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<div dir="auto">Thank you for the quick reply and I will try to analyze the charge density difference.</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Tone Kokalj <tone.kokalj@ijs.si><br>
<b>Sent:</b> Friday, March 14, 2025 11:50:05 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] V2C showing V-V bonds</font>
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<div class="PlainText">Dear Shruthi,<br>
<br>
Yes, this is how you control whether a "stick" indicating a bond is<br>
drawn or not. However, note that such drawn "sticks" are only empirical<br>
indications of bonds (based on interatomic distances) without any<br>
reference to the underlying electronic structure. Furthermore, these<br>
sticks are on/off only. In contrast, chemical bonds do not disappear<br>
abruptly but instead get weaker with increasing distance. To get a<br>
better insight, you need to analyze the electronic structure, and for<br>
chemical bonds, charge density difference is a simple and useful tool.<br>
<br>
Best regards,<br>
Tone<br>
-- <br>
Jožef Stefan Institute, Ljubljana, Slovenia<br>
<br>
<br>
On Fri, 2025-03-14 at 04:04 +0000, Ms.Shruthi A S via users wrote:<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> Hello All,<br>
> <br>
> I am currently working on a 2D V₂C monolayer and successfully<br>
> replicated the band structure reported in the literature. However,<br>
> when visualizing the structure in Xcrysden, it shows an unexpected V-<br>
> V bond. To address this, I modified the chemical connectivity factor<br>
> in the "Modify" option, reducing it from 1.005 to 1.002, which caused<br>
> the bond to disappear. Is this the correct approach, or am I making<br>
> an error?<br>
> <br>
> Thanks and Regards<br>
> Shruthi A S<br>
> Research Scholar, <br>
> Nanoelectronics Research Laboratory<br>
> Department of Electronics,<br>
> Amrita Vishwa Vidyapeetham<br>
> Amrita School of Engineering-Bangalore<br>
> India<br>
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