Welcome to VASP K-Point Visualizer Tool’s documentation!
Description
The purpose of the VASP k-point visualizer tool is to create an interactive three-dimensional reciprocal space plot which displays the k-points in the first Brillouin zone or paths within it. The tool also displays information about transitions within the electronic band structure at each k-point depending on the user-inputted transition energy value within a desired range of error, in units of eV. The plot will alter the size and color of the k-point depending on the oscillator strength, and display information about the occupied and unoccupied bands in which the transition occurs. The Γ point on the plot is located at (0.5, 0.5, 0.5). Furthermore, the tool can calculate the imaginary dielectric function ε₂ to help understand where the features in the spectra are coming from in the Brillouin zone. The tool is highly customizable and can be run with a specific range of k-points, bands, and transition energies. The tool requires the OUTCAR and Transmatrix files from VASP as inputs.
Installation
The tool requires Python 3, as well as the following libraries: numpy, matplotlib, pandas, ipywidgets, Plotly
Input File Type
OUTCAR file should be in the standard form of output from VASP.
Transmatrix file should be in the following format, with blanks as spacing and not including headers:
K_weight Conduction_Band Valence_Band Energy_of_Conduction_Band Energy_of_Valence_Band P_X(Real) P_X(Imaginary) P_Y(Real) P_Y(Imaginary) P_Z(Real) P_Z(Imaginary) Occupation
Usage
The functions in the tool should be run in the following order: Transmatrix (once), Initialize (once), Dielectric, PlotDielectric, Interactiveplot
Example Output
