Features

Current functions

  • Generate KPOINTS, POTCAR and INCAR for a given POSCAR file;

  • Elastic-constants using stress-strain or energy-strain methods;

  • Equation-of-state fitting;

  • Suggested k-paths for a given crystal structure;

  • Optical adsorption coefficient;

  • Band structure unfolding;

  • Fermi surface;

  • Density-of-states and band-structure;

  • Charge/spin density, Charge density difference;

  • Vacuum level and work function;

  • Wave-function analysis;

  • Molecular-dynamics analysis;

  • Effective mass of carrier;

  • Symmetry finding and operations;

  • 3D band structures;

  • Currently, only VASP raw data are fully supported.

Future functions

  • Fermi surface unfolding;

  • Wannier90 interface;