Questions tagged [k-points]
Questions regarding k-points in crystal geometric settings.
43
questions
2
votes
0
answers
25
views
How do I find out the subdivisions N_1, N_2 and N_3 in BAND STRUCTURE?
I want to find out how to get subdivisions from vasprun.xml of Brillouin zone. Does anyone know how to do this?
- 61
7
votes
0
answers
54
views
How to choose K point for a super cell
I have been told to use VASPKIT in order to obtain the KPOINTS, but VASPKIT only works for Primitive cell and I am currently using a super cell. The super cell has a repeated primitive cell about one ...
- 1,387
2
votes
1
answer
100
views
Reciprocal lattice and k-lattice belong to different groups in VASP
I am trying to do geometry optimization of TiO2 with VASP.
Here is the POSCAR file, which I get from the Materials Project.
...
- 1,427
3
votes
0
answers
64
views
band structure and primitive cell
When I use VASPKIT tool or SeeK-path to generate K-path file for a band structure calculation, it gives a PRIMCELL.vasp file , which has a unit cell that is ...
- 455
5
votes
0
answers
43
views
How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone?
I am trying to get the Fermi contour lines of an FCC crystal system. For this, I am trying to use the wannier90 program. I have already done the wannierzation part successfully. Now I am trying to get ...
- 2,269
6
votes
0
answers
67
views
Minimum number of kpoints for calculation of properties of nanoparticles in vasp
I am a little confused about what should be the correct number of kpoints that I wanna use. I am currently working on a small cluster so picking a high value(even around 10) gives me a memory fault. ...
- 1,387
7
votes
2
answers
187
views
Why do we need to use fake k-points when doing HSE band structure in VASP?
I want to know why we need fake k-points in HSE band structure calculation? I mean why we can't take a simple high symmetric path like we do in PBE calculation?
6
votes
1
answer
125
views
How could I fold a specific high symmetry point to the Gamma point?
How could I get the Brillouin Zone of 2*2 supercell? I tried to use see k-path website, but when I upload a supercell, it still generates the Brillouin Zone of the unit cell.
What I want to do is to ...
- 1,427
4
votes
0
answers
30
views
Do the VBM and CBM have to be on the high symmetry point? [duplicate]
I am trying to generate the band structure of a slab, a lot of tutorials tell me that I need to generate the high symmetry K point path, but I am wondering that if the VBM and CBM have to be on the ...
- 1,427
13
votes
1
answer
152
views
Physical interpretation of k-points
What is the Physical interpretation of the k-points used in ab initio calculations? Why must the number of k-points be optimized rather than just using some large fixed number of them?
- 429
10
votes
2
answers
114
views
Doubt about K point selection for 2x2x1 supercell
I have one doubt about K points selection for a supercell. I construct one 2X2X1 supercell with 64 atoms having a=11.19, b=11.19, c=5.59. For checking K points convergence test with energy should I ...
- 653
8
votes
1
answer
121
views
Generating a Gamma centered uniform k mesh in SIESTA DFT
The SIESTA DFT software provides to incorporate a Monkhorst-Pack k grid in DFT calculations. However to use the results with the BoltzTraP2 software, a Gamma centered k-grid with uniform distribution ...
- 2,454
7
votes
1
answer
94
views
Monkhorst – Pack sampling: How many k points one should take
Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 3, Page No. 59
A useful rule of thumb is that calculations that have similar
densities of k ...
- 633
13
votes
1
answer
328
views
Doubt about energy convergence with different k points
During the convergence test of k points, I observed my energy start increasing instead of decreasing. I am doubtful is this correct or I am doing something wrong. can I take the appropriate K point in ...
- 653
3
votes
1
answer
193
views
How to do lattice optimization, encut optimization and Kpoint optimization in VASP?
What is the procedure to do lattice optimization, encut optimization and kpoint optimization in VASP?
Thank you in advance.
- 429
8
votes
1
answer
66
views
What is the M-point of an orthorhombic crystal structure?
In this paper, they have plotted the band structure of orthorhombic $\ce{CsPbI3}$ using Wein2k. The k-path given here is Γ—X—R—Z—Γ—X—R—A—M—X, but I cannot find the M point in the orthorhombic crystal ...
