[Wien] lapw2 question
Oliver Albertini
ora at georgetown.edu
Thu Dec 19 21:23:29 CET 2013
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
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