Thank you very much! On Thu, Dec 16, 2010 at 5:29 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:
> In the case.norm* files > > Am 16.12.2010 08:16, schrieb Bin Shao: > >> 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 <mailto: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> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> 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 <mailto: >> pblaha at theochem.tuwien.ac.at> >> ----------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> 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 <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > 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/20101216/07a2c582/attachment.htm>