A K-point mesh and Monkhorst-Pack

  • A
  • Thread starter Thread starter ramana3797
  • Start date Start date
  • Tags Tags
    Mesh
ramana3797
Messages
19
Reaction score
6
TL;DR Summary
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
 
From the BCS theory of superconductivity is well known that the superfluid density smoothly decreases with increasing temperature. Annihilated superfluid carriers become normal and lose their momenta on lattice atoms. So if we induce a persistent supercurrent in a ring below Tc and after that slowly increase the temperature, we must observe a decrease in the actual supercurrent, because the density of electron pairs and total supercurrent momentum decrease. However, this supercurrent...
Hi. I have got question as in title. How can idea of instantaneous dipole moment for atoms like, for example hydrogen be consistent with idea of orbitals? At my level of knowledge London dispersion forces are derived taking into account Bohr model of atom. But we know today that this model is not correct. If it would be correct I understand that at each time electron is at some point at radius at some angle and there is dipole moment at this time from nucleus to electron at orbit. But how...
Back
Top