VASP Input files: KPOINTS

From EVOCD
Jump to: navigation, search

The KPOINTS files determines the k-points setting, a sample KPOINTS file would include the following lines only:

K-Points # Comment
0 # automatic generation of k-points
Monkhorst # M use Monkhorst Pack
11 11 11 # grid 11x11x11
0 0 0 # shift (usually 0 0 0)

The first line is a comment. If the second line equals zero, k-points are generated automatically using the Monkhorst-Pack's technique (first character in third line equals M). With Supplied KPOINTS file a 11X11X11 Monkhorst-Pack grid is used for the calculations. Note that strings after # sign are just to explain the purpose of the string.

Personal tools
Namespaces

Variants
Actions
home
Materials
Material Models
Design
Resources
Projects
Education
Toolbox