Re: [Wien] SO+HF calculations

Dear Prof. Gavin Thanks a lot for your help. Get BlueMail for Android On Mar 17, 2021, at 6:17 AM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on page 53 under Spin-orbit coupling

Re: [Wien] SO+HF calculations

Dear Prof. Blaha Thanks a lot for your help. Get BlueMail for Android On Mar 17, 2021, at 9:56 AM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: No, your commands are not ok. I would like to run SO + hf calculations for semiconducting material , so,

Re: [Wien] SO+HF calculations

No, your commands are not ok. I would like to run SO + hf calculations for semiconducting material , so, I ask about the steps of computations         1- Normal PBE initialization and scf run.     2- Initi_so         3- run_lapw -so So far ok. (always do a PBE (+so) calculation

Re: [Wien] SO+HF calculations

I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on page 53 under Spin-orbit coupling has: run(sp)lapw -hf -so... I'm not seeing your command with the combined "-hf -so" options like in the UG and post at [2]. [1]

[Wien] SO+HF calculations

Dear Wien2k team and developers I would like to run SO + hf calculations for semiconducting material , so, I ask about the steps of computations For instance: it could be         1- Normal PBE initialization and scf run.     2- Initi_so         3- run_lapw -so         4- init_lapw