JDFTx  1.3.1
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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