[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,

Thanks for the links and suggestions. I will try go through them.

Have a nice day.

Regards,
Prasanth. 

On Tuesday, November 13, 2018 at 4:15:25 PM UTC+1, Matt W wrote:
>
> 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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