Dear developers,
Inorder to converge the gap from GW calculation, Can I choose a particular k point (point at which gap occurs) and bands around the fermi level to check the convergence of the gap with respect to different parameters like BndsRnXp, GbndRnge. While changing these parameters to a higher value, Do I need to do a new DFT calculation for these higher values or simply, I can change in the input file of GW run.
testing convergence of gap obtained using GW w.r.t parameter
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
-
- Posts: 96
- Joined: Wed Oct 23, 2019 5:52 am
testing convergence of gap obtained using GW w.r.t parameter
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: testing convergence of gap obtained using GW w.r.t param
Answer to same question poster here:
viewtopic.php?t=1647
viewtopic.php?t=1647
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/