Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Hello again I have found the procedure for DFT+U and I have deduct that for onsite hybrid as follows and I want to know if it's correct: - *Band Structure* 1. copy case.klist (case= hcp,fcc,bcc,sc) 2. copy case.insp and enter the value of Efermi in case.scf2 3. verify Emin Emax

[Wien] optics with -so

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

[Wien] How to calculate Band structure and DOS by the onsite hybrid method

Dear wien users What's the procedure used to calculate the band structure and DOS using the onsite hybrid method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

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

Thank you Mr Boulet for you reply. I have already done this search and I couldn't find the formulas implemented in the wien2k code for the functional PBE. Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

Re: [Wien] Optic with and without SO

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

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

Hello, just google « pbe density functional » and you will get the reference to the relevant paper. Best regards, Pascal Le 13 janv. 2017 à 19:46, Abderrahmane Reggad a écrit : > Dear wien developpers > > I need the formulas of the correlation and exchange potentials