[Wien] About isplit!!

[Jorissen Kevin]

Change ISPLIT *after* initialization.  The initialization programs (I suppose symmetry?) will put isplit to a value that is usually best for that particular atom.
Careful : case.struct is a formatted file.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: zufengxia at sohu.com [mailto:zufengxia at sohu.com] 
	Verzonden: ma 3/15/2004 2:10 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] About isplit!!
	
	

	Dear all users:
	  I am trying to plot the DOS for a system including the transitional Co element with space group Pnnm. The case.struct shows the parameter ISPLIT=8, in order to get the t2g and eg partial DOS instead of the dxy,dyz,dxz,dx2y2,and dz2 DOS for Co d states, I forced the ISPLIT to 2, however I found that the ISPLIT is still the initial value (8) after running the SCF. If any one can give me an answer?
	
	
	Thank you very much
	
	F.X. Zu
	
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