[Wien] Spin-orbit band gaps with PBE, PBEsol and TB-mBJ functional:

advance. Regards E. Narsimha Rao -- *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

[Wien] how spin orbit interactions included in our wien2k code?

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 propertie

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear Prof.Peter Blaha, *Gavin Abo * and all As you all know from my previous mails, I am trying to calculate optical properties of HgI2 and a lead based compound. Based on your suggestions I did calculations for HgI2. With out RLO's I did the optical properties calculation with inclusion of spin

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear Prof.Peter Blaha, *Gavin Abo * and all As you all know from my previous mails, I am trying to calculate optical properties of HgI2 and a lead based compound. Based on your suggestions I did calculations for HgI2. With out RLO's I did the optical properties calculation with inclusion of spin

[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

Dear *Gavin Abo * *As you suspected, yes I have RLO for two atoms in my case.inso filehere is my file..WFFIL4 0 0 llmax,ipr,kpot-10 1.5Emin, Emax0 0 1 h,k,l (direction of magnetization) 2 number of

[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

Dear Prof. Peter Blaha Thank you very much for your quick and kind response... I did the optical properties calculations with inclusion of spin orbit interactions for HgI2 compound.as you suggested i did x kgen -p,x lapw1 -p, x lapwso -p, x lapw2 -fermi -so -p.up to this step calculation w

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear Prof.Peter Blaha Thank you very much for your quick response... I fallowed the suggestion that you have given...my problem calculation of DOS with inclusion of spin orbit interaction solved but optical properties calculation with spin orbit interaction giving the fallowing error... when I

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear all I calculated DOS for a lead based compound with the inclusion of spin orbit interaction successfully by doing the fallowing steps 1. x kgen 2. x lapw1 3. x lapw2 -qtl -so -p 4. x tetra -so -p Then after I am trying to calculate optical properties of a Pb based compound with inclusion of

[Wien] irrep_1.error,irrep.error

Dear Wien2k Experts and Users, I am trying to calculate electronic band structure and DOS by inclusion of non-spin polarized spin-orbit interactions in my calculations for a lead(Pb) based compound.In the process, initso_lapw was successfully completed with all default settings.But while doing ca