Why not running both at the same time (runsp_lapw -so -orb)? Is there any
problem about it?
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:
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