Dear wien2k users.
Please help me to get an answer to my query about optical properties with and
without SOC effect for no-magnetic compound? I tried calculations (wien2k) with
these steps (shown bellow) but epsillon2 has values larger by a factor of 2,
compared with those obtained without soc effect. the steps are:1) run_lapw +
save_lapw (a regular SCF + save)
2) initso_lapw + run_lapw -so (SCF to take SOC effect)
3) x kgen, x lapw1, x lapwso (for denser k mesh)
4) x lapw2 -fermi -so (replace TOT with fermi)
5) edit case.inop + x optic -so6) edit case.injoint + x joint7) edit
case.inkram + x kram ******************************************************
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
_______________________________________________
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