Fermi energy correction

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pyadav
Posts: 42
Joined: Thu Nov 26, 2020 2:56 pm
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Fermi energy correction

Post by pyadav » Thu Dec 03, 2020 7:25 pm

Hi,

I'm very new to yambo code. Can someone please help me where to get Fermi energy and how to do fermi energy correction for a G0W0 bandstructure (plot)?

Thank you!
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Fermi energy correction

Post by Daniele Varsano » Fri Dec 04, 2020 6:30 am

Dear Pyadav,
Welcome to the yambo forum.
Please sign your posts with your name and affiliation, this is a rule of the Forum.
Yambo by convention shifts energies setting to zero the valence band maximum. The Fermi energy is anyway reported in the report file in the
section (search the string Fermi Level):

Code: Select all

Energies [ev] & Occupations
and this is read by the Quantum Espresso output.

So you can shift the Kohn-Sham eigenvalues (band structure) by this value and then apply the GW correction.

Best,
Daniele
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/

pyadav
Posts: 42
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: Fermi energy correction

Post by pyadav » Sun Dec 06, 2020 10:18 am

Thank you Dr. Daniele for the reply, it really helped!
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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