calcPulay

Generate pulay correction file for a pseudopotential. Usage:

    calcPulay <pspFilename> [<EcutStart>:<dEcut>:<EcutStop>] [<outFile>]

where

    <pspFilename> specifies the pseudopotential filename (cannot be a wildcard)

    <EcutStart>:<dEcut>:<EcutStop> specifies Pulay corrections should be
            computed from <EcutStart> to <EcutStop> in increments of <dEcut>.
            Defaults to "5:1:50".

    <outFile> is the path to the computed pulay correction file. Defaults
            to the pseudopotential filename with the extension replaced by .pulay.

The details of the computation can be controlled by environment variables:

    boxSize: Periodic image separation of the atoms in bohrs (Default: 20)

    exCorr: Exchange-correlation to use (Default: gga-PBE)

    JDFTx: Path to executable jdftx (or jdftx_gpu) (Default: jdftx)
            This is required if jdftx is not in $PATH, to use jdftx_gpu, or
            to use a job management system eg. JDFTx="srun jdftx"

    scratchDir: Temporary directory to store wavefunctions and output files.
            Must be writeable. Defaults to current directory.