[CP2K-user] [CP2K:20274] How to find lattice constant (Si/GaAs/any material) at finite temperature using CPMD

[Md. Jahid Hasan Sagor]

Hi Expert,

Would anyone please guide me stepwise how can I find lattice parameters of
a material, for example: Si, GaAs, at a finite temperature using
Car-Parrinello Molecular Dynamics (CPMD)?

Best
Md J Hasan
PhD student
Mechanical Engg
University of Maine

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