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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/82e41de9/attachment.htm>