core level from HSE06 and DFT+U

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zhzeng · #1 Post by **zhzeng** » Mon Jan 31, 2011 11:23 am

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>

#2 Post by **admin** » Wed Feb 09, 2011 3:25 pm

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

zhzeng · #3 Post by **zhzeng** » Sun Oct 18, 2015 6:10 am

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

#4 Post by **admin** » Tue Oct 20, 2015 11:48 am

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.

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