[Wien] sum of eigenvalue

[Peter Blaha]

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>>
>
>
>
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>     --
>     -----------------------------------------
>     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>
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>
>
> --
> 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>
>
>
>
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-- 

                                       P.Blaha
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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/
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