[CP2K:1744] Total dipole via LOCALIZATION - bug?

Juerg Hutter hut... at pci.uzh.ch
Sat Jan 31 18:09:12 CET 2009


Hi

there was a bug fix regarding the PBC dipole recently:

Fri Jan 9 18:32:09 2009 UTC (3 weeks ago) by vondele

Are you running an updated version?

The Berry phase dipole is only defined within modulo L/2Pi.
Jumps of multiples of this value are expected to appear.

You can also calculate the total dipole moments without
localization with

  CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS

There you can set
  REFERENCE COAC

this will minimize the number of jumps by setting the
reference point to the center of atomic charges, i.e.
the contribution to the dipole from the nuclear charges is
zero. The same applies to the localization based method.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sat, 31 Jan 2009, vi... at fh.huji.ac.il wrote:

>
> Hello,
> I am running
>       &LOCALIZATION
>          &TOTAL_DIPOLE
>            &EACH 1
>                &END
>          &END TOTAL_DIPOLE
>       &END LOCALIZATION
> with the objective to calculate system dipole derivative as a function
> of time (I need the IR spectrum). The system is periodic (one unit
> cell of clathrate hydrate, which includes water, H2S and ethylene
> oxide), DZVP-BLYP with Grimme van der Waals correction.
>
> So here is a problem - now and then the dipole derivative jumps to
> some preposterously huge value (positive or negative). These are
> isolated points. To me it seems as if Berry phase formula which is
> supposed to correct for periodicity does not work, although it is
> supposed to be a default. Any advice? Thanks, Victoria Buch
>
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>



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