[Wien] precision problem

[Jorissen Kevin]

Hi stargmoon,
do the changes proposed by nn change your space group?
(i.e., if you accept case.struct_nn and then run sgroup, does it change your space group)
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: stargmoon [mailto:stargmoon at yahoo.com] 
	Verzonden: di 11/4/2003 10:24 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] precision problem
	
	
	Dear wien2k user,
	 
	I met a problem in doing 'x nn'. My input structure is the structure with space group P-3m1, and one type of atoms occupy the "6i" positions.I think I can be sure that my input structure is correct, because the space group analysis with wien2k and other software all indicate the right space group. However, after the 'x nn' finished, I always got the error information, that is, the Mult not equal and ityp not equal. I checked the number and the distance of the nearest neighbors printed out in the file case.outputnn, but I can't find out any difference between those atoms which was declared to be not equal by 'x nn'. Have you ever met the same problem, and can I ignore those error (because the space group is the same as expected)?
	 
	Thanks for your reply!
	 
	Best,
	 
	stargmoon

	
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