# Tag Info

## Hot answers tagged k-points

14 votes

### 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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13 votes

• 10k
9 votes

### Is it okay to take a cubic Monkhorst-Pack k-mesh for a non-cubic supercell in a DFT calculation?

It will obviously affect the calculation time, which would be the only reason I would discourage you based on my knowledge. It should not harm anything to continue with a higher symmetry k-mesh, but ...
• 9,801
9 votes

### How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

I agree with the answer provided by Xivi76. I just wanted to add that some codes have a very nice functionality that facilitates convergence: rather than explicitly writing out a $\mathbf{k}$-point ...
• 10k
9 votes

### 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 ...
• 18.5k
9 votes

If you give the explicit points in the KPOINTS file in VASP for a band structure calculation, for example as required for hybrid functionals, the bands will only be calculated at the explicit $\mathbf{... • 10k 8 votes ### 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 ... • 13.6k 8 votes Accepted ### 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 ... • 18.5k 8 votes ### "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 ... • 13.6k 7 votes ### 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 ... • 2,871 7 votes ### 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 ... • 4,268 7 votes ### How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction? As far as my knowledge this a relationship between k-points and lattice constants values. I'll give you an example of a layered hexagonal material WS2: Lattice constants : ... • 5,546 7 votes ### 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 ... • 1,411 7 votes Accepted ### Why is Energy Cut-off and K-Point Convergence necessary in LCAO-based codes like SIESTA? The k-point discretization has the same meaning in plane wave codes as LCAO based codes. In fact, it has the same meaning in all DFT related codes. It defines the integration of the Brillouin zone. ... • 1,724 7 votes ### Doubt about K point selection for 2x2x1 supercell The KPOINTS have an inverse relationship with the real space lattice vectors. In either way, you won't go wrong. I would prefer to test it using 1x1x2, 1x1x3, 1x1x4, etc. This is simply because your c ... • 930 7 votes ### 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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