# Tag Info

### Running Quantum ESPRESSO calculations in Google Colab

A little background on why I asked this question: I have a desktop PC with an AMD Ryzen 5 processor, 4 cores 8 logical threads and 32GB DDR4 RAM. I'm trying to do DFT-GGA calculations on a 2D Xene ...
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### How to generate the high symmetry paths for band structure calculations?

If you are really interested in learning how to generate the path, I strongly advice you to avoid using any automatic tool like suggested in previous answers. In the Wiki page entitle Brillouin zone ...
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### Number of KPOINTS in irreducible part of Brillouin zone

It is not necessary to care about the total energy versus the number of k points in irreducible reciprocal space, which is closely related to the symmetry of the investigated structure. Of course, you ...
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### Physical interpretation of k-points

In order to answer this, I will introduce k-points in two different ways. 1. Bloch's theorem The usual approach to introducing k-points is to start with Bloch's theorem. In a periodic potential $V$, ...
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### Is total energy difference lower than 1 meV/atom good enough for k-point convergence?

When using a method like density functional theory we have to consider the accuracy of (i) the numerical solution of the problem and (ii) the physical model we use. The convergence you are refering to ...
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### Which properties of a material calculated using density functional theory are affected by smearing?

In brief, it will influence the electronic energy and thereby all properties derived from that. Too small a smearing width and you might have trouble converging the self-consistent field. Too large ...
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### How to generate the high symmetry paths for band structure calculations?

Pymatgen can definitely do what you are asking for. You can find several algorithms under the pymatgen.symmetry.kpath module here. I include a minimal example below ...
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### k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms

Very good question. I think that when you select one of the many different disordered structures as been a representative one, that structure is not disordered anymore, it is an structure as any ...
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### How to know optimal K-points grid values for good DFT calculation?

You can upload your structure [many formats are supported] into the following website to generate the input file for your Quantum Espresso calculation. Materials Cloud Website There are three ...
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### How to know optimal K-points grid values for good DFT calculation?

To build on the other good answers here, there are also numerous ways to generate k-point grids. The most common method (described here) is Monkhorst-Pack, which is the method you'll see in typical ...
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### Running Quantum ESPRESSO calculations in Google Colab

You can check this article I've written on doing the same, but without using the ASE python library. Just create the input file as you would normally do along with the pseudo-potential files and keep ...
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### How to generate KPOINTS file for HSE06 band-structure calculations?

In order to generate the k-path for any material, the first thing to know is the crystal system (a,b) of it. This information can be obtained experimentally via X-ray diffraction analysis, form the ...
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### "A dense k mesh of 40,000 k points was used in the Brillouin zone". How is this number obtained?

The computational content of the cited paper includes two parts: DFT calculations (such as band structures) with QE; Transport calculations (such as Seebeck coefficients) with BoltzTraP based on DFT ...
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### How to generate KPOINTS file for HSE06 band-structure calculations?

To add to ProfM's answer, you can generate lists of k-points along high-symmetry paths in the Brillouin zone using XCrySDen. Open your structure (you can format it as a XYZ file) and go to the Tools ...
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