[CP2K-user] How to obtain a denser grid mesh for electron density cube file?

Marcella Iannuzzi marci... at gmail.com
Wed Mar 10 21:05:22 UTC 2021

Dear Kai, 

The density of the grid mesh is determined by the PW cutoff. 
You can rerun the E_DENSITY_CUBE calculation by restarting from the old 
wavefunction restart file, but setting a larger PW cutoff. 
The calculation should almost immediately converge and print out a cube 
file with a denser mesh.


On Wednesday, March 10, 2021 at 9:59:10 PM UTC+1 ka... at gmail.com wrote:

> Dear All,
> I am using CP2K to produce electron density cube file based on the setting 
> of (CP2K_INPUT <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> 
> / PRINT 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html>
> ). 
> I have already set the STRIDE 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html#list_STRIDE> 
> to 1, but still the grid mesh is too coarse. Is there any other parameter 
> that could be used to obtain a denser grid mesh of electron density?
> Thank you for any suggestions.
> Best,
> Kai
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