[Wien] ROTDEF error in Optical calculations

[Jorissen Kevin]

Hi Yanming,
I don't know where I'd left my brains when I answered your e-mail ...  Of course your struct-file is correct.  Rotdef is also a part of dstart, lapw2 ... many programs (though sometimes in slightly modified form).  As all these programs ran without problems, surely case.struct is fine.
So it seems rotdef in joint is not getting the correct information about your structure.  SRC_joint/rotdef.f looks (at first sight) okay, though.
Is there anything suspicious in the output that joint produces before it crashes?  It probably copies part of your structure file to some outputfile, did you sanity-check this?
I'm sorry I'm not helping you very well; maybe a more experienced joint user will solve the mystery for us.
 
Kevin.
 

	-----Original Message----- 
	From: yanming Ma [mailto:ymma66 at yahoo.com] 
	Sent: Mon 5/10/2004 5:19 PM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: RE: [Wien] ROTDEF error in Optical calculations
	
	

	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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	>      
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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
	
	
	       
	               
	__________________________________
	Do you Yahoo!?
	Win a $20,000 Career Makeover at Yahoo! HotJobs 
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