[Wien] construction supercell

[Torsten Andersen]

Dear Dr. Ercan,

yes, you do just that. And getting it to Fe(0,70) Mn(0,30) is a matter 
of doing it over and over again varying the positions of the Fe and Mn 
atoms, finding their lowest energy - or knowing where the Fe and Mn 
atoms should sit to begin with.

Best regards,
Torsten Andersen.

Ercan Ucgun wrote:
> Hi wien users,
> I am just wondering that when we start a structure like Fe(1-x)Mn(x), 
> what is the starting point? to start with single Fe unit cell, enlarge 
> it to a supercell (for example 2x2x2) and start putting Mn according to 
> the concentration and finished with all Mn. Is that what poeple do 
> normally. Would someone explain me for example how to construct a 
> structure like Fe(0,70) Mn(0,30)?
> 
> 
> 
> 
> Yrd. Doc. Dr. Ercan UCGUN
> Dumlupinar Universitesi
> Fen Edebiyat Fakultesi
> Fizik Bolumu
> Kutahya / TURKEY
> 
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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/