[Wien] partial density for f states

[music at theory.issp.ac.cn]

   Much thanks  for Prof. P. BLaha and Kevin. I've modified the
 the parameter and recompiled. Now I can get the accurate partial
density for f states for spin-up density, but for spin-dn density,
the output file case.dos1evup  give strange total density with
seven split. 



On Tue, 14 Oct 2003, Jorissen Kevin wrote:

> 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
> 	--------------------------------------------------------------------------
> 	Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> 	Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> 	Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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> 

-- 





sincerely yours 

Ying.X