<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Hi,</p>
<p><br>
</p>
<p>Thanks for the answer.</p>
<p>If I would get into any issues I will inform you.</p>
<p><br>
</p>
<p>Regards,</p>
<p>Ghadiyali Mohammed Kader</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Dominik Gresch <greschd@phys.ethz.ch><br>
<b>Sent:</b> Monday, March 27, 2017 4:57 PM<br>
<b>To:</b> Mohammed Ghadiyali; wannier@quantum-espresso.org<br>
<b>Subject:</b> Re: [Wannier] Extraction of Tight Binding parameters.</font>
<div> </div>
</div>
<div>
<p>Hi Mohammed,</p>
<p><br>
</p>
<p>I have implemented a simple tight-binding code (TBmodels) which can interface to both Wannier90 and kwant:
<a href="http://z2pack.ethz.ch/tbmodels/doc/1.1/" id="LPlnk685073" previewremoved="true">
http://z2pack.ethz.ch/tbmodels/doc/1.1/</a><br>
</p>
<p><br>
</p>
<p>Here's the tutorial how to read from Wannier90 output: <a href="http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html#using-wannier90-output" id="LPlnk540256" previewremoved="true">
http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html#using-wannier90-output</a><br>
</p>
<p>And an example how to create a kwant system (as Jupyter notebook): <a href="https://github.com/Z2PackDev/TBmodels/tree/master/examples/kwant_interface" id="LPlnk214421">
https://github.com/Z2PackDev/TBmodels/tree/master/examples/kwant_interface</a></p>
<p><br>
</p>
<p>The procedure for creating the kwant system is as follows: <br>
</p>
<p> - create a TBmodels model from Wannier90 output<br>
</p>
<p> - create a kwant lattice from the TBmodels model<br>
</p>
<p> - define the geometry of the sample within kwant</p>
<p> - use TBmodels to set the hopping and on-site parameters for the sample<br>
</p>
<p><br>
</p>
<p>The orbitals are grouped into sub-lattices in kwant by their position. For performance reasons, it might make sense to set the orbital positions explicitly instead of just reading the Wannier positions (to get fewer sublattices).<br>
</p>
<p><br>
</p>
<p>Unfortunately the kwant interface is not yet very extensively tested, so please let me know if you encounter any problems.</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Dominik Gresch<br>
</p>
<br>
<div class="moz-cite-prefix">On 27.03.2017 12:49, Mohammed Ghadiyali wrote:<br>
</div>
<blockquote type="cite">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Hi All,</p>
<p><br>
</p>
<p>I 'm currently using QE for my calculations. But for further calculations I am planning to use kwant [1].</p>
<p>Kwant is a tight binding software and I require tight binding parameter or hopping parameter. It would be </p>
<p>helpful if some one could give a procedure to get these parameters for the wannire 90.</p>
<p><br>
</p>
<p>Regards and Thanks,</p>
<p>Ghadiyali Mohammed Kader,</p>
<p>Dept. of Physics,</p>
<p>University of Mumbai.</p>
<p><br>
</p>
<p>Ref:</p>
<p>[1]: <a href="https://kwant-project.org/" class="OWAAutoLink" id="LPlnk210709" previewremoved="true">https://kwant-project.org/</a></p>
<p><br>
</p>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset> <br>
<pre>_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a>
</pre>
</blockquote>
<br>
</div>
</div>
</div>
</body>
</html>