<DIV>Dear Torsten, Peter, and Andrei,</DIV>
<DIV> </DIV>
<DIV>Thanks a lot for your kindly reply.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Torsten Andersen <thor@physik.uni-kl.de></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Stargmoon,<BR><BR>you can do that by modifying the source code of spaghetti, but you will <BR>have to define what you mean by majority- and minority spin (e.g., 80% <BR>or 90% of the modulus of the wavefunction has spin-up or spin-dn <BR>character) - I do not think it is a well-defined quantity, though, <BR>although it may make some sense in the understanding of the band <BR>structure with spin-orbit interaction.<BR><BR>Best regards,<BR>Torsten Andersen.<BR><BR>stargmoon wrote:<BR>> Dear Wien2k user,<BR>> <BR>> Have you ever used Wien2k to calculate the band structure for spin <BR>> polarized case with spin-orbital coupling?<BR>> <BR>> I did it by following procedure:<BR>> x lapw1 -up<BR>> x lapw1 -dn<BR>> x lapwso -up<BR>> x lapw2 -c -so -qtl -up<BR>> x lapw2 -c -so -qtl -dn<BR>> x spaghetti -up -so<BR>> x spaghetti -dn -so<BR>>!
Now the
problem is, after lapwso, the eigenvalues are stored in file <BR>> "/case.outputso/", because of spin-orbital coupling, we can't <BR>> distinguish up and down spin. How can I get the band structure for up <BR>> and down spin ( or majority and minority spin)?<BR>> By the way, when I tried to run "x spaghetti -up/dn -so", the <BR>> /case.outputsoup/dn /file is required.<BR>> <BR>> How can I do such band structure calculations? Thanks in advance.<BR>> <BR>> Best,<BR>> <BR>> Stargmoon<BR>> <BR>> ------------------------------------------------------------------------<BR>> Do you Yahoo!?<BR>> Free Pop-Up Blocker - Get it now <BR>> <HTTP: companion.yahoo.com *http: mailtag slv us.rd.yahoo.com /><BR><BR>-- <BR>Dr. Torsten Andersen TA-web: http://deep.at/myspace/<BR>AG H黚ner, Department of Physics, Kaiserslautern University, and<BR>Condensed Matter Theory Group, Department of Physics, Uppsala University<BR>Web:
http://www.fysik4.fysik.uu.se/ http://www.physik.uni-kl.de/ <BR><BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE><p><hr SIZE=1>
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