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

[Jan Oliver Oelerich]

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
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Mail : jan.oliver.oelerich at physik.uni-marburg.de
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