[Wien] DOS-Question -Fe

[thomas.mazet]

Dear Sherif,

 It seems you wan to plot up- (or down-) DOS after calculations including 
spin-orbit interaction. Since this coupling mix up- and down-spin states, 
the DOS may have a limited meaning. 
Other Wien users can correct me if I'm wrong. 
If I remember well it has been discussed a few weeks ago in the Wien-list.

Thomas  


>    If I understand correctly I should get for L=3 (Sm
> f-orbit) Dos for the
>    SmCo5 crystal with position 13 in SmCo5.int for
> this SmCo5.qtlup
> 
> SmCo5                                    s-o calc. M||
>  0.00  0.00  1.00
> 
>  LATTICE CONST.= 16.3721  9.4524  7.4909   FERMI
> ENERGY=   0.72684
>   875 < NMAT <  918   SPIN=2   NAT=  4      SO 0
>  JATOM  1  MULT= 1  ISPLIT= 8 
> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  JATOM  2  MULT= 2  ISPLIT= 8 
> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  JATOM  3  MULT= 2  ISPLIT= 8 
> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  JATOM  4  MULT= 1  ISPLIT= 8 
> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  
>  Thanks very much for help
>  
>  Sherif Yehia
> --- Stefaan Cottenier
> <Stefaan.Cottenier at fys.kuleuven.ac.be> wrote:
> > 
> > 
> > > 1-I used case 6 to get the plot for Fe-f dos
> > > the attached file for f-dos is different than the
> > one
> > > in the note
> > > is it labeling problem or I did something wrong?
> > 
> > It is a labeling error in the notes.
> > 
> > > 2-Could I know how to trace the way the program
> > > identify that
> > > each column belong to each state in the case.qtl
> > i.e.
> > > how did
> > > the program tell that this column is number 7 and
> > for
> > > f-dos
> > 
> > Look at the first lines of case.qtl(up/dn) : there
> > you see a list of labels
> > for each atom. The position in this list is the
> > number you have to use in
> > case.int (tot means total, 0 means L=0, etc.)
> > 
> > Stefaan
> > 
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-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
Tel.: +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11