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 -----------------------------------------