[Wien] Different Rmt's for atoms of one type

[Maxim Rakitin]

Thank you Evgenia,

I've already seen that link, but I'd like to get information why it is 
not possible from physical point of view.

Maxim

21.04.2011 16:53, ??????? ???????? ?????:
> Dear Maxim,
>
> identical elements should have identical RMT's.
> This link might help you http://www.wien2k.at/reg_user/faq/rmt.html .
>
> 2011/4/21 Maxim Rakitin <rms85 at physics.susu.ac.ru 
> <mailto:rms85 at physics.susu.ac.ru>>
>
>     Dear WIEN2k community,
>
>     Is it correct to perform calculations with different Rmt radii for
>     atoms of one type, e.g. Fe?
>
>     I need to calculate total energy of a systems containing one
>     interstitial carbon atom in bcc iron matrix. Carbon has quite
>     large MT-radius comparing with H atom, so StructGen sets Rmt(Fe)
>     to 1.59 a.u. and Rmt(C) to 1.41 a.u. for lattice constant 5.394
>     a.u. In some papers (C. Domain et al., PRB 69, 144112 (2004))
>     Rmt(C) is even large than I got (~1.6 a.u.) and Rmt(Fe) is also
>     much larger (~2.4 a.u.). But if I use the radii from the article,
>     WIEN2k doesn't allow me to perform further procedures - nn gives
>     me information about overlapping spheres.
>
>     Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of
>     the nearest iron atoms?
>
>     Thanks in advance for your answers.
>
>     -- 
>     Best regards,
>       Maxim Rakitin
>       South Ural State University
>       Chelyabinsk, Russia
>       email: rms85 at physics.susu.ac.ru <mailto:rms85 at physics.susu.ac.ru>
>       web: http://www.susu.ac.ru
>
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>
>
> -- 
> Evgeniya Kabliman.
> Insitute of Materials Chemistry         Vienna University of Technology
> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
> Tel: +43 1 58801 15674        Fax: +43 1 58801 15698
> evgeniya at theochem.tuwien.ac.at <mailto:evgeniya at theochem.tuwien.ac.at> 
> http://www.imc.tuwien.ac.at
>
>
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