Why don‘t you just tell your structure ? Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Samstag, 10. September 2022 13:20 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] contradictory band gap in case.scf and band.agr 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<mailto: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<mailto: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<mailto: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<mailto: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
