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 : [email protected]
Web : http://academics.oelerich.org
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