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General Questions and Answers / Help in python code
« on: December 6, 2023, 05:11 »
Dear Expert
My python code for DOS works perfectly fine but I need to adjust a bit which I already tried but I couldn't succeeded. Can anyone share some tips or tricks so I can get required DOS.
Please find the attached code - there are two part of code
1) # Plot DOS 1 in the first subplot
Herein, I have stanene nanoribbons consist of Tin 120 and H 24 (total 144 atoms) - my code gives me DOS for complete system but I am interested in
- Only p-orbitals of Tin, I know about projection stuff but I don't know how to loop it over complete all Tin.
2) # Plot DOS 2 in the second subplot
Herein, I adsorbed FeSn10 on stanene nanoribbon and I am interested in
- Both p - orbitals of Tin, and Fe (atom indices = 144 and d-orbitals)
Thank you
My python code for DOS works perfectly fine but I need to adjust a bit which I already tried but I couldn't succeeded. Can anyone share some tips or tricks so I can get required DOS.
Please find the attached code - there are two part of code
1) # Plot DOS 1 in the first subplot
Herein, I have stanene nanoribbons consist of Tin 120 and H 24 (total 144 atoms) - my code gives me DOS for complete system but I am interested in
- Only p-orbitals of Tin, I know about projection stuff but I don't know how to loop it over complete all Tin.
2) # Plot DOS 2 in the second subplot
Herein, I adsorbed FeSn10 on stanene nanoribbon and I am interested in
- Both p - orbitals of Tin, and Fe (atom indices = 144 and d-orbitals)
Thank you