[Wien] GAP is not found in case.scf

Fecher, Gerhard fecher at uni-mainz.de
Thu Jul 25 14:01:39 CEST 2024


Hi Burhan,
what makes you sure that a gap exists ?
You do not tell much details, must be very secret.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Burhan Ahmed [burhan.ahmed at aus.ac.in]
Gesendet: Donnerstag, 25. Juli 2024 11:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] GAP is not found in case.scf

Hello everyone , I have converged an scf run and when i try to check the band band gap using grep :GAP command , it shows nothing. I also checked both case.scf and case.scf2 file and found nothing about GAP though FER energy is available.
Any suggestion for this.

I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 parallel cores.



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