Re: [Wien] error in hf+so calculaions

Dear Prof. Gavin Abo Thanks a lot for your kind help. However, I removed all files from the case directory and started with structure file with no warning . I use wien2k_19.1 complied with gfortran in parallel. I used gmax = 16 in inhf and in2 files. In init_hf step The k-mesh was not redused

Re: [Wien] nband_for_case.inhf

Dear Prof. Blaha Thanks a lot for your kind reply. I thought it may be just counting of the raws of the occupied bands in the occupancy column . In fact, I have never used hf functional before and I wanted to test it's effect on the energy gap calculations. Anyway, I deeply thank you for

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,

[Wien] Wien2k for HPC

Dear wien2k team and developers I would like to install wien2k_19 on cluster. However, I asked the team of HPC to not to permit public to use it. It happened but they are not able to execute it from any directory except from wien_root directory How can I execute it from any directory.. I know

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

Dear Prof. Gavin Abo Thanks a lot for your kindness. I will install wien2k_19.1 soon. Kind regards Sincerely yours Tarek Hammad. Get BlueMail for Android On Sep 6, 2020, at 8:52 PM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: Also, consider using the latest