Ellipticity of thermal ellipsoids?

Sean Parkin sp at oedipus.llnl.gov
Wed Feb 26 12:20:28 EST 1997

Kurt Thorn wrote:
In the *.lst file, SHELXL spits out a table consisting of just what
you want under the heading 

'Principal mean square atomic displacements U'

You may need to change MORE 0 to MORE 1 (or 2 or 3 etc.) to get it 
to write this table.  It also tells you whether any are non-positive-
definite, and advises when to split an atom into two components.  It
even guesses what to coordinates of the two pieces should be.

hope this helps,  Sean

Sean Parkin                                     office (510) 423-5427
Senior Scientist                                   fax (510) 422-2282
L-452, BBRP, LLNL                                 sp at oedipus.llnl.gov
Livermore, CA. 94550

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