[Wien] parallel case.vector and qtl

[Laurence Marks]

It sounds like you are using "run_lapw" for your calculations. This is for
non-spinpolarized cases, which is correct for many systems. If a material
is magnetic, for instance Fe, then you have to use "runsp_lapw" which will
produce up & dn spins. However, this is twice as slow.

For special non-magnetic cases when you are using an orbital correction
(e.g. for d-electrons) then runsp_c is useful.

Which are you using?

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Dec 1, 2022, 02:54 Tim Williams via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> Greetings,
>
> I’m a very new Wien2k user and I am attempting to calculate DOS and ELNES
> for (mainly) transition metal oxides. I have installed Wien2k 21.1 on a
> single desktop with Intel i7. It’s slow but I hope to move to an HPC
> system. I am using both W2WEB and command line.
>
> Whilst I’m getting results in serial calculations (except that for some
> reason my calculations generate only case.vector and not case.vectordn, but
> I can cp to the correct name), parallel calculations are stalled after the
> SCF as qtl can’t read my separate case.vector_n files. The parallel scf
> seems to execute correctly without errors and generates separate
> case.vector_n files.
>
> All the case.vector_n files (n=1~4) are in the same local directory.
> Running x qtl -p gives the error as follows in qtl.error:
>
> ‘QTL’ - can’t open unit: 10
>
> ‘QTL’ -  filename: ./case.vectordn
>
> ‘QTL’ - status: unknown form: unformatted
>
> In this directory /case/ are 4 vector files, i.e. case.vector_1~4
>
> I have found (in the archive) and applied a patch to qtlpara_lapw,
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
>
> But this had no effect. It appears that qtl is attempting to read only
> non-existant “case.vectordn” rather than the parallel case.vector_1~4 files.
>
> I’d appreciate any advice to help me get parallel calculations working.
> Beginner so please be gentle….
>
> Cheers,
>
> Tim.
>
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