testing convergence of gap obtained using GW w.r.t parameter

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Bramhachari Khamari
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Joined: Wed Oct 23, 2019 5:52 am

testing convergence of gap obtained using GW w.r.t parameter

Post by Bramhachari Khamari » Tue Nov 05, 2019 12:40 pm

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.
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
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Daniele Varsano
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Re: testing convergence of gap obtained using GW w.r.t param

Post by Daniele Varsano » Thu Nov 07, 2019 9:40 am

Answer to same question poster here:
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/
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