[Wien] eigenvalues of a particular k-point

[Bin Shao]

Dear Prof. Blaha,

Thank you for your reply.

Best,

Bin

On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If you want to get the eigenvalues look at:
>
> case.output1(up/dn)   or case.energy
>
> or with SO_
>
> case.outputsoup  or case.energysoup
>
> In k-parallel, the files have _X attached and you have to find your
> k-point in the corresponding file.
> --------------------------------------------
>
> If you want the character of each state (partial charges), use
>
> x lapw2 -so -up/dn -p -qtl
>
> case.outputup  contains the partial charges of all eigenvalues.
>
> I don't think, you need the help files.
>
>
> On 08/04/2015 09:22 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I intend to get the eigenvalues of a particular k-point, so after the
>> scf calculation, I used the command "x lapw2 -up/dn -soc -c -p
>> -help_files" to get case.helpXXX.
>>
>> However, the case.helpXXX files I got just include the eigenvalues of
>> the occupied states without the eigenvalues of  unoccupied states. So
>> how to output all the eigenvalues of all the states in the case.helpXXX?
>>
>> Best,
>>
>> Bin
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. 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: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1118 at gmail.com
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