[Wien] ROTDEF error in Optical calculations

[yanming Ma]

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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