Ms Shruthi,
I would suggest to apply:
https://doi.org/10.3390/molecules26134044
and it would be also nice to have a graphical representation
of electron delocalization indices to draw bonds.
Giovanni (Cnr, Italy)
On Fri, Mar 14, 2025 at 04:04:53AM +0000, Ms.Shruthi A S via users wrote:
> I am currently working on a 2D V��C 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?
_______________________________________________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
