[Wien] R0 to big

[Martin Kroeker]

Dear Maurits

You could try moving the four lines that set "ro" (ro=0.00005 and the
three "if" statements for various z ranges) from the end of the
Element() function in struct.pl to immediately after line 309 and leave/readd 
the (if $zz[$i]==0) of the original version.
That way, Z should be set automatically only if it is empty, and R0
should always be set according to Z, no matter where the Z value came from.

Another problem would be how to handle user-defined R0 - I am beginning
to suspect that the original intention of the code was to have the user
either leave Z and R0 blank to get the default values, or enter correct
values for both, and it is only the combination of user-defined Z and
empty R0 that is not handled properly. On the other hand I have not even
tried whether a user-defined R0 would survive structgen with the
original code (with the change proposed above, it would obviously be
replaced).

Martin
-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg