[Wien] Projected DOS calculation using QTL

[Leonardo Pisani]

> - 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).

> - how do I type in case.int the orbitals I wish to plot?, now I can no longer
> use the header of qtlup and qtldn, isn't it? (in case I want to plot the DOS for
> these "new orbitals").

the first column of case.qtl is some total weight (which I didn't
understand really) therefore you should start counting the columns
from the second (i.e. if you have 5 d orbitals, the column numbers to
write in case.int are 2 3 4 5 6 )

> - 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


>
> Thank you for your help.
>
> --
> 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
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