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 <biswajitche...@gmail.com> 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>xxxxx.dat I am getting a xxxxx.dat file. > But the plotting gives only a straight line i.e in the xxxxx.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 >
