Dear Gavin Thanks for your reply. I have checked with both the approaches and I am having same problem in both the cases.
On Sat, Sep 10, 2022, 4:24 PM Gavin Abo <gabo13...@gmail.com> wrote: > 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 your perovskites 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 >> "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 >
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