Localization-Total_Dipole versus MOMENTS

Eric Shamay eric.... at gmail.com
Mon Apr 11 18:24:13 CEST 2011


Can you please describe briefly the output from the TOTAL_DIPOLE
method? The output file contains a series of lines, each line starting
with the timestep and followed by 9 float values. What are those 9
values?

Thanks,
~Eric





On Feb 27, 9:15 am, hut... at pci.uzh.ch wrote:
> Hi Madeleine
>
> for the Berry phase calculation of the dipole moments, the two
> methods will be different. When going through Localization
> the total dipole is calculated as the sum of the Wannier center
> dipoles, whereas the Moments route will give you the dipole
> from the determinant of the Berry phase matrices.
> The Wannier center dipole is usually a very good approximation
> to the "correct" dipole from the Moments section.
> The assumption is that the Wannier functions don't overlap.
> The advantage of the Localization is that it allows for a much
> more detailed analysis of spectra.
>
> best regards
>
> Juerg
>
> --------------------------------------------------------------
> 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
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp2k <cp... at googlegroups.com>
> From: jadefox337 <jadef... at gmail.com>
> Sent by: cp... at googlegroups.com
> Date: 02/26/2011 11:19PM
> Subject: [CP2K:3112] Localization-Total_Dipoleversus MOMENTS
>
> Hi,
> Can anyone help me understand if I should expect to obtain the same IR
> vibrational spectrum if I run DFT MD using LOCALIZATION->TOTAL_DIPOLE
> (with COAC) versus MOMENTS (with COAC).
>
> If not, what is the difference ?
>
> Thanks,
>
> Madeleine
>
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