[Wien] How to plot f-orbital DOS?

[shamik chakrabarti]

Dear Ying Chen,
You need to give proper input in the case.int file(input file for the
operation X tetra (-up/dn))

if you have set ISPLIT=8 in your case.struct file(refer to wien2k user
guide) you have to modify your case.int file in the following way,

           1       1       tot      # jatom, jcol, description
           1       2        s
           1       3        p
           1       4        px
           1       5        py
           1       6        pz
           1       7         d
           1       8        dz2
           1       9        dx2-y2
           1      10        dxy
           1       11       dxz
           1       12       dyz
            1      13        f

so you have to put jcol=13 for the particular atom(here atom no. 1) you want
to plot

now if you choose ISPLIT=2(to observe de-g & dt-2g plot) in your case.struct
file

then if you count in the way shown above you have to put jcol=7 in
case.intbecause
  here  jcol=3 gives p but then jcol=4 gives d, jcol=5 gives de-g,jcol=6
gives dt-2g(see the case.qtl file) & hence you have to put jcol=7 to get
plot for f orbital

similar way for different ISPLIT value in your case.struct you have to put
proper value for jcol for plotting f dos.

Thank you,

On Mon, Jan 26, 2009 at 8:19 PM, Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr
> wrote:

> Dear Ying Chen,
>
> If you consider such an example (from the qtl file) :
>
>  JATOM  1  MULT= 2  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>
> You see that you have the total DOS and then the partial DOS.
> Particularly, s DOS is given by l = 0, p DOS by l = 1, d DOS by l = 2
> and f DOS by l=3.
>
> Regards
>
> Xavier
>
>
>
> ying chen a écrit :
> > Dear Wien developers,
> >
> > Jysy a simple question.
> >
> > I am wandering how to plot the f-component i DOS?
> > In the list of isplit there is no item for "f".
> >
> > Many thanks!
> >
> > Ying Chen
> >
> >
> >
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> >
> >
>
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