[Wien] Error in Bandstructure with hf

[Peeyush kumar kamlesh]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191216/ece1efd4/attachment.html>