[Wien] Fatband calculation using relativistic basis

[Peter Blaha]

you showed the header of the qtlup file, but please also chaeck the numbers
for bands close to EF (0.5 Ry), if these numbers are non-zero

case.insp looks ok. Maybe you increase the radius factor from 1.2 to 5.0 to
see bigger circles.

Am 25.09.2013 07:41, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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