[QE-users] Requested some guidelines in First-principles molecular dynamics

[Md. Jahid Hasan Sagor]

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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