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

[Vladimir Rybkin]

Dear Prasanth,

you can load three cubes to VMD simulataneously and use different 
representations.

Yours,

Vladimir

понедельник, 12 ноября 2018 г., 15:38:20 UTC+1 пользователь 
ganta.... at gmail.com написал:
>
> 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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