[Pw_forum] Calculating Hubbard U

[Henning Glawe]

On Thu, Mar 02, 2006 at 03:01:10PM +0100, Paolo Giannozzi wrote:
> >      from setup : error #         1
> >      lda_plus_u calculation but Hubbard_l not set
> >
> > [...] it looks like you can't do a LDA+U calculation 
> > when setting U or Alpha exactly to zero for all atoms.
> 
> ...when setting U *AND* Alpha exactly to zero for all atoms.

that's what I meant. sorry for mistyping ;)


> Just set lda_plus_U=.false.

but then I don't get the occupation matrices of the Cu d states for 'pushing'
the system into the right direction, as it is suggested in the
example25/README if one converges to the 'wrong', non-magnetic solution...

-- 
c u
henning