[Wien] partial density for f states

[Jorissen Kevin]

This will not help, will it?  If I understand correctly, he wants (3,-3),(3,-2),... DOS and this is not possible.
 
By the way, do not forget to set lxdos to 3 also in $WIENROOT/SRC_tetra/param.inc, recompile both programs, and copy them to your $WIENROOT.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: di 10/14/2003 8:34 
	Aan: WIEN mailing-list 
	CC: 
	Onderwerp: Re: [Wien] partial density for f states
	
	

	>    How can I get partial density for f states,that is l=3,2,1,0,..-3 ?
	>    I've tried to do it according to the userguide.
	>    Modify case.struct file let ISPLIT=88 for corresponding atom.
	>    Copy the SRC_templates/case.cf_f_nonrel to case.cf1,
	
	Did you set lxdos=3 in modules.F of SRC_lapw2 ??
	
	
	>  LATTICE CONST.= 8.79895 8.7989514.25251   FERMI ENERGY=   0.54483
	>     0 < NMAT <    0   SPIN=2   NATO= 1
	>  JATOM= 1  MULT= 1  ISPLIT=88  projected density of states
	>  BAND:   1
	>   -7.90404  1 1.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
	> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
	> ........
	>  So I cannot get required partial density for f orbit.
	
	Does this file continue with zeros everywhere ?
	
	                                      P.Blaha
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	Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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