Unit of Wannier spread

[Rajorshi Chattopadhyay]

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

[Rajorshi Chattopadhyay]

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 

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>
Sent: Sunday, February 5, 2023 11:27 PM
To: cp...@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 <rajors...@gmail.com<mailto:rajors...@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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[Rajorshi Chattopadhyay]

Hello Dr.Hutter,

I thank you for your reply.

I find the following lines in the cp2k localization output file - 

LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin:  1

    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)

Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)

    Total Spread (Berry) :                   2.6523857219        2.4557091128

I think these definitions of spreads are the ones described in the PRB61-15 Berghold and Mundy paper (Eq 13 and 14). But a leading (1/(2*pi)**2) in the equations is missing here. Do you know if this is the case ?  Please let me know, if you know the cp2k module where these functionals are getting calculated. I can have a look at the implementations myself.

Thank you in advance 

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[Jürg Hutter]

Hi

the spreads are calculated in "centers_spreads_berry" in the file qs_loc_methods.F.

line 504 ff
spread_i = spread_i - weights(jdir)* &
LOG(realpart*realpart + imagpart*imagpart)/twopi/twopi
spread_ii = spread_ii + weights(jdir)* &
(1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>

Sent: Thursday, February 9, 2023 12:12 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18426] Re: Unit of Wannier spread

Hello Dr.Hutter,

I thank you for your reply.

I find the following lines in the cp2k localization output file -

LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin: 1

Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)


Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)

Total Spread (Berry) : 2.6523857219 2.4557091128


I think these definitions of spreads are the ones described in the PRB61-15 Berghold and Mundy paper (Eq 13 and 14). But a leading (1/(2*pi)**2) in the equations is missing here. Do you know if this is the case ? Please let me know, if you know the cp2k module where these functionals are getting calculated. I can have a look at the implementations myself.


Thank you in advance

On Wed, 8 Feb 2023 at 11:07, Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
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: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com<mailto:rajors...@gmail.com>>

Sent: Sunday, February 5, 2023 11:27 PM

To: cp...@googlegroups.com<mailto:cp...@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 <rajors...@gmail.com<mailto:rajors...@gmail.com><mailto:rajors...@gmail.com<mailto:rajors...@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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--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

​

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