[CP2K-user] [CP2K:22050] ESP charge visualization

[Andreas Döll]

Dear cp2k community,

I want to visualize my RESP charges of my quasi 2d periodic system using 
the electrostatic potential. For that I the following print section

 &E_DENSITY_CUBE
                        STRIDE 1 1 1
                        FILENAME ./eden
                &END E_DENSITY_CUBE
                &V_HARTREE_CUBE
                        STRIDE 1 1 1
                        FILENAME ./hart
                &END V_HARTREE_CUBE

For visualization I use VESTA. When inspecting the resulting surface I see 
that potential does not look good. I want to change two things: 

- First I want to change how much the electrostatic potential around a 
single atom is displayed, so the range around a singular atom. I think I 
somehow "cut off" my considered ESP in cp2k, but I am unsure where. How can 
I control that?

- The potential looks as if certain atoms would belong to a positive RESP 
charge, but in the results, they are negative. I use the following RESP 
section with additional constraints for physical reasons. Especially the 
Carbon molecules which are bonded to the triazine molecule have a negative 
RESP charge, but you would not guess that if you just look at the 
potential. Im unsure if I fail at the visualization or if I expect too 
much, especially since the surface colouring goes from -9 to =0.07 which I 
do not understand...

  &RESP
     USE_REPEAT_METHOD
        &SPHERE_SAMPLING
     AUTO_VDW_RADII_TABLE UFF
   &END

I attach both my resp.input and output below. I cant attach the cube or 
eden file due to the size. If you would recommend another programm for 
easier visualization (or a totally different approach) please go ahead.

Sincerely, 
Andreas

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