[Wien] ROTDEF error in Optical calculations

[Jorissen Kevin]

It means your case.struct is not correct.
Atoms that should be equivalent according to case.struct (ie the one mentioned by rotdef), are not connected by one of the symmetry operations in case.struct.
 
Rerun nn, sgroup, symmetry to obtain a correct spacegroup.
 
Kevin.
 

	-----Original Message----- 
	From: yanming Ma [mailto:ymma66 at yahoo.com] 
	Sent: Fri 5/7/2004 5:04 PM 
	To: WIEN 
	Cc: 
	Subject: [Wien] ROTDEF error in Optical calculations
	
	

	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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