# 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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### mBJ-LDA band structure calculation using VASP

Here I will take Mg3Sb2 from Materials Project as an example to demonstrate the bandstructure calculation flow with the MBJ method. (I) structure relaxation (II) PBE band calculation based on the ...
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### 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 ...
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### 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 ...
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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 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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### 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 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 : ...
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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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### 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. ...
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