[Wien] partial density for f states

[Peter Blaha]

>    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
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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