/DFT-tools

Various scripts for Vienna Ab initio Simulation Package

Primary LanguageFortran

DFT-tools

Scripts for Vienna Ab initio Simulation Package.

  1. Born Charge :scripts for born charge calculation coded by fortran.
  2. Phonon : Phonopy postprocessing scripts coded by python.
  3. Rotation : Oct rotation scripts coded by fortran.
  4. Supercell : scripts for making supercell coded by python.
  5. Band structure : scripts for band structure calculation coded by fortran.
  6. diff_POSCAR : scripts for making finite difference between two POSCAR files, such as FE and PE.
  7. Fitting_scripts : scripts for fitting physical parameters such as Heisenberg parameters.
  8. plot_scripts: scripts for plotting band structure/DOS