<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: Source Sans Pro; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div>Dear Robert and all,</div><div>Thanks for your email. Indeed, the quantity I am looking for does not depend on the value of K<font size="1">z<font size="2">. The main issue is that the M<font size="1">mn</font> matrix should calculate on a Kx-Ky plane with any arbitrary K<font size="1">z</font>. Please look at the fallowing input files and let's me know if it's right or wrong.</font></font></div><div><font size="2">Hope to receive your comments.</font></div><div>*****************************************************<br></div><div><font size="2">num_bands = 12 <br>num_wann = 8 <br><br>!spinors = true<br>begin projections<br>Si : sp3<br>end projections</font></div><div><font size="2"><br></font></div><div><font size="2">one_dim_axis = z<br>dist_cutoff_mode = two_dim<br>dist_cutoff = 9.76<br>devel_flag=kmesh_degen <br>skip_B1_tests = .true.<br><br>begin unit_cell_cart<br>bohr<br>-5.1000 0.0000 5.1000<br> 0.0000 5.1000 5.1000<br>-5.1000 5.1000 0.0000<br>end unit_cell_cart<br><br>begin atoms_frac<br>Si 0.00 0.00 0.00 <br>Si -0.25 0.75 -0.25<br>end atoms_frac<br><br>mp_grid = 8 8 1<br><br>begin kpoints<br> 0.00000000 0.00000000 0.00000000 1.562500e-02 <br> 0.00000000 0.12500000 0.00000000 1.562500e-02 <br>. . .<br>end kpoints</font></div><div><font size="2">*************************************************</font></div><div><font size="2">Best, <br></font></div><div><font size="2">Ali</font><br></div><!--axi-signature_placeholder--><br>On Thu, 07/18/2019 08:19 PM, wannier-request@lists.quantum-espresso.org wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="font-family: " source="" sans="" pro",="" sans-serif;="" font-size:="" 10pt;"="">Send Wannier mailing list submissions to<br> <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%77%61%6E%6E%69%65%72" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>or, via email, send a message with subject or body 'help' to<br> <a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a><br><br>You can reach the person managing the list at<br> <a href="mailto:wannier-owner@lists.quantum-espresso.org" target="_blank">wannier-owner@lists.quantum-espresso.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Wannier digest..."<br><br><br>Today's Topics:<br><br> 1. Overlap matrix of a 3D crystal on the Kx-Ky plane (Ali Dehghan)<br> 2. Re: Overlap matrix of a 3D crystal on the Kx-Ky plane<br> (Robert Peyton Cline)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Thu, 18 Jul 2019 17:46:24 +0430<br>From: Ali Dehghan <a href="mailto:<aldehghan@shirazu.ac.ir>" target="_blank"><aldehghan@shirazu.ac.ir></a><br>To: <a href="mailto:a.dehghan711@gmail.com" target="_blank">a.dehghan711@gmail.com</a>, <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>Subject: [Wannier] Overlap matrix of a 3D crystal on the Kx-Ky plane<br>Message-ID: <a href="mailto:<1563455784973996191@shirazu.ac.ir>" target="_blank"><1563455784973996191@shirazu.ac.ir></a><br>Content-Type: text/plain; charset="utf-8"<br><br>?Dear Wannier90 developers,<br><br>For a part of my work, I need to calculate the overlap matrices (Mmn) of a 3D crystal, but I have to compute these separately on any closed 2D manifold lying in the 3D BZ. For example, I want to calculate Mmn on the Kx-Ky plane lying at some Kz. To do this, the K and b vectors must be changed only on the Kx-Ky plane. My question is that how can I explicitly specify this constraint? <br><br>Using the user guide, I tried to prepare the input files. Please find the attached these files and let's me know your comments. <br><br><br><br><br>I would appreciate your prompt response.<br><br><br><br><br> <br><br><br><br><br><br>Sincerely yours,<br><br><br><br><br><br><br> <br><br><br><br><br><br><br><br>Ali Dehghan, <br><br><br>Shiraz university, Iran.