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

[Евгения Каблиман]

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>

> 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
>   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            http://www.imc.tuwien.ac.at
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