[Pw_forum] Calculating Hubbard U

[Paolo Giannozzi]

On Thursday 02 March 2006 12:08, Henning Glawe 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.
Just set lda_plus_U=.false.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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