Dear QE community, 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.
Best Regards Md Jahid Hasan PhD Student, Mechanical Engineering University of Maine
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