[CP2K:695] Re: Problem when adding LOCALIZE section

Teodoro Laino teodor... at gmail.com
Wed Feb 13 18:53:50 CET 2008


On 13 Feb 2008, at 16:23, lmliu wrote:

>     &LOCALIZATION
>       &LOCALIZE
>        &PRINT
>         &WANNIER_CENTERS
>           IONS+CENTERS
>           FORMAT XMOL
>         &END WANNIER_CENTERS
>         &WANNIER_SPREADS
>          &END WANNIER_SPREADS
>         &END PRINT
>          EPS_LOCALIZATION 0.000001
>          METHOD  JACOBI
>        &END LOCALIZE
>     &END LOCALIZATION

Hi Limin,
thanks for the report. This was a bug introduced after Jan the 10th.  
In the CVS you can find now the bug fix.
As usual, please, download and recompile it.
There's no need to override this with the section MOLECULAR_STATES,  
since the MOLECULAR_DIPOLES belong
to the section LOCALIZATION.

To have MOLECULAR_DIPOLES printed you've only to specify the keyword:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~DFT~PRINT~LOCALIZATION.html#MOLECULAR 
_DIPOLES

Keep in mind that normally molecular dipoles will be printed on  
standard output.
If you want them in a separate file, just specify the FILENAME in the  
LOCALIZATION section.

The patches committed in the CVS includes also a bug fix for the  
calculation of the molecular dipoles with GAPW.

Ciao,
Teo


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