The ABINIT Users Mailing List ( CLOSED )

["Toby D. Young" <tyoung@ippt.gov.pl>]

Dear abinit users;

I wish to optimise the structural and electronic components of a large
super cell (say, 256) atoms. The super cell is to be doped with one
dopent (hence a large super cell is required). 

Can anyone offer some hints, tricks, or suggestions on a reasonable way
to achieve this aim without utilising large amounts of memory and time?

My experience with a smaller super cell (32 atoms) is already time
consuming. My approach is currently based on the content of "lesson 3".

I am grateful in advance for responses.

Best,
        Toby

-- 

Toby D. Young - Adiunkt (Assistant Professor)
Department of Computational Science
Institute of Fundamental Technological Research
Polish Academy of Sciences
Room 206, ul. Swietokrzyska 21
00-049 Warszawa, Polska

+48 22 826 12 81 ext. 184
http://rav.ippt.gov.pl/~tyoung