Dear Prof. Peter Blaha, Thank you for your reply!
where to find the weight of spin-up and spin-dn? I compared "E" and "WEIGHT" of spin-up and spin-dn, but they keep the same values. Please give me some suggestions, thank you! On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > SO mixes spin up and down, thus there are the same eigenvalues in the up/dn > files. > However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn .... > > Am 16.12.2010 04:00, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> Thank you for your suggestion for summing up eigenvalues! >> >> But something still puzzle me. After soc, I find the eigenvalues in >> case.energyso or case.help_files of spin-up and spin-down keep the same >> value, while the values given >> in the last line of case.scf2_up/dn are different. Why? >> >> >> Please give me some comments, thank you in advanced! >> >> Best, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ----------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/3ba9e56e/attachment.htm>