Inconsistency in molecular dipole calculation

Daniele Passerone dpass... at gmail.com
Fri Jun 5 16:10:31 CEST 2009


Just for the sake of completeness:

exactly the same input file as before, but with the following cell:

    A  24.22 13.43   00
    B  0.0  25.80  0.0
    C  0.0  00.00  30.0


gives rise to the following DIPOLE

MOLECULAR=TOTAL

 17.948087   -2.330780    0.923091


So we have a problem with non-orthorombic cells


On 5 Giu, 15:58, Daniele Passerone <dpass... at gmail.com> wrote:
> On 5 Giu, 14:08, Teodoro Laino <teodor... at gmail.com> wrote:
>
> > The way it is computed is similar to TOTAL_DIPOLE. This means that you
> > should get big problems as well
> > with the TOTAL_DIPOLE..
>
> > There could be a bug somewhere both in TOTAL_DIPOLE and
> > MOLECULAR_DIPOLES for non-orthorombic cells..
> > Is this the case?
>
> Exactly.


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