[Wien] projected DOS problem

[georg at chem.au.dk]

Probably it's just a question of units. In a non-spinpolarized case lapw2 will
be states pr unit cell and qtl states pr unit cell pr spin.

  Best wishes Georg

Quoting Andrea Salguero <salguero at itp.uni-frankfurt.de>:

> Dear all
> I have a triclinic system, a organic compound, with 28 atoms in the unit cell
> 
> but only one copper atom. The scf cycle has converged very well (ENE, DIS 
> criteria 0.0001), I have calculated DOS and bandstructure without any 
> problem. I wanted to project the Cu-d states in other base, so  I used  one 
> of the default matrices .cf* stored in SRC_templates for d-states 
> (case.cf_d_eg_t2g) and I did the following:
> 
> -> in  case.inq file I introduced the Fermi energy, latom and jatom, this
> file 
> looks like:
> FULL        /FULL      ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
> DOSYM       /NOSYM     ( symmetrization is/is not performed )
> -2.  2.                 ( energy window)
> 0.26577                     ( fermi energy)
> 1                      ( number of atoms for which the DOS are calculated)
> 1  2                    ( jatom  latom   (index of ineq. atom, orbital
> quantum 
> number - only one peratom)
> 
> -> ./qtlpara qtl.def
> this generates a file .qtl1 and I introduce that in tetra.def
> ->modify .int to generate the .dos files 
> -> ./tetra tetra.def
>  -> and then plot
> 
> everything ends without any error message, but when I compared the DOS in the
> 
> new base with the one calculated previously (before to change the basis), all
> 
> is the same except the height of the peaks, the heights are lower than the 
> ones calculated in the old base. Then I superposed old and new DOS graphics 
> and I obtain in the DOS with the new base one half of the peaks compared to 
> the first case, only when I multiply by 2 I obtain the same heights. I tried
> 
> other matrices given in SRC_templates and I obtain again the half.
> 
> I tried the same procedure, with the same matrix in a cubic system and in
> that 
> kind of system this problem didn't appear. Could somebody give me some help?
> 
> 
> Best Regards
> Andrea
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm.html