[Pw_forum] dipole moment calculation

[Aihua Zhang]

I realize that it is intrinsically difficult to compute the dipole in a
periodic supercell. The position of slab should be appropriately chosen
according to the code, and the density should not be divided into periodic
images.

Aihua

On Wed, Mar 11, 2009 at 4:38 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> On Wed, 11 Mar 2009 05:24:38 +0100, Aihua Zhang <zah7903 at gmail.com> wrote:
> > The second possible bug is in compute_dip.f90, where r and r in rho(r)
> > seem dismatch when calculating the electronic dipole. After matching r
> with
> > rho(r) in the code, the reasonable identical results are obtains, i.e.
> > the calculated dipole and total energy are independent of where the
> molecule
> > is put in the supercell.
>
> Good job Aihua Zhang!
> Could you please provide more information on this bug, so it can be fixed
> mainstream?
> I have long suspected a bug in that part, and I know at least another
> person who's working on it at the moment, as far as I know with no luck.
>
> cheers
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
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