[Wien] f-orbital of Tb

Erjun Kan erjunkan at mail.ustc.edu.cn
Thu Aug 20 16:46:46 CEST 2009


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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