[Wien] Problem in Bandstructure plot

[Tran, Fabien]

You forgot -hf option with spaghetti:

x spaghetti -p -hf

Also, make sure that it is the last value of :FER in case.scf that you use in case.insp.



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at 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 case.insp
8. x spaghetti -p
9. plot bandstrucure
So, Is there any need to run lapw2 and spaghetti again?

Thanks and regards

Peeyush Kumar Kamlesh

On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com<mailto:peeyush.physik.rku at gmail.com>> wrote:
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 Kumar Kamlesh
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