Quantum ESPRESSO Input for a slab

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To set up an input file for a 2D slab in Quantum ESPRESSO, one must adjust the unit cell dimensions to minimize interactions between slabs, as Quantum ESPRESSO primarily handles 3D systems. Unlike bulk materials, slab calculations require careful consideration of periodicity and spacing. While Quantum ESPRESSO does not directly implement 2D periodicity, users can simulate it by extending the dimensions of the unit cell. CPMD is noted for its 2D periodicity capabilities, though installation can be complex. Tutorials on the Quantum ESPRESSO website provide guidance for these slab calculations.
Arun Prasath
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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 ?
 
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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.
 

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