[Wien] TBMBJ calculation for FeO

[tran at theochem.tuwien.ac.at]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13482.html
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13483.html

On Wednesday 2017-02-22 15:30, Subrata Jana wrote:

>Date: Wed, 22 Feb 2017 15:30:25
>From: Subrata Jana <subrata.jana at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] TBMBJ calculation for FeO
>
>Dear Professor,I wan to calculate band gap using TBMBJ functional. But unfortunately after running PBE the
>case.scf2 shows band gap -9999 and metallic. After that when i am running TBMBJ is has also same problem. How to
>calculate FeO band gap using TBMBJ?
>
>with regards,
>Subrata Jana
>
>