Sir, I want to confirm one thing that is it possible that if we use same crystal structure for different potential functionals in Wien2k, then we can get change in the nature of band gap (Direct B.G. change into Indirect B.G.). Thanks
On Tue, Dec 17, 2019 at 2:19 AM Peeyush kumar kamlesh < peeyush.physik....@gmail.com> wrote: > Thank you so much sir. > > On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, < > peeyush.physik....@gmail.com> wrote: > >> Hi F. Tran sir, >> Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV >> (direct) from spaghetti. >> I did not get any error message. Still I am not satisfied with the >> calculations. Also I don't have any reference that changing potential >> functionals causes change in the nature of band gap. >> >> Regards >> Peeyush Kamlesh >> >> On Mon, 16 Dec 2019, 9:06 pm Peeyush kumar kamlesh, < >> peeyush.physik....@gmail.com> wrote: >> >>> Dear Wien2k users, >>> When I run Scf calculations by using pbe potential i got direct bandgap, >>> while when i run the same using hybrid functional then I got indirect band >>> gap. Also value of band gap in scf2hf file and bandgap obtained by >>> bandstructure are not same. The command which i used are as follows: >>> >>> 1) create case.klist_band as usual >>> >>> 2) run_bandplothf_lapw -qtl -p >>> >>> 3) x spaghetti -hf -p >>> >>> >>> Kindly help me to identify and resolve the error. >>> >>> >>> Thank you! >>> >>> Peeyush Kamlesh >>> >>
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