[Wien] about some output files from wien2k

[Peter Blaha]

> I am trying to interface some output files from wien2k (.vcoul, .r2v,
> clmsum and .corewavefunction) with a home-made code (this code is much
> much simpler and trivial with respect to the big purposes of wien2k) .
>
> - is it possible to split out these files directly when running run_lapw ?
> (without passing through lapw5, or xspec, or telnes)

The files you were mentioning can all be obtained also during scf. (Most 
of them are actually NOT produced by lapw5,xspect,...)
It requires to set   "R2V" in case.in0 or activate the core-wf printing 
in case.inm. These switches are "off" by default, but can be activated 
anytime.
clmsum is anyway the main output of an scf calculation.

PS: I doubt that other FLAPW codes have the same output format.

> - are you aware if there is any way to obtain such files (in the same
> format as they are printed by wien2k), by one of the others FLAPW
> codes somehow interfaced with wien2k, working either in
> TDDFT-bootstrap (elk) or G0W0 (exciting) ?
> I have checked some web sites and I did not find any precise comments
> about "same output of wien2k" or things like that. Maybe my thought
> that all these tools had somehow similar output files was wrong.
>
> Thank you very much in advance
> Fabiana
>
> VUB, Brussels
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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