My Community

Dear All,

I wanted to check initial state core levels in hybrid calculations and compare them with the results from GGA calculations, however I found there was some wrong in hybrid calculations.

For example, the core level of O1s is usually around -500 eV from GGA calculation, while it is just around -70 eV in hybrid calculation.

Is it a bug in HSE06 or core level routine?

Zhenhua


<span class='smallblacktext'>[ Edited ]</span>

core level shifts are not implemented for the hybrid functionals (so far)

I'm following up this old poster and to check whether core level shift calculation has been implemented for the hybrid functional. I ask it because one paper (http://dx.doi.org/10.1063/1.4889919) has reported core level shifts calculated using vasp-PBE0. Also, the authors shown hybrid PBE0 can improve core level shifts in comparison with PBE. Thanks!

Zhenhua

The implementation of the core-level shift code was not extended to hybrid functionals.
Contact the authors of the paper if their code is available for other researchers.