[Wien] Fatband calculation using relativistic basis

[Santu Baidya]

Thank you Prof. Peter Blaha,

Yes it is true that from normal qtl file I can't get p- or d-character of
an atom. But my system is spin polarized. So my case.qtl file means
case.qtlup file which looks like -------

SFIO                                     s-o calc. M||  0.00  0.00  1.00

 LATTICE CONST.= 15.5698 15.5698 15.5698   FERMI ENERGY=   0.51631
 4868 < NMAT < 5000   SPIN=2   NAT=  9      SO 2 KLmax 19
 JATOM  1  MULT= 2  ISPLIT= 2
tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,
 JATOM  2  MULT= 2  ISPLIT= 2
tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,
 JATOM  3  MULT= 2  ISPLIT=-1
tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),,,,,d5/2(5/2),
 JATOM  4  MULT= 2  ISPLIT= 2
tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2),
 JATOM  5  MULT= 4  ISPLIT= 2  tot,s,p,px,py,pz,

As you can see JATOM 3 p- and d- levels are splitted due to spin-orbit
coupling.

To plot d3/2(-3/2) character for JATOM 3 I edited case.insp file as


### Figure configuration
 5.0   3.0                         # paper offset of plot
10.0  15.0                         # xsize,ysize [cm]
 1.0   4                           # major ticks, minor ticks
 1.0   1                           # character height, font switch
 1.1   2    0                      # line width, line switch, color switch
### Data configuration
-1.0  1.0  2                      # energy range, energy switch (1:Ry, 2:eV)
1      0.5226189944                      # Fermi switch,  Fermi-level (in
Ry units)
1   999                            # number of bands for heavier plotting
1,1
3      11    1.2                    # jatom, jtype, size  of heavier
plotting


After that I did   x spaghetti -so -up to get fatbands.


Is not it the way to get fatbands?


Please tell me if I did mistake.


Thanks again.


Santu Baidya






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