[Wien] Error in Bandstructure with hf

[Tran, Fabien]

Hi,

Your procedure is correct and if no error message appeared, then the result should be ok. It could be that the hybrid functional leads to an indirect band gap.

How different are the band gaps in scf2hf and from spaghetti?


F. Tran


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
Sent: Monday, December 16, 2019 4:36 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in Bandstructure with hf

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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