[Wien] DOS with -hf
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jan 18 17:21:17 CET 2021
The steps are correct.
The comment in the UG just says, that you can also use -p (for
parallelization), but for this you would need a .machines file.
If you don't want parallelization, forget about .machines.
Am 18.01.2021 um 11:11 schrieb djamel slamnia:
> I need help to plot band structure with HF
> According to UG :
> 1. Creat klist band
> 2. Execut run_bandplothf_lapw but in this step They comment (but tout
> still need a filé .machines) ??? How come ?
> 3. Creat case.insp
> 4. x spaghetti -hf
>
> I need correct steps plz. And thanks in advance
> Le vendredi 15 janvier 2021 à 17:24:56 UTC+1, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> a écrit :
>
>
> For hybrid-DFT calculations you cannot run a plain x kgen
>
> Since you never tell us everything you did (did you run lapw1 and hf
> after running kgen ??), it is not so clear how to solve your problem.
>
> In principle you should have saved the calculation before doing
> band structure. If so, just execute restore_lapw
> Then I would run one scf cycle:
> run_lapw -hf
> x lapw2 -hf -qtl
> x tetra -hf
>
> If you want to calculate the DOS with a different (finer) k-mesh, you
> cannot just run x kgen, but follow the procedure in the UG
> (usersguide) using run_kgenhf -newklist and at least one iteration.
>
> You should be able to find this in the UG even without knowing the page
> number. TIPP: Use search in the pdf file viewer.
>
>
> Am 14.01.2021 um 21:53 schrieb 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
> <mailto:pblaha at theochem.tuwien.ac.at>
> > <mailto:pblaha at theochem.tuwien.ac.at
> <mailto: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
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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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