Calculation of density map segments

Aaron Oakley s_aarono at EDUSERV.ITS.UNIMELB.EDU.AU
Thu Apr 10 18:47:02 EST 1997


> I would like to calculate a map over a small segment within the unit cell. 
> I know that the EXTEnd=BOX mode (along with specification of XMIN, 
> XMAX, YMIN, etc.)  will do this for me, but here's the catch...I would 
> like to calculate a larger number of data points within that

If I understand this correctly, you want to calculate the
map on a finer grid. The way to do this is to modify the FFT statement as
follows:

   fft 
      memory=1000000   
      GRID=0.2
   end           

The value of GRID (Default=0.33) specifies the grid size
relative to the high resolution limit.

Cheers,

Aaron




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