[Wien] Problem in Bandstructure plot

[Tran, Fabien]

The other possibility is that the k-mesh that you used during the SCF calculation is not dense enough

to catch the valence band maximum (VBM), which means that :FER in case.scf is below the real value of the VBM.

This may be particularly the case if the VBM is not at a high-symmetry k-point and/or you used a shifted k-mesh.

Then, for band plotting you caught the VBM such that Ef=0 is below the VBM on the plot.


Do you have the same problem with GGA calculation?


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
Sent: Monday, November 25, 2019 8:25 AM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at 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 kumar kamlesh <peeyush.physik.rku at gmail.com<mailto:peeyush.physik.rku at gmail.com>> wrote:
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.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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