[CP2K-user] [CP2K:17425] In LOCALIZE in DFT, when I set output TOTAL_DIPOLE, but this dipole moment is not output when calculation is over.

zhuang zhao zhaoyihao.zzu at gmail.com
Sun Jul 31 07:26:37 UTC 2022

     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.

        ! Output the centers of all Wannier functions as xyz-file
           FILENAME =wannier.xyz
           IONS+CENTERS .TRUE.
             MD 1
           &END EACH

         FILENAME =dipole.dat
             MD 1
           &END EACH
          PERIODIC .TRUE.

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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