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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