[CP2K:1762] Re: Total dipole via LOCALIZATION - bug?

Fawzi Mohamed fa... at gmx.ch
Wed Feb 4 18:16:22 UTC 2009

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

More information about the CP2K-user mailing list