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.
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
