[QE-users] CPMD Setup Guidelines for Metallic 2D Heterostructure System

[Ms.Shruthi A S]

Hello All,

I'm setting up my first CPMD calculation for a metallic 2D heterostructure system using Quantum ESPRESSO. Could someone point me toward reliable guidelines or established practices for the preprocessing steps and initial parameters that typically work well for such systems? Specifically, I'd appreciate guidance on choosing appropriate values for the fictitious electron mass, electronic temperature control parameters, and occupation scheme for the metallic system.

Thanks and Regards
Shruthi A S
Research Scholar,
Nanoelectronics Research Laboratory
Department of Electronics and Communication Engineering,
Amrita Vishwa Vidyapeetham
Amrita School of Engineering-Bangalore
India
Ph +918951110185
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