[Wien] DOS-Question -Fe

[Sherif Yehia]

Dear Profs. Cottenier & Mazet

   Thanks to both of you for your answers.This was
very kind.
   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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