Feloow ADFers,
        I am having real trouble obtaining electron densities out of a
formatted tape41 file using dmpkf. When I use the 'grid save' keyword
th ex y and z values seem to be arranged in a random order and
likewise
the densities. What order are they supposed to be in? Why aren't
they in an order like (1,0,0), (2,0,0), (3,0,0), , , , (1,1,0),
(2,1,0),
, , , (1,2,0), , , , , (100,100,100)?
I have a file with 8000000 points in it and I don't want to have to
mess about with reading x from here in the file, y from here then z
from
here then finally read in the electron density.
        Cheers,
                Dave

P.S.
Does anyone have accurate electron densities for actinide atoms in
electronic form taht they could let me have? It would be much
appreciated.
        Cheers,
                Dave

-- 
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Dr. David W. Price MA CChem MRSC      Tel: +44 (0)118 9875123  extn
7415
Department of Chemistry,              Fax: +44 (0)118 9316331
University of Reading,                mailto:d.w.price_at_reading.ac.uk
Whiteknights, 
READING
RG6 6AD 
U.K.
 
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