[Wien] lapw2 question

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Dec 19 22:13:07 CET 2013

no, you don't need   -orb for lapw2 (this is an experimental feature).

Yes, of course -so is important if you want the density (or qtls) from a SO-calculation

Am 19.12.2013 21:23, schrieb Oliver Albertini:
> Hello,
> Looking at the User Guide, under the section about lapw2, it appears that the options for running it are
> x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece
> -vresp -help files -emin X -all X Y]
> but when running DFT+U, I see in the dayfile
>  >   lapw2 -dn -p     -orb       (11:37:30) running LAPW2 in parallel mode
> My question is, when running 'x lapw2 -qtl' or 'x lapw2 -emin xxx' for DOS or electron/spin density of a DFT+U calculation, do we need the -orb flag? And also, I have the
> same question with regard to calculations with spin-orbit coupling. Is the -so flag needed in that case?
> Sincerely,
> Oliver Albertini
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at

More information about the Wien mailing list