Boundary condition for a combined system including crystal and amorphous structure?

02 February 2019 1 4K Report

Dear researchers,

I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank you.

Regards,

Mina

Sinhué López

The periodic conditions should be defined by the crystal part of MnO2.

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