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,
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
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
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