On Wednesday 17 May 2006 18:48, Paolo Giannozzi wrote: > If you end up with a strange charge density, please comment > line 56 in PW/punch.f90 : > IF ( .NOT. lscf .AND. .NOT. lbands ) CALL sum_band() > which recalculates the charge density. I think this is completely > useless now.
well, not really: it recalculates state occupations, so it is definitely needed in some cases P. -- 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