<br><br><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0001.html" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%32%30%62%39%64%65%35%31%2F%61%74%74%61%63%68%6D%65%6E%74%2D%30%30%30%31%2E%68%74%6D%6C" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0001.html</a>><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Si.pw2wan<br>Type: application/octet-stream<br>Size: 158 bytes<br>Desc: not available<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0004.obj" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%32%30%62%39%64%65%35%31%2F%61%74%74%61%63%68%6D%65%6E%74%2D%30%30%30%34%2E%6F%62%6A" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0004.obj</a>><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Si.win<br>Type: application/octet-stream<br>Size: 3808 bytes<br>Desc: not available<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0005.obj" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%32%30%62%39%64%65%35%31%2F%61%74%74%61%63%68%6D%65%6E%74%2D%30%30%30%35%2E%6F%62%6A" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0005.obj</a>><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Si.nscf<br>Type: application/octet-stream<br>Size: 3981 bytes<br>Desc: not available<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0006.obj" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%32%30%62%39%64%65%35%31%2F%61%74%74%61%63%68%6D%65%6E%74%2D%30%30%30%36%2E%6F%62%6A" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0006.obj</a>><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Si.scf<br>Type: application/octet-stream<br>Size: 3980 bytes<br>Desc: not available<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0007.obj" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%32%30%62%39%64%65%35%31%2F%61%74%74%61%63%68%6D%65%6E%74%2D%30%30%30%37%2E%6F%62%6A" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/20b9de51/attachment-0007.obj</a>><br><br>------------------------------<br><br>Message: 2<br>Date: Thu, 18 Jul 2019 09:48:46 -0600<br>From: Robert Peyton Cline <a href="mailto:<Robert.Cline@colorado.edu>" target="_blank"><Robert.Cline@colorado.edu></a><br>To: Ali Dehghan <a href="mailto:<aldehghan@shirazu.ac.ir>" target="_blank"><aldehghan@shirazu.ac.ir></a><br>Cc: <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>Subject: Re: [Wannier] Overlap matrix of a 3D crystal on the Kx-Ky<br> plane<br>Message-ID:<br> <CAKj+ROjZnt5o44pa=<a href="mailto:ynz3GCE+69-7oQSiGguZDPN+fYiNyKm+g@mail.gmail.com>" target="_blank">ynz3GCE+69-7oQSiGguZDPN+fYiNyKm+g@mail.gmail.com></a><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear Ali,<br><br>There may be a better way than what I'm about to say, but the first thing I<br>would try is to simply set the k-point sampling to 1 in the Kz direction<br>and then calculate your Mmn overlaps. You can shift the Kz k-point to any<br>value you wish and perform multiple calculations if you want different 2D<br>slices parallel to the Kx-Ky plane of this 3D Brillouin zone.<br><br>Hope that helps,<br>Peyton Cline<br><br>On Thu, Jul 18, 2019 at 7:18 AM Ali Dehghan <a href="mailto:<aldehghan@shirazu.ac.ir>" target="_blank"><aldehghan@shirazu.ac.ir></a> wrote:<br><br>> Dear Wannier90 developers,<br>><br>> For a part of my work, I need to calculate the overlap matrices (Mmn) of<br>> a 3D crystal, but I have to compute these separately on any closed 2D<br>> manifold lying in the 3D BZ. For example, I want to calculate Mmn on the K<br>> x-Ky plane lying at some Kz. To do this, the K and b vectors must be<br>> changed only on the Kx-Ky plane. My question is that how can I explicitly<br>> specify this constraint?<br>> Using the user guide, I tried to prepare the input files. Please find the<br>> attached these files and let's me know your comments.<br>><br>><br>> I would appreciate your prompt response.<br>><br>> Sincerely yours,<br>><br>> Ali Dehghan,<br>> Shiraz university, Iran.<br>> _______________________________________________<br>> Wannier mailing list<br>> <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%77%61%6E%6E%69%65%72" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/75221a35/attachment.html" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%70%69%70%65%72%6D%61%69%6C%2F%77%61%6E%6E%69%65%72%2F%61%74%74%61%63%68%6D%65%6E%74%73%2F%32%30%31%39%30%37%31%38%2F%37%35%32%32%31%61%33%35%2F%61%74%74%61%63%68%6D%65%6E%74%2E%68%74%6D%6C" target="_blank">http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190718/75221a35/attachment.html</a>><br><br>------------------------------<br><br>Subject: Digest Footer<br><br>_______________________________________________<br>Wannier mailing list<br><a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%77%61%6E%6E%69%65%72" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br><br><br>------------------------------<br><br>End of Wannier Digest, Vol 138, Issue 3<br>***************************************<br></div></blockquote></body></html>