[Wien] ROTDEF error in Optical calculations

[yanming Ma]

Dear Kevin,

Many thanks for your kind help.
I will try to figure out this problem.

Regards

Yanming

--- Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
> 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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> 	>       >                    
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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
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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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