Usually you should apply this splitting which is reflected in 2p and 2pp.
However, if it is very large and e.g you are only interested in 20 eV
above the edge, you can also forget it .....
On 06/26/2018 06:57 PM, Tristan de Boer wrote:
Hi,
I had a brief question about the case.inxs SPLIT parameter. For an L23
absorption edge, experimentally there appears to be a ~23 eV split
between the L3 and L2 edges. This appears to be reflected in the :2P and
:2PP core levels in case.scfc. In this case, to properly calculate the
absorption spectra, should I leave the split parameter to be zero, or
should I change it to reflect the separation of the :2P and :2PP core
levels? From the user's guide I suspect the latter, but I'm not
confident in this interpretation.
Best Regards,
Tristan
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
