[Wien] d5/2 and d3/2 states of tungsten

[Peter Blaha]

The currently released version of qtl cannot do SO-splitting for 
non-spinpolarized setup. It will work in the next version which I plan 
to release in a couple of days.

In the meantime you have to initialize your case in a spin-polarized 
setup, then do   runsp_c_lapw -p -so     and    x qtl -up -so -p


Md. Fhokrul Islam schrieb:
> Dear Wien2k users,
>  
>      I am trying to calculate the density of states of d5/2 and d3/2 
> states of tungsten using qtl package of wien2k following the 
> instructions manual and have run
>  
> run_lapw -p -i 200 -ec 0.00001 -cc 0.001 -so
> x qtl -p -so
>  
> It generates case.inq file as follows
>  
> -9.0   3.0           Emin  Emax
>    1                   number of atoms
>    1  -1  1  0       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 
>  
> but resulting case.qtl file gives only zeros (a part of it is shown 
> below). I am not sure where I am going wrong. Any suggestions will be 
> appreciated.
>  
> Thanks,
> fislam
>  
>  
>  LATTICE CONST.=  5.9814  5.9814  5.9814   FERMI ENERGY=   1.02990
>   102 < NMAT <  118   SPIN=1   NAT=  1      SO 0 KLmax 11
>  JATOM  1  MULT= 1  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),
>  
>   -0.95643  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -0.95643  2 1.00000
>   -0.95645  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -0.95645  2 1.00000
>  BAND:  23
>    0.33609  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>    0.33609  2 1.00000
>    0.36760  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>    0.36760  2 1.00000
> 
> 
>  
> 
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