how to get vacuum level and Fermi level for GW band structure

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Locked
mjakhar7665
Posts: 7
Joined: Tue Jan 19, 2021 11:12 am

how to get vacuum level and Fermi level for GW band structure

Post by mjakhar7665 » Thu Feb 18, 2021 12:38 pm

Hello sir,
i am new in yambo,
i want to calculate the vaccum level for and fermi energy level for 2D semicondutor using gw calculation.

In "o.interpolated.bands" file the band lines is shited to Zero ?
Mukesh Jakhar
Central University of Punjab
Bathinda India
Top
User avatar
Daniele Varsano
Posts: 4209
Joined: Tue Mar 17, 2009 2:23 pm
Contact:
Contact Daniele Varsano

Re: how to get vacuum level and Fermi level for GW band structure

Post by Daniele Varsano » Tue Feb 23, 2021 10:41 am

Dear Mukesh,
as you noticed Yambo shift the valence band maximum to zero, the Fermi energy is taken from the QE ground state calculation and reported in the
report file.

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/
Top
User avatar
Davide Sangalli
Posts: 641
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
Contact:
Contact Davide Sangalli

Re: how to get vacuum level and Fermi level for GW band structure

Post by Davide Sangalli » Tue Mar 02, 2021 12:41 pm

I think it is not possible to define the vacuum level for an extended system.
You can just for isolated 0D systems.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
Top
Locked

Return to “Yambo old versions”