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!
Fermi energy correction
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
-
- Posts: 86
- Joined: Thu Nov 26, 2020 2:56 pm
- Contact:
Fermi energy correction
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/
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/
- Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Fermi energy correction
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):
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
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
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/
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/
-
- Posts: 86
- Joined: Thu Nov 26, 2020 2:56 pm
- Contact:
Re: Fermi energy correction
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/
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/