[Wien] Optics with Custom K-mesh

[Peter Blaha]

The joint program relies on a tetrahedral k-mesh as produced by   x kgen

If you want to use another mesh, you would have to write your own BZ 
integration for a joint-density of states, or you can try to write your 
own case.kgen  file.  This file contains basically the definition of the 
tetrahedra by giving the 4 vertices of each tetrahedron. For details you 
would need to look into the code and re-engineer this.

PS: I would simply use a very dense k-mesh everywhere. Wien2k has 
basically no restrictions on the number of k-points and since this is 
non-selfconsistent, it is a one-shot calculation.

PPS: You may look into   Woptic (see unsupported software). This code 
uses an automatically adaptive k-grid and should be compatible with wien2k.

Am 04.09.2022 um 18:51 schrieb 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.
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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