Dear Dr. Tran,
How to set the number of k points to 4 as there are
three variables nx, ny, nz?
On Sat, 27 Nov 2021 at 21:34, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote:
> It would be a wrong procedure. There is no option -hf with lapw1.
> "x hf -up" and "x hf -dn" after the two "x lapw1" are missing.
> Also, for a hybrid or Hartree-Fock calculation the scripts run(sp)_lapw do
> a few
> more things (like additional "x lapw2" and some "mv" and "cp") that are
> necessary.
>
> The correct procedure would be:
> (1) save_lapw case_1kpoint
> (2) run_kgenhf_lapw -newklist (for 4 kpoints)
> (3) runsp_lapw -hf -newklist -i 1 (just one iteration)
> (4) x lapw2 -hf -qtl -up
> (5) x lapw2 -hf -qtl -dn
> (6) x tetra -hf -up
> (7) x tetra -hf -dn
>
> Anyway, maybe you don't need to replot the DOS with more k-points. Your
> DOS with 1 k-point should be ok
> since your cell is large.
>
> ________________________________________
> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik
> chakrabarti <shamik15041...@gmail.com>
> Sent: Saturday, November 27, 2021 4:22 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Confusion about DOS
>
> Dear Prof. Blaha,
>
> I have 56 atoms supercell & it is converged with one
> k-point. In this regard should I do the following;
> (1) save_lapw case_1kpoint
> (2) run_kgenhf_lapw for 4 kpoints
> (3) x lapw1 -hf -up
> (4) x lapw1 -hf -dn
> (5) x lapw2 -hf -qtl -up
> (6) x lapw2 -hf -qtl -dn
> (7) x tetra -hf -up
> (8) x tetra -hf -dn
>
> Looking forward to hearing from you.
>
> with regards,
>
>
> On Sat, 27 Nov 2021 at 20:40, Peter Blaha <pbl...@theochem.tuwien.ac.at
> <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
> > Is this a calculation with just one k-point ?
> >
> > Yes. It is a calculation with one k point
>
> Then everything is clear.
>
> Obviously, with one k-point in the BZ one cannot use the tetrahedra
> method. There are no bands (E as funktion of k), but just one eigenvalue
> "per band". In principle, your DOS consists of a number of
> delta-functions. So tetra switches automatically to a broadening method
> (Gaussian by default) with some broadening (see description of tetra and
> case.int<http://case.int> in UG).
> With a broadening method of course also your VBM (CBM) will be broadened
> and this is what you see in the DOS.
>
> Of course, a single k-point calculation is valid only for very large
> supercells....
>
> >
> >
> > look into case.outputt
> >
> >
> > Near Fermi Energy:
> > case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208
> > case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244
> >
> >
> > These are data without broadening and you should see how many
> electrons
> > (integral of DOS, 3rd column) are up to EF.
> >
> > In addition, check out the :BAND ranges in scf2
> > You should see a correspondence of those with the DOS (in Ry).
> >
> > There are 217 bands
> >
> > Looking forward to your response.
> >
> > with regards,
> >
> >
> > Am 27.11.2021 um 14:08 schrieb shamik chakrabarti:
> > > Yes, the gap 2.875 eV is the value found from SCF. I have tried
> with
> > > broadening 0.001 & also with 0.000...however, it shows no
> > improvement.
> > > Is it due to numerical noise & can be neglected?
> > >
> > > On Sat, 27 Nov 2021 at 18:30, Tran, Fabien
> > <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at> <mailto:
> fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>>
> > > <mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>
> > <mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>>>>
> wrote:
> > >
> > > Is 2.875 eV the value of :GAP in case.scf? If yes, it looks
> > like if
> > > the Fermi energy
> > > is not placed correctly on the DOS, because the gap between
> the
> > > valence and
> > > conduction band seems to be close to 2.875 eV.
> > > Could it be due to the broadening in case.int<http://case.int
> >
> > <http://case.int> <http://case.int <http://case.int>>? Try
> > > to execute tetra with a reduced (or no) broadening.
> > >
> > > ________________________________________
> > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at>
> > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at>>
> > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at>
> > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at>>>> on behalf of
> > > shamik chakrabarti <shamik15041...@gmail.com<mailto:
> shamik15041...@gmail.com>
> > <mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>>
> > > <mailto:shamik15041...@gmail.com<mailto:
> shamik15041...@gmail.com>
> > <mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>>>>
> > > Sent: Saturday, November 27, 2021 7:54 AM
> > > To: A Mailing list for WIEN2k users
> > > Subject: [Wien] Confusion about DOS
> > >
> > > Dear Wien2k users,
> > >
> > > I have plotted DOS for material with
> > converged
> > > SCF using HSE06. I got a bandgap of 2,875 eV. However, in the
> > > plotted DOS it can be seen that a small amount of DOS from the
> > > valence band is crossing the Fermi energy. I have attached
> > the plot
> > > to this mail.
> > >
> > > Is this crossing can be neglected or I should have to change
> some
> > > other parameters like broadening etc.
> > >
> > > with regards,
> > >
> > > --
> > > Dr. Shamik Chakrabarti
> > > Research Fellow
> > > Department of Physics
> > > Indian Institute of Technology Patna
> > > Bihta-801103
> > > Patna
> > > Bihar, India
> > > _______________________________________________
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> > >
> > >
> > >
> > > --
> > > Dr. Shamik Chakrabarti
> > > Research Fellow
> > > Department of Physics
> > > Indian Institute of Technology Patna
> > > Bihta-801103
> > > Patna
> > > Bihar, India
> > >
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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: bl...@theochem.tuwien.ac.at<mailto:
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> >
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > _______________________________________________
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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: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
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>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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