Core-level shifts for the hybrid functionals
Posted: Tue Sep 10, 2013 3:57 pm
Dear all,
I am interested in calculating core-level shifts in the final state approximation using hybrids. Although it seems to work, I am a bit confused by the message in this 2011 thread, saying that "core level shifts are not implemented for the hybrid functionals (so far)".
As in the above thread, I get the same strange core levels when using PBE0 and the "ICORELEVEL = 1" option with Vasp-5.2.12. However, I would expect that since the hybrids are rightly implemented for ordinary ground state calculations, they would also be correctly implemented for "ICORELEVEL = 2" calculations. So is it correct that there is no problem for such "ICORELEVEL = 2" calculations?
This may be an obvious question, but I just want to make sure.
Many thanks!
I am interested in calculating core-level shifts in the final state approximation using hybrids. Although it seems to work, I am a bit confused by the message in this 2011 thread, saying that "core level shifts are not implemented for the hybrid functionals (so far)".
As in the above thread, I get the same strange core levels when using PBE0 and the "ICORELEVEL = 1" option with Vasp-5.2.12. However, I would expect that since the hybrids are rightly implemented for ordinary ground state calculations, they would also be correctly implemented for "ICORELEVEL = 2" calculations. So is it correct that there is no problem for such "ICORELEVEL = 2" calculations?
This may be an obvious question, but I just want to make sure.
Many thanks!