[Wien] Optics with Custom K-mesh

[Polatkan, Sascha]

Greetings,


I would like to calculate "Im(Eps)" for a custom k-mesh. My band structure contains linear intersections, which are simply overlooked by the Optics module, so I want to create a mesh, which is denser around those intersections.

I'm able to define my custom k-mesh just fine, but the case.kgen file has a structure that I do not understand. According to the user guide, it is used to define tetraeders. Not using the TETRA switch in case.in2c will let me calculate "x lapw2 -fermi" without having any case.kgen file (which otherwise throws an error), but I get stuck now at "x joint", which requires a properly defined case.kgen file again.

Is there a command to generate the tetraeders for my custom mesh? Wien2k only gives me the option to execute "x kgen", which defines both the mesh and the tetraeders.


Kind regards,

Sascha Polatkan.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220904/2178db0e/attachment.htm>