[Wien] Projected DOS calculation using QTL

[Victor Pardo Castro]

Dear Wien2k users,

I'm trying to calculate the DOS of a d-shell projected onto a certain basis for
atom 1 and 2  in my structure. Once I've produced the case.qtl1 and
case.qtl2  files, I don't know how to proceed to produce the case.dos* files.

This is what I've done (I'm using one of the latest versions of the code):

- type the unitary transformation from |lms> to the basis I want into the
case.cf1 and case.cf2 files. The unitarity test goes ok.

- the .inq file is something like:

FULL        /FULL      ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
DOSYM       /NOSYM     ( symmetrization is/is not performed )
-1. 1.5                ( energy window)
0.61159                     ( fermi energy)
2                      ( number of atoms for which the DOS are calculated)
1 2                    ( jatom  latom   (index of ineq. atom, orbital quantum
number - only one per atom)
2 2                    ( jatom  latom   (index of ineq. atom, orbital quantum
number - only one per atom)

- Then I run x qtl -up, x qtl -dn and generate the case.qtl1, case.qtl2 files,
which can be used by tetra to produce the DOS of my wish. The header (of
case.qtl1) looks like
the following:

Title

 LATTICE CONST.=10.6580610.65806 8.98187   FERMI ENERGY=   0.61159
    0 < NMAT <    0   SPIN=2   NATO  1
 JATOM  1  MULT= 1  ISPLIT= 8  projected density of states
 BAND:   1
  -0.91479  1 1.00000    0.00436 0.00003 0.00000 0.00000 0.00001
  -0.91479
  -0.90804  1 1.00000    0.00390 0.00009 0.00006 0.00002 0.00002
  -0.90804

I suppose in these files I have all the necessary information for getting the
DOS but I don't know how to continue, I've searched the mailing list and also
read
the usersguide but couldn't find the clue. My questions are:

- how do I ask tetra to use these files for calculating DOS?. (modifying *.def
files?, but how exactly?).
- 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").
- 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?.

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