[Pw_forum] Re: about electric field potential in pp.x

[Paolo Giannozzi]

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 
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