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<DIV><FONT face=Verdana size=2>Dear all,</FONT></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>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.</DIV>
<DIV>The space group of Tb is 194, P63/mmc. </DIV>
<DIV>After scf calculations and executing the x lapw2 -up -p, and x lapw2 -dn
-p, I write the case.inq as:</DIV>
<DIV> </DIV>
<DIV>****************************************************************</DIV>
<DIV>SUMA
/FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2
extra)<BR>DOSYM
/NOSYM ( symmetrization is/is not performed )<BR>-9.
9.
( energy
window)<BR>0.50836<BR>1
( number of atoms for which the DOS are calculated)<BR>1
3
( jatom latom (index of ineq. atom, orbital quantum number -
only one per atom)</DIV>
<DIV>****************************************************************************</DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV>and copy the case.cf_f_nonrel as case.cf1</DIV>
<DIV> </DIV>
<DIV>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,</DIV>
<DIV>Thus, the problem is how can I get the projected DOS of f electrons of Tb
atoms?</DIV>
<DIV> </DIV>
<DIV>I am appreciated your help!</DIV>
<DIV> </DIV>
<DIV>Best Regards,</DIV>
<DIV>Kan</DIV>
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