Dear Sylwia
I will give you a chemist answer, which appears to work properly in many
cases.
If you have 3d elements, the crystal field (CF) is usually larger than
SOC, thus I will do first orb, and then include SO.
If you have 4f elements, the SOC is usually larger than the CF, thus I
will do first SO and then add orb.
It is not a general recipe. It must be adapted to the system and you
have to try.
Best Regards
Xavier
Le 20/03/2018 à 18:01, Sylwia Golab a écrit :
Dear Mr Blaha and others,
my question seems to be trivial and I am sorry about that, but I
cannot find clear answer:
what should we do first: calculations with SOC (without orb) and then
include orb or calculations with orb (without SOC) and then include SOC?
Best regards,
Sylwia
_______________________________________________
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
_______________________________________________
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
