I have probably overlooked in your conversion when you mentioned whether
you were using a shifted or non-shifted k-mesh; If you happened to have
used a shifted k-mesh in yourperovskites calculation, then you might try
the calculation again with a non-shifted k-mesh during "x kgen":
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
Kind Regards,
Gavin
WIEN2k user
On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
Thanks Prof. Marks for your suggestions.
My system is non-sp and non-SO type.
I didn't do any mistake with k-path as Its a cubic system and its
brillouin zone is very simple.
I do agree with the k-mesh as with very fine mesh narrow band gap
systems may show metallic character.
In one of my case it is happening.
But in a separate case where I didn't change the k-mesh after SCF for
band structure calculation, the band structure should show the same
band gap as I am getting with the grep command. No?
Thanks
Bhamu
On Sat, Sep 10, 2022, 3:11 PM Laurence Marks
<laurence.ma...@gmail.com> wrote:
I can think this can occur in numerous ways, all a minor mistake:
1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the
bands shows a metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.
Just my guesses, I suggest you check carefully. Number 7 is most
likely.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern
University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think
what nobody else has thought" Albert Szent-Györgyi
On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu
<kcbham...@gmail.com> wrote:
Dear Users
Greetings,
I am trying to compute the band structure of some ABX3
perovskites systems with Wien2k_19.2 compiled with intel
compilers.
When I grep the band gap from case.scf, I am getting some
values (~0.7eV) while when I plot the band structure, the VBM
is significantly crossing the Fermi level and the gap between
CBM and VBM is much lesser than the one I grepped from
case.scf file.
In some case, VBM and VBM are overlapping while case.scf file
is showing a clear band gap.
I have updated Fermi energy in case.insp files.
I never faced such an issue in the past.
I am wondering if you would like to help me out.
Regards
Bhamu
_______________________________________________
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
