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

[Md. Jahid Hasan Sagor]

Actually, I have to calculate Dielectric constant for GaAs for different
temperatures (not 0 k). To do that, I need to extract atomic positions for
different RMS using CPMD. If anyone know someone/ or give some guidelines,
it would be great help for me.

Thank you.

On Tue, Jan 9, 2024, 2:09 PM Md. Jahid Hasan Sagor <md.sagor at maine.edu>
wrote:

> 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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