Quantum ESPRESSO Input for a slab

Arun Prasath · Mar 22, 2013

How can I set a Input file for a slab(2D) of material in Quantum ESPRESSO. And what is the difference between the input of bulk material (3D) and slab (2D) of the material ?

TAMEPJLAH · Mar 28, 2013

I'm pretty sure that quantum espresso did not implement 2D periodicity. If I'm not mistaken CPMD has 2D periodicity, although it can be quite annoying to install it. If you want to do a slab calculation in QEspresso, you will have to keep increasing one of the unit cell dimensions until there is no interaction between the slabs. But it is still a 3D system. There are some tutorials about doing this on QEspresso website.

Quantum ESPRESSO Input for a slab

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Quantum ESPRESSO Input for a slab

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