[Wien] SO+HF calculations

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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