hello every one
I am working on DFT simulation whit Quantum espresso package. I know that for calculate band structure, we should first run a SCF calculation and then Change a bit scf input to make bands input after that run than bands calculation. but actually I dont know in k-points parameter how should insert Coordinate points? Do they have a special arrangement? if yes, in What order?
Hi,
Give a look on this paper(attached).. You can generate high symmetry points using xcrysden...
dear
the choice of the K points depends on the geometry of your material and its first brillouin zone. generaly, the K point path must include high symmetry k points to best scan the band structure and a large number of k points should used.
Hi,
Give a look on this paper(attached).. You can generate high symmetry points using xcrysden...
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running