Dear Abhiyan,
Let me answer your question 1.
If there is a symemtry that constrains the WFs at certain positions -
they will stay there. And in your case there is. However, symmetries are
not kept exactly in wanier90.
The maximal localization procedure may deviate from initial projections,
e.g. by constructing hybrid orbitals, if it leads to more localized WFs.
To prevent this, one needs to use Symmetry-sdapted WFs (SAWF), which
forces the WF to retain the same symmetry properties as the initial
projections. However, in the current implementation this procedure does
not work with VASP, and does not allow use of frozen window. (at least
in version 3.1, not sure if any of that is planned to be fixed in the
next release)I recently implemented SAWF in wannierberri, which does
work also with VASP and frozen window, you may have a look here:
https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html
Other option - NOT to use maximal localization (projections-only, or
disentanglement-only), i.e. set num_iter=0.
However, the bigger problem that I see in your wout file is not the
centers, but the spreads - they are too large. As a rule of thumb, if I
see spreads of some WFs that are larger than 10 A^2, I consider the
wannierisation as unsuccessful. But typically a good wannierization has
spreads ~< 5. This typically happens because of inconsistency of
projections with the outer and frozen window that you have selected.
Recently I have written a tool which helps to assure this compatibility,
please have a look here:
https://tutorial.wannier-berri.org/tutorials/7_find_projections/find_projections.html
Best,
Stepan.
On 4/23/25 23:01, Pandit, Abhiyan wrote:
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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