[Wien] f-orbital of Tb
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Sep 6 13:31:42 CEST 2009
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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--
-----------------------------------------
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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