JDFTx  1.7.0
Input creation
  • bandstructKpoints : Generate a kpoint path for band structure calculations
  • calcPulay : Generate pulay correction file for a pseudopotential
  • xyzToIonpos : Convert xyz format file to JDFTx ionpos
  • xyzToIonposOpt : Convert xyz file to optimally-rotated JDFTx ionpos and lattice