JDFTx  1.5.0
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages

    Create a VASP CHGCAR file from a JDFTx output file. Usage:

            createVASP <jdftxOutFile> <vaspFile> [<nFilename>] [<Ninterp>=1]

    Save the final structure and electron density from JDFTx output
    file <jdftxOutFile> to a VASP CHGCAR format file in <vaspFile>.
    The electron density is read from the appropriate filename
    determined by parsing the output; this can be overriden by
    explicitly specifying <nFilename>.

    Optional <Ninterp> specifies a grid multiplier for Fourier interpolation.

    Note: this tool requires awk and octave to be available in path.