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 <[email protected]> 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 >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
