[Wien] generating dispersion over the full Brillouin zone

[Peter Blaha]

> #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