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

msha...@gmail.com mshakiba.... at gmail.com
Wed Mar 3 19:29:14 UTC 2021

Dear Matt,

Thank you very much for your response. 

On Wednesday, March 3, 2021 at 7:02:24 PM UTC+3:30 Matt W wrote:

> 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 
> wrote:
>> 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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