[Wien] f-orbital of Tb

[Peter Blaha]

Use the latest version of the qtl-program.

Erjun Kan schrieb:
> Dear all,
>  
>  
> I am learning how to use wien2k for f-elements, and want to get the 
> projected DOS of f electrons. In the test calculations,  I have selected 
> the compound: Tb metal.
> The space group of Tb is 194,  P63/mmc.
> After scf calculations and executing the x lapw2 -up -p, and x lapw2 -dn 
> -p,  I write the case.inq as:
>  
> ****************************************************************
> SUMA        /FULL      ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
> DOSYM       /NOSYM     ( symmetrization is/is not performed )
> -9. 9.                 ( energy window)
> 0.50836
> 1                      ( number of atoms for which the DOS are calculated)
> 1 3                    ( jatom  latom   (index of ineq. atom, orbital 
> quantum number - only one per atom)
> ****************************************************************************
>  
> and copy the case.cf_f_nonrel as case.cf1
>  
> After all calculations, the resulted case.qtlup only show 10 columns, 
> which mean the tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3,
> Thus, the problem is how can I get the projected DOS of f electrons of 
> Tb atoms?
>  
> I am appreciated your help!
>  
> Best Regards,
> Kan
>  
> 
> 
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> 
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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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