A K-point mesh and Monkhorst-Pack

  • Thread starter Thread starter ramana3797
  • Start date Start date
  • Tags Tags
    Mesh
Click For Summary
The K-point mesh and Monkhorst-Pack are related concepts used in VASP calculations, with the Monkhorst-Pack method providing a regular sampling of the first Brillouin zone. The variation in K-point mesh size with increasing cell numbers can be attributed to different approaches in research papers, where some may increase the Monkhorst-Pack density while others decrease the K-point mesh. This discrepancy may stem from the exploitation of symmetries in the calculations. Understanding the specific context and definitions from resources like the VASP Wiki can clarify these differences. Further insights on this topic would be beneficial for deeper comprehension.
ramana3797
Messages
19
Reaction score
6
TL;DR
I am confused as how these are used in VASP calculations
Are the K-point mesh and monkhorst pack same. I was reading research papers using VASP and in some papers as the number of cells increases the Monkhorst Pack increases but in others the K-Point mesh decreases. Could some one clarify how these are used in the calculations.
 
Physics news on Phys.org
Hej ramana3797,

I am not sure (since I sometimes read in this context how people babble about symmetries being exploited), so take this with a grain of salt, BUT...

In this article of the VASP-Wiki

https://www.vasp.at/wiki/index.php/KPOINTS

you find a concrete definition of the k-points in a Monkhorst-Pack-mesh. Looking at this expression reveals then, that the mesh seems to be just a "regular sampling of the first Brillouin-zone" but shifted. (The periodicity of band-structures allows for this shift.)

If you found out more about this, I would be happy to hear about it.

Hälsningar
Sebastian
 
A relative asked me about the following article: Experimental observation of a time rondeau crystal https://www.nature.com/articles/s41567-025-03028-y I pointed my relative to following article: Scientists Discovered a Time Crystal That Reveals a New Way to Order Time https://www.yahoo.com/news/articles/scientists-discovered-time-crystal-reveals-180055389.html This area is outside of my regular experience. I'm interested in radiation effects in polycrystalline material, i.e., grain...

Similar threads

  • · Replies 1 ·
Replies
1
Views
836
  • · Replies 3 ·
Replies
3
Views
338
  • · Replies 1 ·
Replies
1
Views
2K
Replies
5
Views
2K
Replies
0
Views
2K
  • · Replies 3 ·
Replies
3
Views
1K
  • · Replies 13 ·
Replies
13
Views
2K
Replies
15
Views
3K
Replies
9
Views
3K
  • · Replies 16 ·
Replies
16
Views
3K