[CP2K-user] cubecruncher used for electron density differences-problem

[Nicholas Dimakis]

Hello

I am new to this group and I am trying to obtain electron density 
differences using cube files (attached). I am using cubecruncher (on macOS), 
where I do

$ ./cubecruncher.x -i MoS2-1water1.cube -substract MoS2-1water1-slab.cube 
-o 1.cube

 Reading from cube          MoS2-1water1.cube

 Writing to   cube          1.cube

Reading cube ...  Done

   23.410000000000000        5.0000000000000001E-004   0.0000000000000000  
   

  -11.704699999999999        20.268400000000000        0.0000000000000000  
   

   0.0000000000000000        0.0000000000000000        11.005332000000001  
   

   5221.9100357117386     

Writing cube ...  Done

and 

$ ./cubecruncher.x -i 1.cube -substract MoS2-1water1-water.cube -o 2.cube

 Reading from cube          1.cube

 Writing to   cube          2.cube

Reading cube ...  Done

   23.410000000000000        5.0000000000000001E-004   0.0000000000000000  
   

  -11.704699999999999        20.268400000000000        0.0000000000000000  
   

   0.0000000000000000        0.0000000000000000        11.005332000000001  
   

   5221.9100357117386     

Writing cube ...  Done

However, the final file 2.cube does not seem to be correct. Moreover I 
found that if I do

 ./cubecruncher.x -i MoS2-1water1-water.cube -substract 
MoS2-1water1-water.cube -o test.cube

 Reading from cube          MoS2-1water1-water.cube

 Writing to   cube          test.cube

Reading cube ...  Done

   23.410000000000000        5.0000000000000001E-004   0.0000000000000000  
   

  -11.704699999999999        20.268400000000000        0.0000000000000000  
   

   0.0000000000000000        0.0000000000000000        1.3843440000000000  
   

   656.85613359754439     

Writing cube ...  Done

the output cube (i.e., test.cube) is not a zero density file as expected by 
it seems similar to the original.

Thank you,


Nick

cube files can be found here 

https://drive.google.com/file/d/1pikUv9RQKYc3w0E0W4iA4H5RLaaODYVn/view?usp=sharing
https://drive.google.com/file/d/11XzpX7ISZdZWtvCi1d1i8I1D0LtrW81l/view?usp=sharing
https://drive.google.com/file/d/1LjfoZreh6-stIi6Mk0YSUSKbKLa3v4ri/view?usp=sharing
https://drive.google.com/file/d/1euo52DFENdtQhuMco2jlLUAphSPJB5Jz/view?usp=sharing
https://drive.google.com/file/d/1UtaUJnyZZBmuAq_2FydezchX7h_FNtEt/view?usp=sharing



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