Some problems about the grid point of pot.cube file in the EXTERNAL_POTENTIAL subsection
jts2t... at gmail.com
jts2t... at gmail.com
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
structure.
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
the
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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