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/ --------------------------------------------------------------------------