[Pw_forum] dielectric constant for a metal oxide

[Samin, Adib J.]

Dear Quantum Espresso Users,


I am interested in calculating the dielectric tensor for a metal oxide. However, I am uncertain how to proceed with this calculation.

Based on my knowledge, I know that Hubbard U corrections are typically needed for metal oxides in order to predict the correct insulating behavior. However, if I describe the system as a metal (with smearing and a degauss value) with Hubbard U then the code may lead to an error because the dielectric constant for a metal is infinite.

Is there a way around this problem? Any advice would be greatly appreciated.


Thanks,

Adib Samin


Adib Samin

Postdoctoral Researcher

The Department of Aerospace and Mechanical Engineering

The Ohio State University




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