[Wien] about some output files from wien2k

[Fabiana Da Pieve]

Dear Prof. Blaha

thank you very much for your answer, but...

1) for the printing of specific corewavefunction maybe you meant to
activate the printing option in .inc, and not .inm , right ?
I do NOT see the way to switch on such printing option in .inm

2) About other flapw codes, ok, I thought that the other two codes
were somehow born as "branch" of wien2k...and so I have the hope of
some similarity with the output of wien2k.
Then, forgetting about TDDFT-bootstrap or G0W0, is there any
application of mBJ on organic molecular crystals ?

I have checked a bit over google, and did not find anything
(neglecting vdW corrections would be ok for me....)

Thank you very much in advance
Fabiana




2013/6/20, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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