JDFTx  1.7.0
Helper scripts

JDFTx includes several scripts to ease input generation and process / visualize output. These scripts are located in the jdftx/scripts source directory. Please add this directory to your PATH variable for convenience.

  • 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
  • Output examination and debugging
    • binaryToText : Convert binary output from JDFTx to plain text
    • listEnergy : List the last energy from several JDFTx output files
    • plotConvergence : Plot convergence in JDFTx output files using gnuplot
    • printStackTrace : Print human-readable stacktrace from raw error output
  • Visualization and post-processing
    • createVASP : Create a VASP CHGCAR file from a JDFTx output file
    • createXSF : Create an XcrySDen Structure File from a JDFTx output file
    • dryRunToPDB : Create a PDB file from a JDFTx dry run