[Wien] sum of eigenvalue

[Bin Shao]

Thank you very much!

On Thu, Dec 16, 2010 at 5:29 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
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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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