kpath¶
Module to handle kpath for high-symmetry lines
Functions
|
Function to write k-point mesh along the high-symmetry path of the Brillouin zone (BZ). |
|
Main function for executing different modes of k-point generation. |
|
Function to create high symmetry points for line mode using pymatgen. |
|
Print k-point mesh within high-symmetry points and between them. |
- kpath.kpath(filename, npoint, kcutoff)[source]¶
Function to write k-point mesh along the high-symmetry path of the Brillouin zone (BZ).
Parameters: - filename (str): Input file to read, which contains the structure or VASP ‘POSCAR’ file. - npoint (int): Size of k-point mesh. - kcutoff (int): Cutoff to use for k-point path in ASE.
‘0’ means full Brillouin zone, ‘1’ means to remove one symmetry point from the BZ path.
Returns: - kpoints (numpy.ndarray): K-mesh of size (npoint, 3). - sympoint (list): K-point in linear axis ready for plotting after processing. - symname (list): Naming for sympoint. - kpt (list): K-point in linear axis without processing. - spt (list): K-point in linear axis without processing at high-symmetry points. - sym (list): Naming for spt. Example: >>> kpoints, sympoint, symname, kpt, sym, spt = kpath(“POSCAR”, 100, 0)
- kpath.printk()[source]¶
Print k-point mesh within high-symmetry points and between them.
This function generates and prints k-points for quantum mechanics calculations, focusing on the Brillouin zone (BZ) and high-symmetry points.
Parameters: None
Returns: None
Usage: The function expects command-line arguments in the following order: - sys.argv[2]: Filename containing the structure or VASP ‘POSCAR’ file. - sys.argv[3]: Number of k-points. - sys.argv[4]: Cutoff for the k-point path in ASE.
‘0’ for the full Brillouin zone, ‘1’ to remove one symmetry point from the BZ path.
sys.argv[5]: Weight of the k-point (optional).
Output: The function generates two files in the ‘scf_dir’ directory: - ‘kpathlines.dat’: Contains the k-point mesh within high-symmetry points and between them. - ‘kspecial-points.dat’: Lists the high-symmetry points.
- kpath.make_line_kpt(filename='KPOINTS')[source]¶
Function to create high symmetry points for line mode using pymatgen.
This function generates high symmetry points for line mode using the provided structure file (“POSCAR”). The number of k-points for the line mode is specified by the second command-line argument.
Parameters: None
Returns: None
Usage: The function expects a command-line argument specifying the number of k-points for line mode.
Output: The function creates a KPOINTS file containing high symmetry points for line mode.