No, With GGA it is OK. It may be the problem that k-mesh is not dense
enough.
Thanks a lot sir for you kind guidance.
Regards
Peeyush
On Mon, Nov 25, 2019 at 12:55 PM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> I am Sorry, I used "-hf" there. But I forgot to write it here.
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem in Bandstructure plot
I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put
correct :FER value in case.insp
On Sat, Nov 23, 2019 at 10:41 PM Peeyush kum
I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put
correct :FER value in case.insp
On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Tran, Fabien,
> My system is semiconducting system having band gap 2 eV.
>
> Thanks and
use in
case.insp.
From: Wien on behalf of Peeyush kumar
kamlesh
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir,I used
following commands:1. init_lapw -p2
...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem in Bandstructure plot
Dear Bhamu Sir,
I used following commands:
1. init_lapw -p
2. run_lapw -p
3. init_hf_lapw -p
4. run_lapw -p -hf
5. Then create case.klist_band as usual
6. run_bandplothf_lapw -p -qtl
7. edit
Dear Tran, Fabien,
My system is semiconducting system having band gap 2 eV.
Thanks and regards
Peeyush Kumar Kamlesh
On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Users,
> Greetings!
> Generally when we plot bandstructure in WIEN2k, it
Dear Bhamu Sir,
I used following commands:
1. init_lapw -p
2. run_lapw -p
3. init_hf_lapw -p
4. run_lapw -p -hf
5. Then create case.klist_band as usual
6. run_bandplothf_lapw -p -qtl
7. edit case.insp
8. x spaghetti -p
9. plot bandstrucure
So, Is there any need to run lapw2 and spaghetti again?
@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem in Bandstructure plot
Dear Users,
Greetings!
Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0)
just above the valance band. But when i am plotting it for my compound then
fermi level is crossing the valance band. Can you
Hii,
Did you shift the the bands with Fermi?
Use case.insp and put FERMI in this file at and run lapw2 and
spaghetti again.
Regards
Bhamu
On Sat, Nov 23, 2019, 10:46 Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Users,
> Greetings!
> Generally when we plot
Dear Users,
Greetings!
Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef =
0) just above the valance band. But when i am plotting it for my compound
then fermi level is crossing the valance band. Can you please explain the
problem and suggest a solution?
Regards
Peeyush
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