[Wien] DOS with -hf

[Serhat Ayık]

In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After
this calculation I did a Bandstructure before DOS. There is no error and
problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS
calculation for denser k-mesh.
How can I solve this problem?
What are UG suggestions? and page number?

Peter Blaha <pblaha at theochem.tuwien.ac.at>, 14 Oca 2021 Per, 22:37
tarihinde şunu yazdı:

> Two tips:
>
> Did you do a bandstructure before the DOS ??  Then the vectorhf file may
> not be on a terahedral mesh.
> Also make sure that you did not change the k-mesh for HF calculations in
> the trivial way only (just x kgen) but follow the UG suggestions.
>
> It looks as if the qtl file has the qtls on a different kmesh !!
>
> Then view case.qtl. Does it look as it should ???
> Do you really have 8311 bands ???  I doubt.
> How many k-points do you have  ?
> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
> you have ?
>
>
> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> > Dear Wien2k users,
> > In DOS calculation with -hf flag,
> >
> > I do this steps
> >
> > x lapw2 -qtl -hf
> >   LAPW2 END
> > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
> >
> > x tetra -hf
> >   qtl-reading error  0.0000000E+00           4  0.9992300
>  0.0000000E+00
> >    0.4996100      0.0000000E+00  0.0000000E+00  0.0000000E+00
>  0.0000000E+00
> >    0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
>  0.0000000E+00
> >    0.0000000E+00  0.0000000E+00  0.0000000E+00 BAND        8311 K=
> >     23
> >   ISORT=           2
> > error reading qtl-file
> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> >
> > Is there any problem "error reading qtl- file" message?
> > If there is a problem, please let me know how I solve this problem?
> >
> > Respects
> >
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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    WIEN2k: http://www.wien2k.at
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