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Thank you Evgenia,<br>
<br>
I've already seen that link, but I'd like to get information why it
is not possible from physical point of view.<br>
<br>
Maxim<br>
<br>
21.04.2011 16:53, Евгения Каблиман пишет:
<blockquote
cite="mid:BANLkTi=_3DNokBo7HpCG9xRf_1XLyPGAkw@mail.gmail.com"
type="cite">Dear Maxim,<br>
<br>
identical elements should have identical RMT's. <br>
This link might help you <a moz-do-not-send="true"
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
moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:rms85@physics.susu.ac.ru" target="_blank">rms85@physics.susu.ac.ru</a><br>
web: <a moz-do-not-send="true" href="http://www.susu.ac.ru"
target="_blank">http://www.susu.ac.ru</a><br>
<br>
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</blockquote>
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<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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