You cannot include RLOs in optical calculations (not supported).
Spin-orbit will be included anyway in the Hamiltonian when running
lapwso. RLO are just a "basis set - enhancement".
It is usually important to enhance the basis set for semicore p-states
with RLOs, but not the valence/conduction band states. And for optical
properties the latter are of more or less only importance (except for
high energies).
On 11/20/2014 02:56 PM, NARSIMHA RAO wrote:
Dear Prof.Pr. Blaha, Dear Wien2k users
I have few basic fallowing queries about the spin orbit interactions in
wien2k.
I am trying to understand about "How spin orbit interactions or coupling
effects were taken in to account in wien2k code for calculating the
band structure and optical properties with RLO's taken into
consideration?" .
Please give some information about What exactly happens In case of
optical properties calculation without inclusion of RLO's in wien2k? I
could not able to found papers which discussed the clear methodology.
Please explain and suggest some important references which will explain
the evolution of Hamiltonian after including the spin orbit interactions
with RLO's.
Thanking you in advance.
--
/With Warm Regards
/
/*Elaprolu.Narsimha Rao,*
/
/Research scholar,/
/Advanced Centre of Research in High Energy Materials,
/
/University of Hyderabad,Andhra Pradesh,India,500046.
/
_______________________________________________
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/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
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
