[Wien] minor filtvec troubles

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Mar 27 19:23:04 CET 2015


Thanks for the report. I will update the code in future release.

Some programs have a "real" and a "complex" version (lapw1 and lapw1c), while
others are identical (mixer or lapw0, lcore).
Depending on that, the corresponding input file have a "c" appended (or not).

Regards

Am 27.03.2015 um 11:36 schrieb Pavel Ondracka:
> Dear Wien2k mailing list,
>
> for some of my cases filtvec was mysteriously failing to open vector
> files even when the vector files were completely valid. It turns out the
> max length for file names in filtvec is 80 characters so if your CASE
> directory is deep enough in in directory structure, it doesn't work
> (this is problem only for vector files, since their path is always
> absolute in def files). Increasing this limit in filtvec.f:5 fixes this.
> Would it be possible to bump this limit up in the stock Wien2k?
>
> Also for cases without the inversion symmetry the expected input file
> for filtvec is CASE.infc, not CASE.inf. Is this a bug or feature? For
> majority of programs (expect lapw1, lapw2 and maybe few more) the input
> files doesn't have to have the "c" ending even for systems without
> inversion symmetry.
>
> Best regards
> Pavel Ondračka
>
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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