[Wien] DOS-Question -Fe

[Sherif Yehia]

Dear Thomas

   Sorry for my late answer I had to really do all my
homework(go throw
all last month mail ) Thanks for directing me to
that,this was necessary.

   Yes I am trying to see Dos after calculation of
Spin-orbit as well as
LDA+U for SmCo5. I am not able to see label(----
tot,s-DOS,etc)
for DOS plotting to SmCo5. May be in mixing up/dn the
case.int go with some
default value I don't know.
   I tried Ni and got same magnetic moment as in user
guide band
calculation nice as in literature.It seems that
plotting
'DOS' with the initiation of spin-polarized
calculations for a magnetic
system(e.g. Ni) does not label the orbit the same way
it does with 
non-magnetic Fe.

    I hope to hear your comments and other expert as
well.

Sherif

--- "thomas.mazet" <mazet at lcsm.uhp-nancy.fr> wrote:
> 
> 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
> > > 
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > >
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
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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
> 
> 
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