No, I said the calculated gal is ~0.3eV less then the reported gap: HSE.
I tested this on more than 10 systems and in each case obsessed this band gap discrepancy. Regards Bhamu On Feb 8, 2018 3:05 PM, <t...@theochem.tuwien.ac.at> wrote: > A band gap of 0.3 eV is very small and a change of lattice constant may > be enough to close the band gap. > > On Thursday 2018-02-08 10:30, Dr. K. C. Bhamu wrote: > > Date: Thu, 8 Feb 2018 10:30:29 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >> Subject: Re: [Wien] a note on lattice parameter optimization >> >> Yes, I used PBESol followed by mBJ. >> >> On Feb 8, 2018 2:28 PM, <t...@theochem.tuwien.ac.at> wrote: >> Hi, >> >> Did you use mBJ to calculate the band gap in both procedures? >> >> FT >> >> On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote: >> >> Date: Thu, 8 Feb 2018 09:35:08 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users < >> Wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] a note on lattice parameter optimization >> >> Hello, >> >> Using experimental lattice parameters(a Ang), I optimized the >> structure with two options. >> >> 1. Directly optimized the structure without min_lapw ... and >> the optimized lattice parameters are in the vicinity of Exp a (~0.01 Ang >> accuracy) and the calculated band gap (from mBJ2) is in agreement with >> reported value ~0.3 eV less. >> >> 2. First relaxed the structure and then optimized this relaxed >> structure (without min_lapw ....). In this case the optimized lattice >> parameters are reduced by ~0.05 Ang and the band gap vanished or largely >> reduced. >> >> >> Why is the second way of doing band structure not working? >> >> I tested it on many systems. In some case system became metal >> and in some cases band gap largely reduced when I used the fully relaxed >> structure for optimization. >> >> >> Thanks, >> >> >> 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/wi >> e...@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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