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

[Xunlei Ding]

Dear Paolo,

Thank you very much!
I have tested the same system on that paper.
With dipole correction, the energy and geometry are more close to those by
doulbe H2O layers whose total dipole is zero. And the energy difference between
with and without dipole correction is the same as that in the paper. So I think
my calculation is correct now.

The only thing now, is how to draw the electrostatic potential in pwscf?
I have tested v3.0 and v3.1. 

Your sincerely,
Ding
 
Quoting Paolo Giannozzi <giannozz at nest.sns.it>:

> 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
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