...LDA+U for s states....

Message

brocks · #1 Post by **brocks** » Wed Feb 06, 2008 6:31 pm

Dear Administrator and Forum,

we would like to understand how LDA+U is working: testing the scheme on a very simple system as 2D hydrogen.
Can VASP be used to make the calculations with LDA+U for s states?
i see that in the manual:

http://cms.mpi.univie.ac.at/vasp/vasp/node162.html

LDAUL = L .. $l$-quantum number for which the on site interaction is added(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)

LDAUL=0 is performing LDA+U on s states?

please let me know.
thank you in advance.

Gianluca

egillsk · #2 Post by **egillsk** » Wed Mar 07, 2012 4:17 pm

i would also be interested in applying U on the s states.

egillsk · #3 Post by **egillsk** » Thu Mar 08, 2012 11:06 am

i can see that the occupied eigenvalue (i just tried one H atom in vacuum to start with) changes linearly with U when you do LDAUL = 0 so I guess this is implemented, but not described in the manual.
<span class='smallblacktext'>[ Edited Thu Mar 08 2012, 11:07AM ]</span>