Quantum ESPRESSO Input for a slab

In summary, the conversation discusses setting an input file for a 2D slab of material in Quantum ESPRESSO and the difference between input for bulk (3D) and slab (2D) materials. It is noted that Quantum ESPRESSO does not have 2D periodicity, unlike CPMD which does but can be difficult to install. For slab calculations in Quantum ESPRESSO, one must increase one of the unit cell dimensions until there is no interaction between the slabs, however it is still considered a 3D system. Tutorials on this topic can be found on the Quantum ESPRESSO website.
  • #1
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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  • #2
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.
 

1. What is Quantum ESPRESSO?

Quantum ESPRESSO is an open-source software package used for ab-initio electronic structure calculations in materials science, condensed matter physics, chemistry, and other related fields.

2. What is a slab in the context of Quantum ESPRESSO?

In Quantum ESPRESSO, a slab refers to a thin layer of material that is modeled in a periodic system. It is often used to represent surfaces or interfaces in solid-state systems.

3. How do I specify the input for a slab in Quantum ESPRESSO?

The input for a slab in Quantum ESPRESSO is specified in the input file through parameters such as the lattice vectors, atomic positions, and boundary conditions. The exact input format may vary depending on the specific calculation and the type of slab being modeled.

4. What are the key considerations when setting up a slab calculation in Quantum ESPRESSO?

Some key considerations when setting up a slab calculation in Quantum ESPRESSO include the choice of exchange-correlation functional, the number of layers in the slab, the vacuum spacing between slabs, and the convergence criteria for the calculation.

5. Are there any tutorials or resources available for using Quantum ESPRESSO for slab calculations?

Yes, Quantum ESPRESSO has a comprehensive manual and user guide that includes tutorials and examples for setting up and running slab calculations. Additionally, there are many online resources and forums where users can find tips and advice from other researchers experienced in using Quantum ESPRESSO for slab calculations.

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