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General Questions and Answers / Re: Help in python code
« on: Yesterday at 01:00 »
The plotting script is not helpful to answer the question, it's just plotting data once you have already extracted it. The question is really about how you computed the DOS, with which projections, and how to extract them. It's also a bit unclear what you want to plot, do you need multiple lines for the projected DOS of p-orbitals, one line for each atom, or just p for all atoms, one line? I guess my confusion is from the "loop", is it over atoms or projections? Seems like you should use ProjectOnShellsByElement, but I agree it's a bit hard to know from the manual how you use "evaluate" to get the individual data out. If you give me a bit more info, I can try to help.