[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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