core state eigenenergies

Message

rgc · #1 Post by **rgc** » Thu Oct 02, 2008 2:29 pm

Hi,

I have printed the core state eigenergies after my single point calculation, using:

ICORELEVEL = 1

and I see that the core levels of one atom are not the same as the core levels of another atom of the same species, described by the same PAW. I was expecting to see the same core levels in the two atoms, as the calculation is frozen-core... Why is it not so?

Sorry if this question is a bit stupid...

#2 Post by **admin** » Fri Oct 03, 2008 2:29 pm

the shifts of the core levels in different chemical environment are included in the core level energies as written in OUTCAR

rgc · #3 Post by **rgc** » Tue Oct 14, 2008 5:48 pm

so, if I understand well, these are not the frozen core levels employed during the calculation, but some sort of a-posteriori re-calculated levels.

If this is correct, is there any way to print the original frozen core levels? Thanks!

#4 Post by **admin** » Wed Oct 15, 2008 9:54 am

I suggest to set ICHAGR=12 for this purpose (just the superposition of the atomic charge densities, without further update (to the electronic selfconsistent solution)