Re: [SIESTA-L] Help regarding pdosxml and Eig2dos utility

[Mostafa Shabani]

Dear siesta user
Inside the pdosxml folder, there is a file "m_orbital_chooser.f90" and you
should edit it based on your interest atoms and orbitals. The line you
should edit it is
wantit = (( orbid%species == "Fe" ) .and. ( orbid%n == 3 ) .and. (orbid%l
== 2 ))this line extract  (n=3, l=2 , Fe)   3d orbital for Fe
atoms datas from pdos output file.
after you edit this file type make in terminal . and by this command
pdosxml > filename.txt you can obtain the results you want and you can plot
it easily by xmgrace.

On Tue, Nov 21, 2017 at 6:35 AM, BISWAJIT BALL 
wrote:

> Dear Siesta Users,
>
>
>   I am trying to plot pdos using pdosxml and Eig2dos utility. While
> using pdosxml I have systemlabel.pdos file and after running job by using
> command ./pdosxml systemlabel.pdos>x.dat I am getting a x.dat file.
> But the plotting gives only a straight line i.e in the x.dat file out
> of three columns two columns are zero although my system is not spin
> polarised. I want to calculate the individual atoms pdos and understand the
> meaning of each line in m_orbitalchooser.f90 file.
>
>  I have the systemlabel.EIG file and after running job by using
> command Eig2dos -s 0.2 -n 400 -m -15 -M 15 system label, i am getting an
> outputfile but the plotting gives only total pdos.
>   I want to plot individual atoms pdos by using Eig2dos and pdosxml
> utility. So, kindly help me in this regard.
>
>  With best regards
>

[SIESTA-L] Help regarding pdosxml and Eig2dos utility

[BISWAJIT BALL]

Dear Siesta Users,


  I am trying to plot pdos using pdosxml and Eig2dos utility. While
using pdosxml I have systemlabel.pdos file and after running job by using
command ./pdosxml systemlabel.pdos>x.dat I am getting a x.dat file.
But the plotting gives only a straight line i.e in the x.dat file out
of three columns two columns are zero although my system is not spin
polarised. I want to calculate the individual atoms pdos and understand the
meaning of each line in m_orbitalchooser.f90 file.

 I have the systemlabel.EIG file and after running job by using command
Eig2dos -s 0.2 -n 400 -m -15 -M 15 system label, i am getting an outputfile
but the plotting gives only total pdos.
  I want to plot individual atoms pdos by using Eig2dos and pdosxml
utility. So, kindly help me in this regard.

 With best regards