Dear Stefaan,<br><br>Thank you for your replying.<br><br>Actually, I intend to calculate the magnetic anisotropy energy (mae) with force theorem, so I need to do non-scf soc calculation after the scf non-soc. At the same time, the LDA+U is needed for the system, but U is not applied to atom A. As a result, I did not include atom A in case.indmc at the scf-calculation step. However, at the nos-scf soc step, the orbital moment of atom A is also what I want.<br>
<br>so my step is<br><br>scf-calculation with LDA+U<br>x lapwso -up -p -orb -c<br>x lapw2 -up -p -so -c<br>x lapw2 -dn -p -so -c<br>x lapwdm -up -p -so -c<br>x lapwdm -dn -p -so -c<br><br>Am I right?<br><br>Best,<br><br>
Bin<br>
<br><div class="gmail_quote">On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I intend to calculate the orbital moment of A atom in my system with<br>
LDA+U and spin-orbital coupling. First, I did a scf calculation with<br>
LDA+U, then I did a nos-scf calculation with soc. As the UG said that<br>
the orbital moment will be automatic printed in the case.scfdmup/dn. But<br>
I forgot to include A atom which I care about in case.indm. To get the<br>
orbital moment of A atom, I ran lapwdm -up/dn -so with the new input<br>
files case.indm. It seems the program only update the case.scfdmup. My<br>
question is whether the orbital moment of A in the new case.scfdmup is<br>
what I need. If not, which file?<br>
</blockquote>
<br></div>
Indeed, case.scfdmup is the place to look. However, do you have a specific reason why to do a non-selfconsistent spin-orbit calculation? If not, do it selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).<br>
<br>
Stefaan<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a><br>
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