Re: [Wien] Confusion about DOS

2021-11-27 Thread shamik chakrabarti 
The material is a cubic spinel...

On Sat, Nov 27, 2021, 22:56 shamik chakrabarti 
wrote:

> Is it 2x2x1
>
> On Sat, Nov 27, 2021, 21:45 shamik chakrabarti 
> 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 
>> 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  on behalf of
>>> shamik chakrabarti 
>>> 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 >> > 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 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. 0.37   0.0208
>>> > case.outputtdn:  0.00886   851.95  46. 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
>>> > mailto:fabien.t...@tuwien.ac.at>
>>> >
>>> >  > > 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>
>>> >  >? Try
>>> >  > to execute tetra with a reduced (or no) broadening.
>>> >  >
>>> >  > 
>>> >  > From: Wien >> wien-boun...@zeus.theochem.tuwien.ac.at>
>>> > > wien-boun...@zeus.theochem.tuwien.ac.at>>
>>> >  > > wien-boun...@zeus.theochem.tuwien.ac.at>
>>> > > wien-boun...@zeus.theochem.tuwien.ac.at on behalf of
>>> >  > shamik chakrabarti >>

Re: [Wien] Confusion about DOS

2021-11-27 Thread shamik chakrabarti 
Is it 2x2x1

On Sat, Nov 27, 2021, 21:45 shamik chakrabarti 
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 
> 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  on behalf of shamik
>> chakrabarti 
>> 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 > > 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 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. 0.37   0.0208
>> > case.outputtdn:  0.00886   851.95  46. 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
>> > mailto:fabien.t...@tuwien.ac.at> > 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>
>> >  >? Try
>> >  > to execute tetra with a reduced (or no) broadening.
>> >  >
>> >  > 
>> >  > From: Wien > wien-boun...@zeus.theochem.tuwien.ac.at>
>> >  wien-boun...@zeus.theochem.tuwien.ac.at>>
>> >  >  wien-boun...@zeus.theochem.tuwien.ac.at>
>> >  wien-boun...@zeus.theochem.tuwien.ac.at on behalf of
>> >  > shamik chakrabarti > shamik15041...@gmail.com>
>> > >
>> >  >  shamik15041...@gmail.com>
>> >

Re: [Wien] Confusion about DOS

2021-11-27 Thread shamik chakrabarti 
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  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  on behalf of shamik
> chakrabarti 
> 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  > 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 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. 0.37   0.0208
> > case.outputtdn:  0.00886   851.95  46. 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
> > mailto:fabien.t...@tuwien.ac.at>  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 >
> >  >? Try
> >  > to execute tetra with a reduced (or no) broadening.
> >  >
> >  > 
> >  > From: Wien  wien-boun...@zeus.theochem.tuwien.ac.at>
> > >
> >  > 
> >  >  > shamik chakrabarti  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

Re: [Wien] Confusion about DOS

2021-11-27 Thread Tran, Fabien 
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  on behalf of shamik 
chakrabarti 
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 
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 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. 0.37   0.0208
> case.outputtdn:  0.00886   851.95  46. 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
> 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
>  >? Try
>  > to execute tetra with a reduced (or no) broadening.
>  >
>  > 
>  > From: Wien 
> mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
> 
> >
>  > 
> 
> 
>   on behalf of
>  > shamik chakrabarti 
> 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

Re: [Wien] Confusion about DOS

2021-11-27 Thread shamik chakrabarti 
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 
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 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. 0.37   0.0208
> > case.outputtdn:  0.00886   851.95  46. 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
> > 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
> >  >? Try
> >  > to execute tetra with a reduced (or no) broadening.
> >  >
> >  > 
> >  > From: Wien  > 
> >  >  > >> on behalf of
> >  > shamik chakrabarti  > 
> >  >  > >>
> >  > 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
> >  > Wien@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
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >  >
> >

Re: [Wien] Confusion about DOS

2021-11-27 Thread Peter Blaha 

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 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.     0.37   0.0208
case.outputtdn:  0.00886   851.95  46.     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
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
 >? Try
 >     to execute tetra with a reduced (or no) broadening.
 >
 >     
 >     From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 >     >> on behalf of
 >     shamik chakrabarti 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
 >     ___
 >     Wien mailing list
 > Wien@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
 >
 > ___
 > Wien mailing list
 > Wien@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

