[Wien] EFG

[Jorissen Kevin]

For some high symmetry space groups, properties like FOR, EFG, ... cannot be calculated.  Maybe this is the case?  The only way to make them appear would be to artificially lower the symmetry.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Sabine Wurmehl [mailto:wurmehl at mail.uni-mainz.de] 
	Verzonden: di 3/2/2004 9:36 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] EFG
	
	
	Dear wien2k-users,
	 
	Normaly i can monitor some labels by checking case.scf.
	Also the EFG should appear there.
	i am calculating the system NiMnSb, which should show EFG-values. It does not, so i started with 
	a normal calculation, then i have calculated the DOS and afterward started scf again with the EFG switch intead of TOT.
	But the label EFG still didnt appear in scf-file. 
	 
	Thanks for helping me.
	 
	S. Wurmehl
	 
	 
	 
	
	 

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