[Wien] generating dispersion over the full Brillouin zone

[Anna Toth]

Dear Prof. Blaha,

Thank you very much for your prompt answer.  I wanted to avoid the 3rd
solution, because it takes much time and generates enormous files, so it
seems I have to write a script myself.

Best regards,

Anna Toth


>
>> #1  It seems that in every WIEN2k output file, like case.qtl or
>> case.energy(so), only k-vectors in the "irreducible wedge"
>> of the Brillouin zone are generated.   Is there a program/script
>> that generates the whole Brillouin zone together with the dispersion
>> out of these files?   I would need this to be able to use openDX for
>> plotting derivatives of the dispersions on the Fermi surfaces in 3D.
>
> You get in the outputs exactly the data corresponding to your k-mesh
> given in case.klist.
> If case.klist is generated by x kgen, then it will use all symmops of
> case.struct and generate only the IBZ.
>
> 3 possible solutions:
>
> I'm pretty sure, in xcrysden it should be possible to save the data
> expanded to the full BZ in FS-mode. But I'm not sure, nor do I know the
> format,...
>
> You write a small program yourself and generat the full BZ out of the
> IBZ using the symmops.
>
> The easiest for you (but more work for the computer):
> x kgen -fbz   generates the full BZ kmesh.
>
>
>>
>>
>> #2  For 2D Fermi surface generation, I tried to use what's in section
>> 8.20
>> (p. 157) in the userguide, and I get somewhat stuck at the last step.
>> I was not able to make out what is the data format in files fort.1?.
>> The file fort.11 has uneven number of lines in its 5 columns. There's
>> only
>> 2 numbers in its last line (instead of 5).  What's the reason for this?
>> What are the columns?
>
> I don't know about fort.1 ??
>
> fort.11 has the same format as case.rho (see UG, lapw5). It simply
> contains nX x Ny datapoints and of course it can happen that this is not
> compatible with "5".
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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