<div dir="ltr"><div dir="ltr">Hi dear Mr. Panda.</div><div dir="ltr"><br></div><div dir="ltr">Actually, the main way to perform such a task (I believe, but I may be wrong), in your case is to do the Bader analysis.</div><div><br></div><div>A very good explanation on that, including the references, can be found in the Henkelman's group website:</div><div><a href="https://theory.cm.utexas.edu/henkelman/research/bader/">https://theory.cm.utexas.edu/henkelman/research/bader/</a><br></div><div>In there, you can also find their code, which I believe you have already seen in other publications on the topic.</div><div><br></div><div>Another very good technique would be the Yu and Trinkle Method, which is implemented in the CRITIC2 post-processing package:</div><div><a href="https://aoterodelaroza.github.io/critic2/examples/example_11_01_simple-integration/">https://aoterodelaroza.github.io/critic2/examples/example_11_01_simple-integration/</a><br></div><div>Also, you will find the Bader analysis there.</div><div><br></div><div>There's still another good technique, which is the charge density difference, $\Delta \rho$, if you want. There's a thread in this Mailing List concerning this topic, whereon Leonid Kahle answered a user's question, which was very helpful for me:</div><div><a href="https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html">https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html</a><br></div><div><br></div><div><br></div><div>I hope it can help you.</div><div><br></div><div>Best of luck.</div><div dir="ltr"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Marcelo Albuquerque</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Ph.D. Student</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Physics Institute</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center"><div style="text-align:left"><i>Universidade Federal Fluminense (UFF)</i></div></i><div><div><div style="text-align:left"><font face="monospace" color="#000000" size="1"><i style="background-color:rgb(255,255,255)"> Niterói/RJ - Brazil</i></font></div></div></div><div><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 25, 2020 at 8:00 AM Soumyakanta Panda wrote:</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
Hi users<br>
As i am new to quantum espresso so i don't know how to calculate charge<br>
transfer across the interface of a heterostructure. can you provide some<br>
example files or hands-on tutorials on charge transfer analysis.<br>
<br>
Best Regards,<br>
Soumyakanta Panda<br>
Research Scholar<br>
Nano Magnetism and Magnetic Materials Laboratory<br>
IIT Bhubaneswar<br>
<br>
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