Dear Maxim,<br><br>identical elements should have identical RMT's. <br>This link might help you <a href="http://www.wien2k.at/reg_user/faq/rmt.html">http://www.wien2k.at/reg_user/faq/rmt.html</a> .<br><br><div class="gmail_quote">
2011/4/21 Maxim Rakitin <span dir="ltr"><<a href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear WIEN2k community,<br>
<br>
Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe?<br>
<br>
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.<br>
<br>
Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms?<br>
<br>
Thanks in advance for your answers.<br>
<br>
-- <br>
Best regards,<br>
Maxim Rakitin<br>
South Ural State University<br>
Chelyabinsk, Russia<br>
email: <a href="mailto:rms85@physics.susu.ac.ru" target="_blank">rms85@physics.susu.ac.ru</a><br>
web: <a href="http://www.susu.ac.ru" target="_blank">http://www.susu.ac.ru</a><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Evgeniya Kabliman.<br>Insitute of Materials Chemistry Vienna University of Technology<br>Getreidemarkt 9/165-TC, A-1060 Vienna, Austria<br>Tel: +43 1 58801 15674 Fax: +43 1 58801 15698<br>
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