[Wien] sum of eigenvalue

Bin Shao binshao1118 at gmail.com
Thu Dec 16 04:00:38 CET 2010


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
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