[CP2K-user] [CP2K:17427] Re: In LOCALIZE in DFT, when I set output TOTAL_DIPOLE, but this dipole moment is not output when calculation is over.

Fabian belleflamme.fabian at gmail.com
Tue Aug 2 08:51:05 UTC 2022

Hello there, 

it's a small but subtle fix: Remove "Medium" from the &TOTAL_DIPOLE section 

  FILENAME =dipole.dat
    MD 1

Setting MEDIUM there orders CP2K to only print the TOTAL_DIPOLE section if 
your print level in the GLOBAL section is MEDIUM or above.

Kind regards,

zhaoyi... at gmail.com schrieb am Sonntag, 31. Juli 2022 um 09:26:37 UTC+2:

>      Hi all, I need to calculate the dipole moment calculated with wanna 
> center. Therefore, the output TOT_DIPOLE is selected in LOCALIZE. But this 
> data does not appear when the calculation is completed. water4.inp is my 
> inp file.
>       &PRINT
>         ! Output the centers of all Wannier functions as xyz-file
>            FILENAME =wannier.xyz
>            IONS+CENTERS .TRUE.
>            &EACH
>              MD 1
>            &END EACH
>         &END
>          FILENAME =dipole.dat
>            &EACH
>              MD 1
>            &END EACH
>           PERIODIC .TRUE.
>       &END
> Here are all the files I get after calculating:
> [image: QQ截图20220731152312.png]
> There is no dipole.dat present here.
> I can output it normally in other systems, I don't know what command in 
> inp conflicts with TOTAL_DIPOLE.

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