[Wien] eigenvalues of a particular k-point

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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