I am trying to look at the affect of a surface on the DOS of a supercell (in VASP), and found the nice scripts from the group at UT called VTST tools. The split_dos.py script does exactly what I want and separates my DOSCAR into atomic specific DOS files (having used LSORBIT=11). Now I need to sum each atomic file to create the total DOS for that atom, and then sum the total DOS of each atom on a given layer to plot the total DOS of that layer. Is there a script that exists to do this or is that my next project, to create this script?? Thank in advance for any help/suggestions.
I had the same task three months ago and i did not found any tool that separates the bulk into different layers, so i did it by myself. You need to work first with the CONTCAR files and know the ion's index of each layer. After you need to read the DOSCAR file, this file is giving you the DOS of each ion in the same order that you wrote on your POSCAR and simply sum the same points and components,
good luck.
Thanks Jose,
I am writing a bash script to accomplish this task as I will definitely need this for future calculations. I will publish it on GitHub when it’s done and will share the link on this message thread.
That's funny Eric, I sent you a similar shell script I wrote using awk like 4 or 5 years ago. Did you figure it out yet? It's on my github.
https://github.com/Tarbal
I did thanks John. Hope you are doing well!! I’ll take a look at your script to see if I can improve mine. I have become much more acquainted with awk and it’s a great tool in bash scripting. I’ll put my script up when I’ve finalized it (just tweaking the gnuplot parts).
You need to edit to your particular situation, so your mileage may vary
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