what you have indicated below about the supercell. However, I had asked the question, because I would use the valuable existed experiences of the wien2k group to find if the two following papers were used for implementing supercell.f or not. If not and if there is not any other documents on how to supercell.f works, maybe  the great http://www.wien2k.at/reg_user/textbooks/ site feels an empty space to be occupied by such a document.
Furthermore, many of the procedures used in the wien2k have been already nicely documented and the above site seems to be a suitable location for them.
 
Best Regard,
Saeid Jalali.
 

Torsten Andersen <thor at physik.uni-kl.de> wrote:
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/
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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
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