[Wien] Optic with and without SO
Nacir GUECHI
guechiphy at yahoo.fr
Sat Jan 14 14:18:54 CET 2017
Hi.how to do optic with soc for no-magnetic compound?i tried 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:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* edit case.inop + x optic -so* edit case.injoint + x joint* 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/
Le Samedi 14 janvier 2017 14h13, Nacir GUECHI <guechiphy at yahoo.fr> a écrit :
Hi.how to do optic with soc for no-magnetic compound?i tried 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:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x kram
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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/
Le Vendredi 13 janvier 2017 21h21, Nacir GUECHI <guechiphy at yahoo.fr> a écrit :
1-For the 1st case (without SO): i did a usual mbj calculations for a no-magnetic compound:
- for the band structure the last valence band is indexed: 86 (which is logical with the number of valence electrons=172).- for epsillon2 the max is around 4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw then: initso_lapw, run_lapw -so to take so effect:- for the band structure the last valence band is indexed: 172.
- the max of epsillon2 is around 9.
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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/
Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr> a écrit :
Could you give more details ... for instance the sequence of calculations you did to obtain epsilon2 in both cases.
Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
Thanks for your response. The calculation was done without SP in the 2 cases.
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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/
Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr> a écrit :
I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO.
Cheers Xavier
Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My query: is this normal ? which case we should take?
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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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