<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 class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Greetings Developers,</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
I am trying to do quantum transport calculations in a pristine graphene nanoribbon (72 atoms) made from an orthorhombic graphene unit cell (12 atoms). So I have used one unit cell per principal layer making sure two principal layers are on either lead side
and the conduction area is of 2 unit cells. I am constantly getting the error message while employing automated c2c :<br>
Exiting.......<br>
Sorting techniques exhausted: Inconsistent number of groups among principal layers<br>
<br>
</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
I am using gamma_only calculation for transport. However, I observed that when I used a denser 6x6x1 grid, the system was able to sort the structure into desired principle layers but obviously stopped because transport only works at the gamma point. I am not
sure if it was a fluke because I am not able to reproduce that again with the same denser grid input. One additional thing, in my graphene unit cell (12 atoms) bandstructure, the dirac cone is at gamma point. </div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-size: 11pt;">I am attaching my wannier input files with this email. I would be grateful for any suggestions. <br>
<br>
<b>Output:</b><br>
</span><span style="font-size: 9pt;"><i>Maximum imaginary part of the real-space Hamiltonian: 0.009808</i></span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i><br>
</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> ------------------------------------------------------------------------------</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Maximum real part of the real-space Hamiltonian at each lattice point</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> --------------------------------------------------------------</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Lattice point R Max |H_ij(R)|</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> -1 2.225353</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> 0 13.201661</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> 1 2.225353</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> --------------------------------------------------------------</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i><br>
</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Number of unit cells inside the principal layer: 1</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Number of Wannier Functions inside the principal layer: 30</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> ------------------------- 2c2 Calculation Type: ------------------------------</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> </i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Reading mod_Graphene_6x1.unkg file</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i><br>
</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Sorting WFs into principal layers</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> </i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Inconsistent number of groups among principal layers: restarting sorting...</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i><br>
</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Sorting WFs into principal layers</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> </i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Exiting.......</i></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 9pt; color: rgb(0, 0, 0);">
<i> Sorting techniques exhausted: Inconsistent number of groups among principal layers</i></div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
I hope to hear from you soon.</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Yours sincerely,</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Yuvam Bhateja</div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Politecnico Di Milano</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
</body>
</html>