[Wien] optics with -so

Nacir GUECHI guechiphy at yahoo.fr
Sat Jan 14 17:11:35 CET 2017


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/
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