Some problems about the grid point of pot.cube file in the EXTERNAL_POTENTIAL subsection

jts2t... at jts2t... at
Fri Dec 1 09:19:13 UTC 2017

Hi everyone,

I have asked several questions about the same subject. Until yesterday, I 
have figured out the meaning of the *.cube file generated by CP2K. 
What I want to do is to add potential to my simulation system, but the 
potential is calculated from Poisson equation using finite element method.
Hence I only have grid point values of the potential. 

So the solution is adding the potential from pot.cube file using 
READ_FROM_CUBE option. I will try this in a simple simulation to figure the 
The simulation box in my simulation is a cube, whose length of a side is 
12.4138 (Angstrom, I think). And from the *.cube file I know the length of 
vector along x, y and z direction is 0.434420(Angstrom, maybe). What's 
more, the number of data points along each direction is 54.

Now I need to supply the pot.cube file to CP2K. I wonder how many grid 
point value should be given?
(54*12.4138 / 0.434420) ^3 ?

I major in mathematic, so the easy thing for you may be a problem for me.

Thanks for your reply !
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