[Wien] SO+HF calculations

[Microsoft.com team]

Dear Prof. Gavin
Thanks a lot for your help.


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On Mar 17, 2021, at 6:17 AM, Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at 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 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] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18305.html

On 3/16/2021 5:48 PM, Tarek Hammad wrote:
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 -hf

        5- run_lapw -hf

Thanks a lot for your help.

Kind regards

Dr. Tarek Hammad.

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