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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