[Wien] coordinate system for klist

[Ronald Cohen]

I am resending with the proper subject line.

On Mon, Oct 29, 2012 at 6:49 PM, Ronald Cohen <cohen at gl.ciw.edu> wrote:

> I am trying to do band structures for C2/c and having difficulty figuring
> out the coordinate system for klist_bands . I had to modify my structure to
> B2/b because wien2k doesn't allow normal monoclinic settings. But now I
> have the issue of what are the coordinates in klist_bands.  I found this in
> lapw1:
>
>       IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then
>          sxhelp=sx
>          sx=sx+sz
>          sz=-sxhelp+sz    ! fixed CXZ bug
>       endif
>
> So it seems only in this case is the coordinate system changed.  It seems
> it should be the conventional primitive lattice kpoints, so that 100 ( 40 0
> 0 40 for example) would be a reciprocal lattice point. Or is it in the
> centered reciprocal lattice? If the latter, is the transformation printed
> anywhere?
>
> xcrysden seems to generate in primitive coordinates, as does aflow, so
> that would be convenient.
>
> Thank you!
>
> Sincerely,
>
> Ron
>
> --
>> Ronald Cohen
>> Geophysical Laboratory
>> Carnegie Institution of Washington
>> 5251 Broad Branch Rd., N.W.
>> Washington, D.C. 20015
>> cohen at gl.ciw.edu
>>
>> --
>> Ronald Cohen
>> Geophysical Laboratory
>> Carnegie Institution of Washington
>> 5251 Broad Branch Rd., N.W.
>> Washington, D.C. 20015
>> <cohen at gl.ciw.edu>cohen at gl.ciw.edu
>>
>>
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