- 181
8
votes
1
answer
129
views
Valleys and time reversal symmetry (Zeeman effect)
Right now I'm focused on transition metal dichalcogenides. These compounds in the Brillouin zone have valleys in the valence band and in the conduction band at points K and -K. From what I've seen of ...
- 1,723
12
votes
1
answer
787
views
What does occupations='tetrahedra' mean in Quantum ESPRESSO?
I am trying to understand Quantum ESPRESSO input file, line by line. So far everything seems pretty easy to understand. However, I do not know what ...
- 325
15
votes
4
answers
1k
views
How to generate the high symmetry paths for band structure calculations?
Suppose I want to calculate the band structure of a material system along a specific high symmetry path in the Brillouin Zone. If the point group of the system is given, how can I easily compute the ...
- 151
11
votes
1
answer
549
views
Why is Energy Cut-off and K-Point Convergence necessary in LCAO-based codes like SIESTA?
I am new to DFT-simulation and I wish to understand how it works behind the scene. As the title suggests I don't understand why LCAO-based codes have to define K-points and cut-off energies. I ...
- 113
8
votes
1
answer
119
views
"A dense k mesh of 40,000 k points was used in the Brillouin zone". How is this number obtained?
In publications, I usually see the statement "A dense k-mesh of 40,000 k-points was used in the Brillouin zone". An example of this is in this paper. But in the paper they have ...
- 159
11
votes
1
answer
351
views
Number of KPOINTS in irreducible part of Brillouin zone
I want to investigate the comparison of Total Energy per cell with respect to the number of KPOINTS in the irreducible part of the Brillouin zone but I do not know ...
- 1,515
6
votes
2
answers
74
views
Does SOC band structure calculations require higher number of k-grids?
In so many papers I see that they carry out soc band structure calculations with much higher kgrid than used for the geometry optimization. Whats the logic behind that?
user1263
4
votes
2
answers
114
views
Energy per unit cell in NWChem differs for different supercells despite the same k-points density
I try to compute the unit cell energy of the $\ce{Ti2CO2}$ MXene with NWchem.
Computing the 1x1 supercell with 4x4x1 K-points grid I got -1875 Ha.
Computing the 2x2 supercell with 2x2x1 K-points grid ...
- 430
10
votes
1
answer
332
views
How to analyze the band symmetry with Quantum ESPRESSO?
This question is related to this paper: J. Phys. Chem. Lett. 2017, 8, 13, 2999–3007
The above figure shows symmetry analysis for the band structure. The author writes:
The band symmetry and parity ...
- 13.6k
10
votes
2
answers
146
views
Validity of interpolation for density of states?
A density of states (DoS) curve seems like an example of a curve for which curve fitting doesn't seem to make sense, or does it? How could we interpolate on such a curve, given that we got the curve ...
- 4,985
13
votes
1
answer
289
views
Is total energy difference lower than 1 meV/atom good enough for k-point convergence?
How much energy difference could be considered as tight convergence? Is total energy difference lower than 1 meV/atom good enough for kpoint convergence for total energy calculation?
- 221
7
votes
1
answer
529
views
k-points: Odd vs. Even
As mysterious as k-points are, why is there a cut-off for an odd and even k-mesh preference?
On the VASP wiki page titled, "Number of k points and method for smearing", they say results when ...
- 4,985
12
votes
5
answers
3k
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 ...
- 2,269
13
votes
1
answer
1k
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 ...
- 781
11
votes
1
answer
137
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\...
- 1,988
7
votes
2
answers
79
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 ...
- 4,985
11
votes
1
answer
542
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 ...
- 3,028
11
votes
2
answers
256
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 ...
- 4,985
9
votes
2
answers
186
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 ...
- 4,985
7
votes
0
answers
406
views
Calculating band structure with HSE using Open_grid (Quantum ESPRESSO) [closed]
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....
13
votes
2
answers
1k
views
mBJ-LDA band structure calculation using VASP
I tried to create a band structure with the mBJ-LDA method using VASP. I found information that the KPOINTS file should be created according to the "0-weight (...
- 541
10
votes
3
answers
1k
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 ...
- 5,546
10
votes
1
answer
190
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? ...
- 4,985
10
votes
1
answer
498
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:...
- 181
13
votes
4
answers
1k
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 ...
- 131
18
votes
3
answers
1k
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 ...
- 1,081
16
votes
1
answer
132
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 ...
- 4,985