[CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).

[Vladimir Rybkin]

Dear Prasanth,

it is unlikely that the option is implemented incorrectly. Likely, that's 
the physics of your system. Alternatively, there is an issue with 
visualization. Try different thresholds in VMD.

Yours,

Vladimir

понедельник, 12 ноября 2018 г., 13:26:29 UTC+1 пользователь 
ganta.... at gmail.com написал:
>
> Dear CP2K team/ users,
>
> I am using EFIELD option to calculate electric field due to a surface 
> CP2K_INPUT <https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT.html> / 
> FORCE_EVAL 
> <https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT 
> <https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> 
> / PRINT 
> <https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> 
> / EFIELD_CUBE 
> <https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html>
> .
>
> But the generated EFIELD is confined to the near surface of the atoms and 
> is these any possibility to calculate resultant EFIELD data on the total 
> system grid i,e ABC dimensions. 
>
> Please let me know.
>
> Have a nice day.
>
> Thanks and Regards,
> Prasanth. 
>
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