[Wien] lapw2 question

2013-12-19 Thread 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)

Re: [Wien] lapw2 question

2013-12-19 Thread Peter Blaha
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