[CP2K-user] How the Fermi energy level is defined in CP2K?

Matt W mattwa... at gmail.com
Wed Mar 3 15:32:24 UTC 2021

If you use diagonalisation and smearing it is the location of the chemical 
potential to get the correct number of electrons.

For OT / no smearing it is just given as the HOMO energy. At zero 
temperature it is not really defined in that case (anywhere between HOMO 
and LUMO would give same result).

On Sunday, February 21, 2021 at 9:39:44 AM UTC msha... at gmail.com 

> Hello everyone,
> I see in CP2K that the Fermi energy level is set to HOMO energy. I was 
> wondering if this is correct or not. How exactly CP2K compute the Fermi 
> energy level?
> Thanks in advance.
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