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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