[Wien] coordinate system for klist

[Ronald Cohen]

On Mon, Oct 29, 2012 at 8:54 PM, Ron Cohen <rcohen at ciw.edu> wrote:

> In xcrysden there is the following code:
> c
> ------------------------------------------------------------------------
> c     **** **** WIENXX definition::
> c
> ------------------------------------------------------------------------
> c     H, R, P, C(monoclinic) --> correspond to PRIMITIVE reciprocal vectors
> c              ^^^^^^^^^^^^  is this really true !!!
> c     F, B, C(orthorhombic)  --> correspond to CONVENTIONAL reciprocal
> vectors
>
> So it seems the issue of coordinate systems is indeed confusing. What
> exactly are they? Thanks! Ron
>
>
>
> On Mon, Oct 29, 2012 at 7:33 PM, Ronald Cohen <cohen at gl.ciw.edu> wrote:
>
>> 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
>>>>
>>>>
>
>
> --
> 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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