Re: [Wien] Optic with and without SO

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

Re: [Wien] Optic with and without SO

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.

Re: [Wien] Optic with and without SO

Thanks for your response. The calculation was done without SP in the 2 cases.  ** 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

Re: [Wien] Optic with and without SO

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

[Wien] The correlation and exchange formulas of potential and energy for PBE functional

Dear wien developpers I need the formulas of the correlation and exchange potentials and energies (Pc, Px, Ec and Ex) for the functional PBE implemented in the wien2k code . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN

[Wien] Optic with and without SO

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