[Wien] HELP ME!!

[Jorissen Kevin]

There's an error in your struct-file : two atoms, which should be equivalent according to your .struct, are not - that is, rotdef cannot find a symmetry operation in your space group that transforms one atom into the other.
Check your .struct-file - no mistakes in atom positions etc. ?  Repeat the first steps of initialization (nn and spacegroup) and accept the new structure files proposed by nn and spacegroup.  If you have a complicated unit cell, it's possible that you have to run nn more than once!
 
Now move on to symmetry, lstart (don't forget to refresh case.inst if anything changed in your .struct-file), kgen and dstart.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: my_peak01 [mailto:my_peak01 at 163.com] 
	Verzonden: ma 2/16/2004 1:08 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] HELP ME!!
	
	

	Dear wien users:
	    I'm a new wien user.When i run initial_lapw,I have a problem in the step of dstart.The problem is:
	      'ROTDEF'-no symmetry operation found
	      'ROTDEF'-for jatom index 1 3
	      'ROTDEF'-atomposition of jatom 0.8319000  0.6681000 0.3319000
	      'ROTDEF'-atomposition of index 0.3319000  0.8319000 0.6681000
	I don't know how to solove it. Help me!
	Best regards!
	                                 
	                         Sincerely yours:Y F Duan
	
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