How the Fermi energy level is defined in CP2K?

[mshakiba.k...@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.

[Matt W]

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).

[mshakiba.k...@gmail.com]

Dear Matt,

Thank you very much for your response.