UT theoretical chemistry code forum

Thank You for the suggestion. I tried optimizing the structure with one interstitial in the vacant octahedral position at a higher temperature using GULP. But the interstitial goes back to the vacant site. I will now try the dimer method to get the diffusion path.

Hi Everyone,
I am simulating oxygen interstitial diffusion in fluorite structures. The dominant mechanism is the interstitialcy mechanism but I am having trouble figuring out the saddle point configuration. As I understand it, the configuration should be 2 interstitials with a vacancy in the middle ...