[Wien] ROTDEF error in Optical calculations

[yanming Ma]

Dear Kevin,

Thanks for your help.
I am attaching my structure file in the attachment.

Yanming


--- Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
> 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
> 	name=winmail.dat
> 	
> 	
> 	
> 	=====
> 	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
name=winmail.dat



=====
Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada


	
		
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