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

[ganta.pra... at gmail.com]

Dear Dr. Matt Watkins,

You are right, EFIELD data is available for complete ABC box, when I use 
ISOSURFACE and play with thresholds in VMD I could see the EFIELD in 
complete box (ABC). But when I use SURF option I  see field only near the 
surface. 

When I use EFIELD option in print I get three cube files in x, y, z. 

Is there any possibility that I can merge the EFIELD cubes of x y z and get 
a resultant EFIELD cube?  Actually I wanted to see a resultant EFIELD due a 
surface. 

Thank you,

Have a nice day.

On Monday, November 12, 2018 at 3:17:28 PM UTC+1, Matt W wrote:
>
> Away from a neutral surface the potential should become constant and 
> therefore the efield = 0. Are you sure the efield is not there across the 
> box but just very small away from the nuclei?
>
> Matt
>
> On Monday, November 12, 2018 at 12:26:29 PM UTC, ganta.... at gmail.com 
> wrote:
>>
>> 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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