[Wien] specific DOS plots

[Farshad Nejadsattari]

Dear Wien2k community,

   I am working on a compound with 20 independent atoms, 5 of which are
iron and 15 Aluminium, my question is how to plot the density of states
resultant from the contribution of all 5 iron atoms and not each of them
individually. As it appears the options available will only allow me to
calculate the total DOS(contributions from all the atoms) or the total DOS
of each individual atom and not for instance the collective contribution of
5 of them.
below is my input file configuration from w2web:

  please specify which PDOS you want to calculate

You can specify:
  total            (for plotting 'Total DOS')
  N                (to select atom N)
    tot,s,p,d,...  (to select a set of PDOS for previously selected atom N)

The following PDOS is possible: (Header from Al13Fe4.qtl ):

 ATOM  Fe1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Fe2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Fe3: 3  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Fe4: 4  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Fe5: 5  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Al1: 6  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Al2: 7  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Al3: 8  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Al4: 9  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al5: 10  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al6: 11  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al7: 12  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al8: 13  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al9: 14  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al10: 15  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al11: 16  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al12: 17  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al13: 18  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al14: 19  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM Al15: 20  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

can you please inform me on how to plot the density of states arising only
from all 5 iron atoms and excluding the contributions from the aluminium
atoms such that I can produce a plot for density of states of "Iron".

your help and assistance is truly appreciated.

with regards,

Farshad Nejadsattari
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140716/ed7f148c/attachment.htm>