UT theoretical chemistry code forum

Dear Ms./Mr,
I would likr to ask if it possible to plot interstitial charge desnity using VASP and how it can be done? I know it can be done using Wien2K but my system is large and no way I can do it using Wien2K. Can you please inform me if it possible.

Thanks in advance for your help

Best,
Arwa

I don't quite know what you mean by interstitial charge density. You can certainly plot the density of any wavefunction or collection of wavefunctions from vasp, so if you determine the band of a localized electron on an interstitial atom, you can plot it. You can also add and subtract charge density (cell with interstitial) - ((cell without interstitial) + (interstitial atom)) to see how the charge density changes upon adding an interstitial. Then, finally, you can look at the Bader volume around the interstitial.