[xcrysden] Error in xcryden

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Tue Feb 3 08:56:13 CET 2015


Can you post more of the error message (I expect it will contain some
backtrace into the code module where the error occured), and of what
exactly you were trying to plot ?
"Domain error" generally means that an argument to a function was
outside its mathematically defined range, e.g. taking the square root, 
or - more likely in your case - the logarithm of a negative number.
Possibly your charge density map contains huge spikes, or even "NaN"
("not a number") entries from earlier errors. 
 

-- 
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



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