[Wannier] Help: WF centering and projected band dos calculations

[Pandit, Abhiyan]

Dear Stepan and Wanier Team/Experts,

In continuation to this thread: Thank you so much Stepan for your informative response. I will note your points and proceed accordingly.
Could you please also respond to my other questions there?

Best,
Abhiyan

From: "Pandit, Abhiyan" <abhiyan.pandit at csun.edu>
Date: Wednesday, April 23, 2025 at 2:01 PM
To: "wannier at lists.quantum-espresso.org" <wannier at lists.quantum-espresso.org>
Cc: Nicola Marzari <nicola.marzari at epfl.ch>
Subject: Help: WF centering and projected band dos calculations

Dear Wannier Developer(s),

I am using VASP(V-6.5.1)+Wannier90 interface to wannierise the atomic orbitals. Referring to my sample files (INCAR, wannier90.win, and wannier90.wout for bcc Rb) shared in the link:  https://drive.google.com/file/d/19qJwwRKMPEuFVzx_oRowaJae5PCCg06F/view?usp=sharing , I have following queries (which I could not resolve (or not working) through the general overview of the Wannier90 User Guide + Email/Discussion archive).

  1.  How can I constrain (tags to be modified) the Wannier functions (WFs) to completely localize at the desired/finite positions (at defined projection sites) that I want?
  2.  Would the output WFs (*.xsf) be in the same order as the defined projections in the input? How to make this happen if it is not present in my current input file?
  3.  Although I input dos_project and band_project tags, I just get seedname-dos.dat with just two columns, should be total dos; and seedname_band.dat. What other tags should I input and to which files and format would these be written?
  4.  Any obvious comments or feedbacks from your side over my inputs for improvements or better accuracy?

P.S.: This is reposted to my initial post of 04/20/2025 (I changed file attachment to the sharing option here as suggested by Prof. Marzari).

Thank you so much for your valuable support.

Best,
Abhiyan Pandit, PhD
Postdoctoral Researcher,
California State University, Northridge, CA, USA

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