plotWave

Acknowledgement:

• Qijing Zheng
• Hao Ren
• Eigen3
• FFTW3

Requirements

• A compiler supports C++11 (gcc4.9 or upper, clang3.3 or upper, intel compiler not tested)
• FFTW3
• Eigen3 (already included)

Input file

• WAVECAR
• POSCAR

Input arguments

• -b --band integer band index, starting from 0
• -s --spin integer spin index, starting from 0
• -k --kpoint integer kpoint index, starting from 0
• --prefix PREFIX file name prefix for .vasp file
• -r --real only real part of wavefunction would be plotted if opened
• -w --wavecar WAVECAR WAVECAR file name
• --poscar POSCAR POSCAR file name

This program DOES NOT check if POSCAR matches WAVECAR

Output file

Pseudo wavefunction at some kpoint, band given by user.

Help

A wavefunction plotter using WAVECAR.
Usage:
  ../plotWave.out [OPTION...]

  -b, --band arg     Specify which band to plot,            default: 0
  -e, --example      Give example usage of plotWave
  -h, --help         Print help
  -k, --kpoint arg   Specify which kpoint to plot,          default: 0
  -l, --list         List brief info of current wavecar
      --prefix arg   File name prefix of output .vasp file, default: "wfc"
      --poscar arg   Specify which POSCAR to read,      default: "POSCAR"
  -r, --real         Only output real part of wavefunction
  -s, --spin arg     Specify which spin to plot,            default: 0
  -w, --wavecar arg  Specify which WAVECAR to parse,    default: "WAVECAR"

Use VESTA to view the .vasp file generated by plotWave