Questions tagged [k-points]
Questions regarding k-points in crystal geometric settings.
15
questions
8
votes
4answers
441 views
How to know optimal K-points grid values for good DFT calculation?
I am doing DFT calculations with pw.x executable in Quantum Espresso. For this we have to choose right K-points grid in order to perform error-less calculation. But I have no idea about how can I ...
9
votes
1answer
73 views
Monkhorst-Pack, Gamma-centred and gamma only
Sorry if this question is too simple for this community but I still couldn't find an answer to it.
Do gamma-centred and gamma only grid mean the same thing?
If not, what's the difference?
How do they ...
11
votes
1answer
62 views
adaptive k-mesh
Are there any known codes or scripts to generate an adaptive k-mesh for DFT calculations? For example, I'd like to make the k-mesh near the $\Gamma$ point (e.g., half the zone) more denser ($20\...
7
votes
2answers
59 views
Input constraints while comparing different DFT calculated properties for the same material but different atomic arrangement
Let's consider a fictitious AB type binary alloy. AB is known to exist in a B2 type ordered ...
10
votes
1answer
134 views
Increasing supercell size to increase K-points sampling
Suppose I have a system with a property that is highly dependent on the density of k-points, namely the dielectric function. Using a small supercell, say with 4 atoms, I've reached the maximum allowed ...
11
votes
2answers
119 views
Which properties of a material calculated using density functional theory are affected by smearing?
Smearing (smearing width $\sigma$, to be precise) has always been confusing. I understand what it is but can't pin it down when it comes to DFT calculations. Should it be converged like k-points and ...
8
votes
2answers
86 views
k-points convergence for spin polarised vs non-polarised DFT calculations
Spin-polarised calculations come at a computational cost and I tend to take ISPIN = 2 only after I'm done with a proper initial relaxation of the structure, so the ...
6
votes
0answers
50 views
Calculating band structure with HSE using Open_grid (Quantum espresso)
I have executed the SCF calculation and obtained the results. After which I used kmesh.pl to extract k-points. I was able to run wannier calculations but there was an error
Checking info from wannier....
11
votes
2answers
140 views
Band Structure mBJ-LDA using Vasp
I tried to create a band structure for mBJ-LDA using VASP. I found information that the KPOINTS file should be created according to the "0-weight (Fake) SC procedure" (as for HSE)
I have a ...
8
votes
3answers
258 views
How to generate KPOINTS file for HSE06 band-structure calculations?
I have had a look at the example of Silicon provided here
in the WIKIVASP website, and I noticed that the KPOINTS file used for ...
10
votes
1answer
144 views
Is it okay to take a cubic Monkhorst-Pack k-mesh for a non-cubic supercell in a DFT calculation?
Assume that the numbers of k-points in each direction are sufficient.
Example - Lengths of lattice vectors: $2\: 2\: 4$
Required k-mesh: $9\times 9\times 5$
Would a $9\times 9\times 9$ k-mesh work? ...
9
votes
1answer
108 views
How to derive the k-path for monoclinic lattice structure?
Good afternoon all,
My post is inquiring about the mathematical derivation behind the Monoclinic crystal structure (c axis unique).
The Brillouin zone (BZ) I really would like to derive is shown below:...
12
votes
4answers
241 views
How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?
Let's say I want to make k-point convergence test for graphite. And let's say it converges at 12x12x4.
Do I first need to do a k-point convergence test for equal k-points on xyz directions then make ...
13
votes
2answers
211 views
Running Quantum ESPRESSO calculations in Google Colab
So one big problem I experience in doing calculations with Quantum ESPRESSO is that many calculations require a lot of computing power: you need large RAM capacities and powerful processors especially ...
15
votes
1answer
88 views
k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms
For an ordered crystal, we generally converge the k-mesh resolution for a primitive cell or other smaller supercells. We then use this resolution for any other size of the supercell for the same ...
