[Wien] partial density for f states

[Jorissen Kevin]

Hello,
 
there's no partial f dos yet.  A little work in lapw2 will be required to get partial f.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: music at theory.issp.ac.cn [mailto:music at theory.issp.ac.cn] 
	Verzonden: zo 10/12/2003 3:32 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] partial density for f states
	
	


	Dear wien users,
	   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,
	   and modify the case.inq file as following ,
	     FULL        /FULL      ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
	DOSYM       /NOSYM     ( symmetrization is/is not performed )
	-9. 9.                 ( energy window)
	0.54483                     ( fermi energy)
	1                      ( number of atoms for which the DOS are calculated)
	1 3                    ( jatom  latom   (index of ineq. atom, orbital
	quantum number - only one per atom)
	~
	 Then run x qtl -up -so -p
	 While  the output of the file case.qtl1 saying,
	  Title                                    s-o calc. M||  0.00  0.00  1.00
	
	
	 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.
	
	
	  Could anyone help me or give me any advice ?
	  Thank you very much !!!!
	 
	  
	 
	--
	
	
	
	
	
	sincerely yours
	
	Ying.Xu
	
	
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