Total dipole via LOCALIZATION - bug?
viki
vi... at fh.huji.ac.il
Sun Feb 8 05:29:14 UTC 2009
Fawzi is there a way to calculate that delta_dipole without
reinstalling cp2k?
I was using
&LOCALIZATION
&TOTAL_DIPOLE
&EACH 1
&END
&END TOTAL_DIPOLE
&END LOCALIZATION
On Feb 4, 8:16 pm, Fawzi Mohamed <fa... at gmx.ch> wrote:
> On 4-feb-09, at 17:38, Fawzi Mohamed wrote:
>
>
>
> > At the moment there is a bug in the delta_dipole (due to get_results
> > returning the wrong value).
>
> The bug appears only if one calculates the dipole with several methods
> MOMENTS and TOTAL_DIPOLE (or debug level)
>
> > It should be fixed shortly, and at the same time I will remove the
> > jumps from delta_dipole when one does a periodic calculation
> > (basically the only reason to have delta_dipole is not to have jumps,
> > so it only makes sense.
>
> > Fawzi
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