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)
11N 0.000# NUMBER OF DOS-CASES specified below, G/L/B broadeni
ng (Ry)
01 total# atom, case=column in qtl-header, label
***dos1***
11 Bi
21 Bi
31 Ru
81 Ru
31 Ru
81 Ru***dos1***
41 O1 ***dos2***
51 O1
61 O1
71 O2
11 Atom1 p
21 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-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Farshad Nejadsattari
fneja...@uottawa.ca
Enviado: miércoles, 16 de julio de 2014 08:11 p.m.
Para: wien@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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