[Wien] (no subject)

[Jorissen Kevin]

This is not an error.  It is output that nn usually gives, and (if there are no further complaints or messages), there is nothing to worry about.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: genghua [mailto:hgeng at iccas.ac.cn] 
	Verzonden: wo 2/4/2004 6:00 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] (no subject)
	
	

	Dear Sir,
	
	I am trying to calculate optical properties in B-doped TiO2 with 1.0% Oxygen atoms replaced by B. There is a problem when I do this according to as follow:
	
	I first build a 2*2*2 supercell of TiO2, then change one oxygen atom into B atom. When I carry out 'x nn'command, there are some errors as follows:
	
	NN ENDS
	  please specify nn-bondlength factor: (usually=2)
	 NAMED ATOM: Ti1       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: Ti2       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: Ti3       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: Ti4       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: Ti5       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: B 1       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 1       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 2       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 3       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 4       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 5       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 6       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 7       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 8       Z changed to IATNR+200 to determine equivalency
	 NAMED ATOM: O 9       Z changed to IATNR+200 to determine equivalency
	
	I don't know what the reason is. Could you please give some helpful suggestions? Thank you very much in advance!
	
	
	
	　　　　　　　　genghua
	　　　　　　　　hgeng at iccas.ac.cn
	　　　　　　　　　　2004-02-05
	
	
	
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