[QE-users] Convergence criterion of maximally localized Wannier function.

[임용식]

Dear all

Hello.

My question is related to how to use wannier90.

In "wannier90.win" file, I heard that as the value of "num_iter(tag in wannier90.win)" is higher, spread of Wannier function(=WF) is gradually lower in wannier 90.

Q1) If so, is this procedure that minimize the spread of WF meaningful physically??. I think this procedure doesn't represent any material's property, because this procedure can change the picture of WF at any time.

If I use a lot of "num_iter" for any orbital, the spread will be minimized.

Q2) In this case, when different people draw the maximally minimized WF for the same material, is there the method they can be compared?
Or is there a standard value for minimizing the spread of WF?

I would like to know the criteria for WF being minimized and then compare my WF with other pepole's.


Q3) Would you share paper related to my question?



Thank you.


Gwanju Institute Science and Technonlogy.
Yongsik Lym.
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