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, < [email protected]> 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 >
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
