[CP2K-user] [CP2K:18974] Re: electron density analysis visualization issue

Marcella Iannuzzi marci.akira at gmail.com
Mon Jun 26 07:56:34 UTC 2023

Dear ..

One possible solution to recenter the cube files on the coordinates is by 
means of the cubecruncher tool that can be found among the tools in the 
cp2k repository.
First compile the cubecruncher code and then run
./cubecruncher.x -i input.cube -o output.cube -center geo

Kind regards

On Saturday, June 24, 2023 at 7:04:10 AM UTC+2 SANJAY KUMAR wrote:

> i was trying to calculate electron density analysis while i'am visualising 
> the obtained cube file in vesta software the mapping and cell is shown 
> separately i don't know how to go any 
> further kindly give me directions , I have attached input and output file 
>                                thanks in advance

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