Obtaining greater resolution of electron density beyond STRIDE 1

monde sinxi ndi... at gmail.com
Thu Jun 19 09:48:14 UTC 2014


Dear all,

I'm trying to print out electron densities in the form of cube files. I can 
do this by specifying in the input:

&FORCE_EVAL
       &DFT
... 
          &PRINT
                 &E_DENSITY_CUBE
                       STRIDE 1
                       &EACH
                               MD 50
                        &END EACH
                 &END E_DENSITY_CUBE
            &END PRINT
.....
The documentation states that the keyword STRIDE to E_DENSITY_CUBE controls 
the resolution of the grid printed out with the integer 1 printing out the 
most resolute grid. I need to print out a grid with a finer resolution than 
what STRIDE 1 gives me. Is there any way that I can achieve a higher 
resolution of the grid, i.e shorter distances between successive grid 
points, by changing any of the other parameters specified in the input file?

Thank you in advance
Monde
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