[Wien] I/O-Error in dstart

[Jorissen Kevin]

	  ERROR !!!!!!!!!!!!!!!
	 RMT( 19)=1.20000 AND RMT( 19)=1.20000
	 SUMS TO 2.40000 GT NNN-DIST= 0.41517
	
	Even now I'm not quite sure what this means. If nn calculates the distances to
	the nearest neighbors, what's the "distance" between Atom 19 and Atom 19
	supposed to mean? 
	 
	 
	 
	Simple : the distance between two atoms belonging to the same equivalency class is calculated and found to be larger than the nearest neighbour distance.
	0,4 is a ridiculous nearest neighbour distance.  There must a mistake in your case.struct.  Visualize it in xcrysden or whatever plotting program.
	 
	 
	Kevin.

	 

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