Dear Peter Blaha,<br><br>Thank you for your reply. <br><br>If I want to do a calculation using LDA+U+SO to get HFF, how to set the values of RINDEX and LSINDEX, thank you in advance. <br><br><div class="gmail_quote">On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Now I want to calculate the orbital moment of Fe atom and I have some problems:<br>
</blockquote></div>
Yes, you need to include SO to get the orbital moment.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<br>
1 Should I do the calculation with SOC if I want to calculate the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in the runsp command.<br>
2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get the orbital moment?<br>
</blockquote>
<br></div>
When using SO + LDA+U the orbital moment will be automatically printed<br>
(with the default RINDEX=0LSINDEX=0).<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
3 In the notes about spin-orbit, I found "s-o non-scf" and how can I achieve this?<br>
</blockquote>
<br></div>
runsp -orb -so -i 1<br>
-- <br>
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Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>