[CP2K-user] [CP2K:18419] Re: Unit of Wannier spread

[Jürg Hutter]

Hi

that are two alternative definition of the spread (2nd moment). See the relevant publication or the
code for exact definitions.
Units are "internal", so it is all in atomic units. In this case probably scaled by the lattice constant^2.
You need to do some tests (e.g. change box length).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com>
Sent: Sunday, February 5, 2023 11:27 PM
To: cp2k at googlegroups.com
Subject: [CP2K:18411] Re: Unit of Wannier spread

In addition to these I have one more question:

The file containing the spreads of the wannier functions has two entries per wannier center (in addition to the serial number). Which of these should be taken as the spread of the function about its center ? Following is a sample output file from wannier localisation of Na+ ion:

     4
1_1
     1      0.67298188      0.65032503
     2      0.67596471      0.65237914
     3      0.67596623      0.65238057
     4      0.67596488      0.65237931
Total     2.7008776927    2.6074640523

On Sun, 5 Feb 2023 at 02:12, Rajorshi Chattopadhyay <rajorshichat at gmail.com<mailto:rajorshichat at gmail.com>> wrote:
Hello all,

I am trying to print the wannier centers and spreads. I have a couple of questions regarding this:

1. The order in which the wannier centers are printed and the order in which the spreads are printed are the same. Is this right ?
2. What should be the unit of the wannier spreads ?

I thank you in advance for your help/suggestions.

--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany



--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

​

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