K-resolved projection of the eigenstates

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CHILL
Posts: 25
Joined: Sun Oct 08, 2017 1:37 pm

K-resolved projection of the eigenstates

Post by CHILL » Wed Mar 18, 2020 4:50 pm

Dear experts and users,

For a given k-point I would like to project electronic eigenstates onto atomic orbitals (like PDOS does).
Can I do that in ABINIT somehow?
I am aware that it can be done in Wannier90, but for such a simple task I would like not to use different codes.

Best regards, Mikhail

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: K-resolved projection of the eigenstates

Post by ebousquet » Mon Mar 30, 2020 9:40 am

Dear Mikhail,
There is an ongoing dev that does what you want, i.e. printing a procar file that can be read by a script like pyprocar (https://www.sciencedirect.com/science/a ... via%3Dihub), but this is not out yet. If you are interested by playing with the alpha version anyway, you can contact Matthieu Verstraete or Aldo Romero (last author of the article).
Best wishes,
Eric

CHILL
Posts: 25
Joined: Sun Oct 08, 2017 1:37 pm

Re: K-resolved projection of the eigenstates

Post by CHILL » Sat Apr 04, 2020 6:39 pm

Dear Eric,

Thank you very much for your response.
It is very good to know that such a useful feature is being developed.

Best regards, Mikhail

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