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 > "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 >> > _______________________________________________ > 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 >
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