[Wien] sum of eigenvalue

[Peter Blaha]

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