[Wien] specific DOS plots

Thu Jul 17 02:20:31 UTC 2014

It is relatively easy but there are many little details and you have to do it yourself;

the file

    case.int

has the atom or orbital/atom that you want to plot, the DOS of these are put in

    case.dos1ev, case.dos2ev (for non sp-cases)

the 'case.dos1ev' has the first 7 cases of the 'case.int'

'case.dos2ev' has from 8 to 14, etc.

it also creates the

    :dos2

file, this last file you can rename to

    Graf-DOS

and you now can add the cases in 'case.dos*ev', for example;

plot  "BiRuO-U-afm.dos1evup" using 1:2 title "Total"  w l lt 1 lw 2, \
      "BiRuO-U-afm.dos1evup" using 1:5 title "Ru"  w l lt 3 lw 2, \
      "BiRuO-U-afm.dos1evup" using 1:6 title "Ru"  w l lt 4 lw 2, \
      "BiRuO-U-afm.dos2evup" using 1:($2+$3+$4) title "O1"  w l lt 8 lw 2, \
      "BiRuO-U-afm.dos1evup" using 1:($3+$4) title "Bi"  w l lt 2 lw 2

pause -1

Now case.int is:

Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>de)
    11    N   0.000        # NUMBER OF DOS-CASES specified below, G/L/B broadeni
ng (Ry)
    0    1   total        # atom, case=column in qtl-header, label     ***dos1***
    1    1   Bi
    2    1   Bi
    3    1   Ru
    8    1   Ru
    3    1   Ru
    8    1   Ru            ***dos1***
    4    1   O1     ***dos2***
    5    1   O1
    6    1   O1
    7    1   O2
    1    1   Atom1 p
    2    1   Atom2 tot  ***dos2***

Here O1 represents atoms 4, 5 and 6 and ends up in "BiRuO-U-afm.dos2evup"

    using 1:($2+$3+$4)

means add columns 2, 3 and 4, the '$' is put to distinguish from a number. You can put ($2+3), which means add '3' to column '2'

    By the way, you plot with

gnuplot Graf-DOS

Hope to be clear enough!!! (but I doubt it)

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Farshad Nejadsattari <fneja083 at uottawa.ca>
Enviado: miércoles, 16 de julio de 2014 08:11 p.m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] specific DOS plots

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

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