<div dir="ltr">Hello Dr.Hutter,<div><br></div><div>I thank you for your reply.</div><div><br></div><div>I find the following lines in the cp2k localization output file - </div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin:<span class="gmail-Apple-converted-space"> </span>1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Spread Functional <span class="gmail-Apple-converted-space"> </span>sum_in -w_i ln(|z_in|^2)<span class="gmail-Apple-converted-space"> </span>sum_in w_i(1-|z_in|^2)</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Spread Functional <span class="gmail-Apple-converted-space"> </span>sum_in -w_i ln(|z_in|^2)<span class="gmail-Apple-converted-space"> </span>sum_in w_i(1-|z_in|^2)</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">
</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Total Spread (Berry) : <span class="gmail-Apple-converted-space"> </span>2.6523857219<span class="gmail-Apple-converted-space"> </span>2.4557091128</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><font face="arial, sans-serif">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 ? P</font><span style="color:rgb(34,34,34)">lease let me know, i</span><span style="font-family:arial,sans-serif">f you know the cp2k module where these functionals are getting calculated</span><span style="font-family:arial,sans-serif">. I can have a look at the implementations myself.</span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-family:arial,sans-serif"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-family:arial,sans-serif">Thank you in advance </span></p></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 Feb 2023 at 11:07, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
that are two alternative definition of the spread (2nd moment). See the relevant publication or the<br>
code for exact definitions.<br>
Units are "internal", so it is all in atomic units. In this case probably scaled by the lattice constant^2.<br>
You need to do some tests (e.g. change box length).<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>><br>
Sent: Sunday, February 5, 2023 11:27 PM<br>
To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Subject: [CP2K:18411] Re: Unit of Wannier spread<br>
<br>
In addition to these I have one more question:<br>
<br>
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:<br>
<br>
4<br>
1_1<br>
1 0.67298188 0.65032503<br>
2 0.67596471 0.65237914<br>
3 0.67596623 0.65238057<br>
4 0.67596488 0.65237931<br>
Total 2.7008776927 2.6074640523<br>
<br>
On Sun, 5 Feb 2023 at 02:12, Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a><mailto:<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>>> wrote:<br>
Hello all,<br>
<br>
I am trying to print the wannier centers and spreads. I have a couple of questions regarding this:<br>
<br>
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 ?<br>
2. What should be the unit of the wannier spreads ?<br>
<br>
I thank you in advance for your help/suggestions.<br>
<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
<br>
<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div>
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