[Wien] SO+HF calculations

[Microsoft.com team]

Dear Prof. Blaha
Thanks a lot for your help.

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On Mar 17, 2021, at 9:56 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:

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 first).  Now:

save_lapw   pbe_so

init_hf            (and not init_lapw -hf  !!!). Here you need to know
how many bands you need and select small, but still decent k-mesh

run_lapw -hf -so       (of course you need both switches when you want
hf+so)


     4- init_lapw -hf

         5- run_lapw -hf

 Thanks a lot for your help.

 Kind regards

 Dr. Tarek Hammad.


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