[Wien] Confusion about DOS
shamik chakrabarti
shamik15041981 at gmail.com
Sat Nov 27 18:26:04 CET 2021
Is it 2x2x1
On Sat, Nov 27, 2021, 21:45 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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.tran at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
>> chakrabarti <shamik15041981 at 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 <pblaha at theochem.tuwien.ac.at
>> <mailto:pblaha at 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.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at> <mailto:
>> fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>>
>> > > <mailto:fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at
>> >
>> > <mailto:fabien.tran at tuwien.ac.at<mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:
>> wien-bounces at zeus.theochem.tuwien.ac.at>
>> > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
>> wien-bounces at zeus.theochem.tuwien.ac.at>>
>> > > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
>> wien-bounces at zeus.theochem.tuwien.ac.at>
>> > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
>> wien-bounces at zeus.theochem.tuwien.ac.at>>>> on behalf of
>> > > shamik chakrabarti <shamik15041981 at gmail.com<mailto:
>> shamik15041981 at gmail.com>
>> > <mailto:shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>>
>> > > <mailto:shamik15041981 at gmail.com<mailto:
>> shamik15041981 at gmail.com>
>> > <mailto:shamik15041981 at gmail.com<mailto:shamik15041981 at 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
>> > > _______________________________________________
>> > > Wien mailing list
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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: blaha at theochem.tuwien.ac.at<mailto:
>> blaha at 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
>> >
>> > _______________________________________________
>> > Wien mailing list
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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<mailto:blaha at 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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