[Wien] ROTDEF error in Optical calculations

[Jorissen Kevin]

Why don't you send your struct-file to the ML?  I'm sure we'll be able to help you with this.
 
Kevin.
 

	-----Original Message----- 
	From: yanming Ma [mailto:ymma66 at yahoo.com] 
	Sent: Sat 5/8/2004 4:36 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: RE: [Wien] ROTDEF error in Optical calculations
	
	

	Dear Kevin,
	
	Thanks for the answer.
	
	> Rerun nn, sgroup, symmetry to obtain a correct
	> spacegroup.
	
	This was just what I did.
	
	Regards
	
	
	> 
	
	>      
	>
	>       Dear Users,
	>      
	>       When I try to do the Optical calculation,
	> everything
	>       goes very smoothly, until I run x joint. There was
	> an
	>       "ROTDEFF error"occurring. I checked the inside of
	>       error file. The informations are
	>       'ROTDEF'-No symmetry operation found
	>       'ROTDEF'-for jatom, index 2 8
	>       'ROTDEF'-atomposition of jatom 0.000 0.7500 0.8929
	>       'ROTDEF'-atomposition of index 0.6657 0.75  0.0565
	>      
	>       Then I check the structure file. I did not find
	>       anything wrong in the structure file. So What is
	> the
	>       problem for this error.
	>      
	>       Thanks for your reply.
	>      
	>       =====
	>       Yanming Ma Ph.D
	>       Steacie Institute for Molecular Sciences,
	>       National Research Councils of Canada,
	>       Ottawa, Ontario
	>       K1A 0R6
	>       Canada
	>      
	>      
	>             
	>                     
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	>
	
	> ATTACHMENT part 2 application/ms-tnef
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	=====
	Yanming Ma Ph.D
	Steacie Institute for Molecular Sciences,
	National Research Councils of Canada,
	Ottawa, Ontario
	K1A 0R6
	Canada
	
	
	       
	               
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