[Wien] symmetry operation

[Jorissen Kevin]

I'm afraid your situation is not entirely clear to me.
 
As has been pointed out repeatedly, if you want the supercell to have a lower symmetry than the simple system has, then you need to lower the symmetry, right?  By introducing some defect , by changing atom positions...- which is usually the whole point of the supercell calculation.   If wien finds symmetry higher than the subgroup you mention, then maybe you have not sufficiently lowered the symmetry of your unit cell.
 
If  (eg. for having a pure reference system) you want to run the symmetric cell without making use of its full symmetry, then you either have to edit files manually and introduce the correct equivalency and sym ops personally, or (easier and safer) introduce a defect before starting with nn and removing it before running lstart (make sure that case.inst is correct ...).  This requires a little familiarity with wien.
 
If you think you're doing everything the right way and wien is making mistakes, you'll have to try harder to convince us.  Sending a struct-file and explaining in a little more detail what it is that you want to do, might be a good idea.
 
 
Good luck,
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Dong YuHui [mailto:dongyh at ihep.ac.cn] 
	Verzonden: ma 7/5/2004 4:04 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] symmetry operation
	
	

	Dear WIEN user,
	
	I want to do some calculation for the phase transition from Wurzite to
	Cubic. It is better to built a "supercell" with the space group of the
	common subgroup of hex. and cubic, when using GGA. But WIEN2k always find
	the symmetric operation as the hex. or cubic, not the ones of my subgroup
	and make errors in calculation.
	How to overcome this problem?
	
	Yuhui Dong
	
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