 >

Re: [Wien] Confusion about DOS

2021-11-27 Thread shamik chakrabarti 
Dear Prof. Blaha,

  Answering your question as follows;

On Sat, 27 Nov 2021 at 19:55, Peter Blaha 
wrote:

> No. You have to "understand" your results.
> Once you understand them, you can decide if you neglect something or not.
>
> Is this a calculation with just one k-point ?
>
Yes. It is a calculation with one k point

>
> look into case.outputt
>

Near Fermi Energy:
case.outputtup:  0.00086   664.55  40. 0.37   0.0208
case.outputtdn:  0.00886   851.95  46. 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  > > 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 ? Try
> > to execute tetra with a reduced (or no) broadening.
> >
> > 
> > From: Wien  > > on behalf of
> > shamik chakrabarti  > >
> > 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
> > Wien@zeus.theochem.tuwien.ac.at  Wien@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
> > <
> 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
> >
> > ___
> > Wien mailing list
> > Wien@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
> >
>
> --
> --
> 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien@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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Re: [Wien] Confusion about DOS

2021-11-27 Thread Peter Blaha 

No. You have to "understand" your results.
Once you understand them, you can decide if you neglect something or not.

Is this a calculation with just one k-point ?

look into case.outputt

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).



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 > 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 ? Try
to execute tetra with a reduced (or no) broadening.


From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti 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
___
Wien mailing list
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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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--
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Confusion about DOS

2021-11-27 Thread 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  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? Try to execute tetra with
> a reduced (or no) broadening.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> 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
> Wien@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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Re: [Wien] Confusion about DOS

2021-11-27 Thread Tran, Fabien 
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? Try to execute tetra with a 
reduced (or no) broadening.


From: Wien  on behalf of shamik 
chakrabarti 
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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] compilation problem

2021-11-27 Thread Peter Blaha 

I think you made everything ok.
You are limited by the memory access (50GB/s with DDR4-3200 memory).

The most recent Intel processors support DDR5 RAM, which boosts the 
memory access from 50 to 77 GB/s. They should be significantly faster 
under full load.


Fast memory is more important than clock frequency.

Am 27.11.2021 um 06:37 schrieb SANDEEP ARORA:

Core i7-11800H


--
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] qtl

2021-11-27 Thread Peter Blaha 
And of course there must be a spin-orbit splitting into 5/2 and 7/2 
(look at your core eigenvalues for l=1 or 2), but they should be 
completely occupied for one spin and thus the total L is zero.


Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:

when talking about the orbital momentum, you missed the difference between 
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be 
completely wrong

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl

Dear all Wien2k users,
  I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions in this 
compound. I considered spin-polarization and spin-orbit coupling in my calculation and 
executed my calculation using PBE+U.
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know that this compound is a 
typical pure spin system. In other words according to the Hund’s rules it has spin magnetic moment S = 
7/2 and orbital moment L = 0. Therefore, about this matter that J=L+s & L-s, J should be equals to 
7/2 in this compound  and  we expected that it can not be seen the splitting of f5/2 and f7/2 in this 
compound. But when we used the "qtl" program, for Qsplit=0 we have DOSs for both f5/2 and 
f7/2, as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as can be seen from 
this link: " https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't 
know why this is happened? While about the electronic configuration of Gd3+,  L should be equal to 
Zero not 3. Would you please, help me to know the difference between L which is considered in 
"qtl" program and L which is computed using Hund's rules for atoms?
Thank you very much
Sincerely yours
Reyhaneh
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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] qtl

2021-11-27 Thread Fecher, Gerhard 
when talking about the orbital momentum, you missed the difference between 
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be 
completely wrong

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions 
in this compound. I considered spin-polarization and spin-orbit coupling in my 
calculation and executed my calculation using PBE+U.
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In other words according to 
the Hund’s rules it has spin magnetic moment S = 7/2 and orbital moment L = 0. 
Therefore, about this matter that J=L+s & L-s, J should be equals to 7/2 in 
this compound  and  we expected that it can not be seen the splitting of f5/2 
and f7/2 in this compound. But when we used the "qtl" program, for Qsplit=0 we 
have DOSs for both f5/2 and f7/2, as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't know 
why this is happened? While about the electronic configuration of Gd3+,  L 
should be equal to Zero not 3. Would you please, help me to know the difference 
between L which is considered in "qtl" program and L which is computed using 
Hund's rules for atoms?
Thank you very much
Sincerely yours
Reyhaneh
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