Examples¶

Minimal Interactive Run¶

Run the main workflow in a directory containing a structure file:

alterseek-path

Example prompts:

Enter structure file (default: POSCAR, supports .vasp/.cif/.mcif): GdAuGe.vasp
Magnetic moments (atom order, trailing atoms auto-fill to 0): 1 -1

Press Enter in Step 1 to use the automatically detected SeeK-path.

Press Enter in Step 2 to use the IBZ centroid as the general k point.

Press Enter in Step 3 to use the default spin-flip operation when one is available.

The default output is:

KPOINTS_modified

Magnetic moments use VASP MAGMOM style syntax:

1 -1

Repeated values are supported:

5*0 2*1.0

If fewer values are entered than the number of atoms, trailing atoms are filled with zero moment.

In Step 1, instead of pressing Enter, provide a line-mode path file:

KPATH.in

AlterSeeK-Path then inserts k and k' into that starting path rather than the automatically generated default path.

After VASP finishes and VASPKIT task 211 has generated the reformatted band files, run:

alterseek-path bandplot

To write PDF output:

alterseek-path bandplot -o alterband.pdf

To adjust the energy window:

alterseek-path bandplot --emin -3 --emax 3

For detailed plotting settings, see Plotting.