[Wien] dstart or symmetry problem

[Jorissen Kevin]

Bing,
 
we talked about that.  The struct-file that I sent you finishes dstart without problems on my computer.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Bing Zhou [mailto:umbingz at cc.UManitoba.CA] 
	Verzonden: vr 10/24/2003 7:12 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] dstart or symmetry problem
	
	

	Dear alll:
	
	Why I got such a case.outputd file after "init_lapw"?
	
	
	--------------------------------------------------
	                              S T R U C T U R A L   I N F O R M A T I O N
	
	--------------------------------------------------
	
	
	   SUBSTANCE      = Kaolinite structure from Bish, 1993, C1->P1
	
	   LATTICE                      = P
	   LATTICE CONSTANTS ARE        =    9.7387070  16.8977490  13.9662150
	   NUMBER OF ATOMS IN UNITCELL  =  17
	   MODE OF CALCULATION IS       = RELA
	
	
	    0.6681    0.0000    0.0000    0.0020    0.3720    0.0000    0.1210
	0.0151    0.4499
	
	
	The dstart.error file is as following:
	
	 'ROTDEF' - no symmetry operation found.
	 'ROTDEF' - for jatom, index 1 2
	 'ROTDEF' - atomposition of jatom   0.2890000   0.4966000   0.4660000
	 'ROTDEF' - atomposition of index   0.7890000   0.9966000   0.4660000
	
	
	
	How can I fix it?
	
	Thanks!
	
	
	
	
	
	Bing Zhou
	Dept. of Geol. Sc.
	The Univ. of Manitoba
	Canada R3T 2N2
	Tel: (204)474-8395
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