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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > 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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110421/2d8b9525/attachment.htm>
