Contents
What is K point sampling?
In solid-state theory “k-space” is often used to mean “reciprocal-space” in general, but in electronic-structure theory k-points have a much more specific meaning: they are sampling points in the first Brillouin zone of the material, i.e. the specific region of reciprocal-space which is closest to the origin (0,0,0) ( …
What does the first Brillouin zone signify?
In mathematics and solid state physics, the first Brillouin zone is a uniquely defined primitive cell in reciprocal space….Critical points.
| Symbol | Description |
|---|---|
| Body-centered cubic | |
| H | Corner point joining four edges |
| N | Center of a face |
| P | Corner point joining three edges |
How is the Brillouin zone determined?
The edges of the Brillouin zone can be determined by considering all pairs of corners. If a pair of corners share two planes, there is an edge between these two corners.
How is the sampling of kpoints in VASP determined?
In case VASP does not find a KPOINTS file, the k-point sampling is determined by the KSPACING tag in the INCAR file (or by its default value) instead. The most convenient way to specify the k-point sampling of the first Brillouin zone is to have VASP automatically generate a (shifted) regular mesh of points.
Who is the author of sampling the Brillouin zone?
Martijn MARSMAN Institut fu¨r Materialphysik and Center for Computational Materials Science Universitat Wien, Sensengasse 8, A-1090 Wien, Austria¨ ienna imulation ackage b-initio M. MARSMAN, SAMPLING THEBRILLOUIN-ZONEPage 1 Overview • introduction • k-point meshes • Smearing methods • What to do in practice
How to sample the Brillouin zone by m.marsman?
M. MARSMAN, SAMPLING THEBRILLOUIN-ZONEPage 8 Algorithm: • calculate equally spaced-mesh • shift the mesh if desired • apply all symmetry operations of Bravaislattice to all k-points • extract the irreducible k-points (≡ IBZ) • calculate the proper weighting
Can you calculate the coordinates of points inside the Brillouin zone?
Quantum ESPRESSO (QE) support for the de\\fnition of high symmetry lines inside the Brillouin zone (BZ) is still rather limited. However QE can calculate the coordinates of the vertexes of the BZ and of particular points inside the BZ. These notes show the shape and orientation of the BZ used by QE.