[Wien] Projected DOS calculation using QTL

[Victor Pardo Castro]

Dear Leonardo and WIEN2k users,

thanks a lot for your help. I think I got it now. What puzzled me most was not
to have a case.qtl1up and case.qtl1dn file as an output from x qtl -up/dn. If I
understood right, we actually need the case.qtl1 file from x qtl -up and another
case.qtl1 file from x qtl -dn. Then, it should be easier if the program qtl
would print its output to case.qtl1up and case.qtl1dn, isn't it?. Maybe I'm
wrong and I still don't understand how it all goes (there must be a reason for
this being as it is, but I just don't get it).

Regards,

> > - how do I ask tetra to use these files for calculating DOS?. (modifying
> *.def
> > files?, but how exactly?).
>
> in tetra.def substitute case.qtl with case.qtl1 (or 2).

> > - Do I need to produce the case.qtlup and case.qtldn files?
> > - how do I get the up/dn spin information from the qtl1, qtl2 files?.
>
> in spin-polarized cases, I use a "poor man" way to calculate
>  .qtl1 for up or .qtl1 for dn, that is to add in the qtl.def file
> the up or dn label to the  case.vector, case.energy
> and case.vsp names


-- 
Victor Pardo (PhD Student)
Electromagnetism - Applied Physics Department
University Santiago de Compostela
Facultad de Fisica, Campus Sur s/n, E-15782 Santiago de Compostela (Spain)
Phone: +34 981 563100 Ext:13960     email: vpardo at usc.es