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Manual Pseudopotentials and orbitals Examples


3.1.3 The KPT file

The k-point file contains a few lines as follows,


4 4 4 0.0 0.0 0.0

The first line is a keyword, and it can be set as K POINTS, or KPOINTS or just K.
The second line is an integer, and its value determines how to get k-points. In this example, ‘0’ means using Monkhorst-Pack (MP) method to generate k-points automatically.
The third line tells the input type of k-points, ‘Gamma’ or ‘MP’, different Monkhorst Pack (MP) method. Monkhorst-Pack(MP) is a method which uses the uniform k-points sampling in Brillouin-zone, while ’Gamma’ means the Γ-centered Monkhorst-Pack method.
The first three numbers of the last line are integers, which give the MP k grid dimensions, and the rest three are real numbers, which give the offset of the k grid. In this example, the numbers “0 0 0” means that there is no offset, and this is the a standard 4×4×4 k grid.




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