[Wien] hydrogen with no core

[Ronald Cohen]

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
>
>
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