electron density analysis visualization issue

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SANJAY KUMAR

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Jun 24, 2023, 1:04:10 AM6/24/23
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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

vesta uio.png
ubmaceohed.out
ubmaceohed.inp

Marcella Iannuzzi

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Jun 26, 2023, 3:56:34 AM6/26/23
to cp2k
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
Marcella
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