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<p>Dear Akhil,</p>
<p><br>
</p>
<p><span>In general, how do you plan to calculate these quantities? <br>
</span></p>
<p><span>What theory/method would you use? QE can do many things. <br>
</span></p>
<p><span>There are also codes that interface with QE that can be useful for your</span></p>
<p><span>purpose but it depends on the method you would like to use.</span></p>
<p><span><br>
</span></p>
<p><span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb">For example, CRITIC2 implements Bader's theory using the charge density calculated with
<br>
</span></span></span></p>
<p><span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb">QE and maybe it is useful to calculate what you need.</span></span>
<br>
</span></p>
<p><span class="HwtZe" lang="en"><br>
</span></p>
<p><span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb">I imagine there are other methods you can use as well.</span></span></span><span><br>
</span></p>
<p><span><br>
</span></p>
<p><span>HTH</span></p>
<p><span><br>
</span></p>
<p><span>Regards</span></p>
<p><span>Guido.<br>
</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Akhil g.nair via users <users@lists.quantum-espresso.org><br>
<b>Inviato:</b> marted́ 19 settembre 2023 07:59:51<br>
<b>A:</b> users@lists.quantum-espresso.org<br>
<b>Oggetto:</b> [QE-users] Bond population</font>
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<div dir="ltr" data-setdir="false">Dear Sir/Madam,</div>
<div dir="ltr" data-setdir="false"><br>
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<div dir="ltr" data-setdir="false">I want to study how the bond population (covalent vs. ionic ratio) and bond strength changes when we substitute an atom with another. As I am new to QE, I am not very aware of most of the modules available with it. Please
let me know what is the procedure for this.</div>
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<div dir="ltr" data-setdir="false">Regards</div>
<div dir="ltr" data-setdir="false">Akhil</div>
<div dir="ltr" data-setdir="false">HBNI, India</div>
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