On Sunday 28 May 2006 10:46, Xunlei Ding wrote: > Another question is, how to check whether the dipole correction is added > correctly for the dipole molecular calculation such as H2O? I add the above > lines to the input file for pw.x calculation for H2O molecule, but I don't > how to check whether the correction is correct.
read the paper by Bengtsson (PRB 59, 12301 (1999)) and make the same test calculation he made -- 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
