I want to calculate the mean square displacement of GaAs using CPMD. From the mean square displacement, I want to extract the configuration of atoms (e.g atomic position of Ga and As). Could anyone please give me some guidelines on how I can perform it? Should I use only the cp.x package or by other means? Your time and suggestions would be a great help for me.
Rodolphe Pollet
There is the VMD Diffusion Coefficient plugin, which computes mean square displacement and self-diffusion coefficients.
But keep in mind that dynamical properties can be affected by the electron CP dynamics (depending on your fictitious electron mass) and that long simulation lengths are necessary to converge these calculations.
0 votes
0 thanks
- Badges
- Science topic
- Similar topics
- Engineering
- Modeling
More Md. Jahid Hasan Sagor's questions See All
Similar questions and discussions