Thank you for the quick reply and I will try to analyze the charge density difference.
Sent from Outlook for Android<https://aka.ms/AAb9ysg> ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Tone Kokalj <tone.kok...@ijs.si> Sent: Friday, March 14, 2025 11:50:05 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] V2C showing V-V bonds Dear Shruthi, Yes, this is how you control whether a "stick" indicating a bond is drawn or not. However, note that such drawn "sticks" are only empirical indications of bonds (based on interatomic distances) without any reference to the underlying electronic structure. Furthermore, these sticks are on/off only. In contrast, chemical bonds do not disappear abruptly but instead get weaker with increasing distance. To get a better insight, you need to analyze the electronic structure, and for chemical bonds, charge density difference is a simple and useful tool. Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Fri, 2025-03-14 at 04:04 +0000, Ms.Shruthi A S via users wrote: > > > > > > Hello All, > > I am currently working on a 2D V₂C monolayer and successfully > replicated the band structure reported in the literature. However, > when visualizing the structure in Xcrysden, it shows an unexpected V- > V bond. To address this, I modified the chemical connectivity factor > in the "Modify" option, reducing it from 1.005 to 1.002, which caused > the bond to disappear. Is this the correct approach, or am I making > an error? > > Thanks and Regards > Shruthi A S > Research Scholar, > Nanoelectronics Research Laboratory > Department of Electronics, > Amrita Vishwa Vidyapeetham > Amrita School of Engineering-Bangalore > India > _____________________________________________________________________ > __________ > The Quantum ESPRESSO Foundation stands in solidarity with all > civilians worldwide who are victims of terrorism, military > aggression, and indiscriminate warfare. > --------------------------------------------------------------------- > ----------- > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
