Modeling Structure for Quantum espresso


We generally go through a smaller system like 'Si' learn the basics of computational methods, but for our applications in our research, we need to model a more complex system.

So I had come across some tools to model systems for Quantum Espresso.
1. VESTA

In some cases also we can use BURAI to model our system using the modeler tools provided in it.

1. In VESTA we can model different types of solid-state systems including Interfaces. Here are some important tutorials 

Supercell construction and adding Vacuum in Vesta - Ruthenium



Make a heterostructure or interface using Vesta


If you go through the details of these contents then you can have an idea to make your own multilayer or Interface system which can be comparable with Quantum Espresso.

To model any kind of structure, 1st we need the crystallographic information. So we give CIF file as input to the VESTA software.
Here are some places from where you can get your CIF files
1. Materials Cloud (My favorite)

In most of the cases, when you just make a google search for CIF file then Materials Cloud will come in the beginning of the page.


2. In ChemDraw, we can make Quantum Espresso compatible CIF files for a system with molecules.
Sometimes the CIF file from the ChemDraw will not work then you can try putting it in  Mercury and then convert it into the CIF file again.



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