Thank you so much sir. On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, < [email protected]> 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, < > [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 >> >
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