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
  • CD : Compute circular dichroism (CD) from DFT outputs
  • 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
  • epsilon : Compute dielectric tensor (epsilon) from DFT outputs