[Wannier] Antw: Wannier Digest, Vol 194, Issue 2 (automatic reply: out of office)

[Nicki Hinsche]

Thank you for your email. 

I’m out of the office and will be back latest at 12.08.2024. 
During this period I will have limited access to my email.

I'll try to answer as soon as possible.

Best Regards,
Nicki Frank Hinsche

---------------------------------------------------------
Nicki Frank Hinsche, Dr. rer. nat.
Institute of physics - Theoretical physics, 
Head of electronics & metrology lab, 
Departmental academic advisor for physics, 
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 0.47
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525566
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Today's Topics:

   1. Convergence criterion of maximally localized Wannier
      function. (???)


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Message: 1
Date: Tue, 16 Jul 2024 03:45:57 +0000
From: ??? <dydtlr5506 at gm.gist.ac.kr>
To: "wannier at lists.quantum-espresso.org"
	<wannier at lists.quantum-espresso.org>,
	"users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Subject: [Wannier] Convergence criterion of maximally localized
	Wannier	function.
Message-ID:
	<SE1P216MB1431410A139F79FA070DD592D9A22 at SE1P216MB1431.KORP216.PROD.OUTLOOK.COM>
	
Content-Type: text/plain; charset="euc-kr"

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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