[Pw_forum] Calculating Hubbard U
Paolo Giannozzi
giannozz at nest.sns.it
Thu Mar 2 15:01:10 CET 2006
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
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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