[Wien] Confusion about DOS
shamik chakrabarti
shamik15041981 at gmail.com
Sat Nov 27 18:27:54 CET 2021
The material is a cubic spinel...
On Sat, Nov 27, 2021, 22:56 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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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>>> Wien at zeus.theochem.tuwien.ac.at>
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>>> Wien at zeus.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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>>> > >
>>> >
>>> > --
>>> >
>>> --------------------------------------------------------------------------
>>> > 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
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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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