I'm not an expert on crystal coordinate systems. case.klist and case.klist_band need to use the same coordinate system, right? Both seem to be read by inilpw.f when unit 4 is used in case.in1.
In the Wien2k 12.1 user guide for case.klist: We use carthesian coordinates in units of 2pi/a, 2pi/b, 2pi/c for P,C,F and B cubic, tetragonal and orthorhombic lattices, but internal coordinates for H and monoclinic/triclinic lattices carthesian - the "h" in the UG seems to be a typo In SRC_kgen/birken.text: USE of klist in inilpw.f of SRC_lapw1 ------------------------------------- ... >>>>> orthogonal lattices ... << k-points in scaled cartesian coord. [2pi/a,2pi/b,2pi/c] >> >>>>> non-orthogonal lattices ... << k-points in fractional coordinates [b1,b2,b3] >> As Ron mentioned, there is the if statement (SRC_lapw1/prtkpt.F) that converts the 'CONVENTIONAL reciprocal vectors' (of the b-centered cell) to the 'PRIMITIVE reciprocal vectors'. This does seem to suggest that SRC_lapw1/inilpw.f reads 'CONVENTIONAL reciprocal vectors', or Conventional-ITA by Bilbao Crys. Server, for the C(monoclinic) lattice. If the xcrysden output for C(monoclinic) needs to be CONVENTIONAL instead of PRIMITIVE, it should be easy to change in xcrysden-1.5.53/F/getintcoor.f. On 10/29/2012 6:55 PM, Ronald Cohen wrote: > > On Mon, Oct 29, 2012 at 8:54 PM, Ron Cohen <rcohen at ciw.edu > <mailto: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 6:49 PM, Ronald Cohen > <cohen at gl.ciw.edu <mailto: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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121109/d8f6614d/attachment.htm>