search

vasp-dev / py4vasp

Python interface for VASP
https://vasp.at/py4vasp/latest/
Apache License 2.0
78 stars 20 forks source link

Project DOS extraction #170

Open samtsevich opened 3 weeks ago

samtsevich commented 3 weeks ago

Hello!

I did not find the way how projected DOS can be parsed from the VASP outputs, and documentation says nothing about it. Of course, I can parse that manually, but seems like py4vasp should have such a functionality, isn't it?

martin-schlipf commented 2 weeks ago

You can provide an optional argument selection that allows you to plot the projected DOS. https://vasp.at/py4vasp/latest/calculation/dos/#py4vasp.calculation._dos.Dos.to_graph

samtsevich commented 2 weeks ago

Thanks for the reply @martin-schlipf But what if I want to get it as arrays of energies and weights? Is there any way to do that?

martin-schlipf commented 2 weeks ago

Yes, if you use the read or to_dict function instead.