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

[Matt W]

There are some old scripts and ideas from Axel Kohlmeyer for visualizing 
vector fields in VMD

https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/11214.html

and follow the trail of broken links.

It will require a bit of scripting and data wrangling though.

Matt

On Tuesday, November 13, 2018 at 9:09:03 AM UTC, Vladimir Rybkin wrote:
>
> 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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