[Wien] How to set LXDOS

[Sherif Yehia]

Hello Wien User

    I am working on Smco5 so I hope to see DOS for 
Sm f orbital we have l =3 to get partial  density for
f states,to see l=3,2,1,0,-1,-2,-3 
1- I  Modify case.struct file let ISPLIT=88 for     
sm atom.
2- Copy the SRC_templates/case.cf_f_nonrel to
case.cf1,
      
3- set lxdos=3 in modules.F of SRC_lapw2        

4-set lxdos to 3 also in
$WIENROOT/SRC_tetra/param.inc, 
  then compile and copy them to my  $WIENROOT.

as had been mention by Prof. Blaha to answer similar
question

my first problem I noticed that ISPLIT keep on
changing 
back to 8 not 88 in case.struct.  I hope I know my
mistake 

here is my case.qtlup

LATTICE CONST.=16.37206 9.45241 7.49088   FERMI
ENERGY=   0.63400
  326 < NMAT <  359   SPIN=2   NATO= 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 


my second question is the case.int has to go with
case.qtl (regarding header) .

I am welcoming all comments to learn how to plot 
density of state for f-orbital
Thanks for your time and effort
Best regard to all

Sherif Yehia

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