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
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
