[QE-users] [SUSPECT ATTACHMENT REMOVED] How to sum ldos of atoms orbitals in PDOS calculation???

[Vivek Christhunathan]

Hi Everyone,

Greetings of the day!!!

I am trying to plot the projected density of states (PDOS) for my material.
I have received the data for all the orbitals (s,p,d) of atoms by running
pdos.in. But when I tried to do the summing for the selecting orbitals (ex.
total-s.dat, total-p.dat and etc..) by using sumpdos.x, it combined all the
pdos together such as pdos-up, pdos-down and also ldos. So that, I got a
very strange graph when I plotted total-s.dat, total-p.dat, etc. Now, I
only want to sum all the ldos of selecting orbitals to plot a decent pdos
graph for each orbital of the system. Can you please help me out in this
regard? It's highly appreciated If you share your script file with me or
guide me to get that file to extract the ldos alone.

Please find the .zip attached which contains input and output files for the
reference.

Thanks in advance.

Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Room 2053

Alice Perry Engineering Building

National University of Ireland Galway

Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742
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