[Wien] sum of eigenvalue

[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>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>
>>
>>
>>
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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
> -----------------------------------------
>
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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
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