[QE-users] Calculate Kohn-Sham eigenvalues for core states

[Jan Oliver Oelerich]

Hi, just some additional info:

The theory is outlined (for PAW pseudos) here: 
https://wiki.fysik.dtu.dk/gpaw/devel/eigenvalues_of_core_states.html

And the VASP link I forgot in my first mail is this:
[1] 
https://cms.mpi.univie.ac.at/vasp/vasp/ICORELEVEL_tag_core_level_shifts.html

Cheers

On 3/14/18 1:50 PM, Jan Oliver Oelerich wrote:
> Hi PW forum.
> 
> After a successfully converged SCF calculation, is it possible to 
> extract/calculate the KS eigenvalues for all (or some of) the (PAW) core 
> states? I'm trying to mimic the same behaviour as the "ICORELEVEL = 1" 
> tag in VASP [1], which (in VASP) simply results in the output of the 
> core level eigenvalues:
> 
> ==============
> the core state eigenenergies are
>     1-  1s -10220.3500  2s  -1253.7571  2p  -1090.2214  3s   -139.7294 
> 3p    -90.4595
>     2-  1s -10220.3500  2s  -1253.7571  2p  -1090.2214  3s   -139.7294 
> 3p    -90.4595
> ==============
> 
> and so forth. Can I do something like that with QE? I know, that 
> somewhere in initial_state.x, the core potential is evaluated, but I 
> don't really see the connection to my problem (especially, since in 
> initial_state.x, an excited configuration is expected).
> 
> Cheers,
> Jan
> 
> 
> 

-- 
Dr. Jan Oliver Oelerich
Faculty of Physics and Material Sciences Center
Philipps-Universität Marburg

Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
Phone: +49 6421 2822260
Mail : jan.oliver.oelerich at physik.uni-marburg.de
Web  : http://academics.oelerich.org