TABLE OF CONTENTS

::pwtk::dryrunNEB

SYNOPSIS

proc pwtk::dryrunNEB {} {

USAGE

dryrunNEB

DESCRIPTION

Make a fast neb.x dry-run (as to query the info).

RETURN VALUE

Name of the output file of the neb.x dry-run.

SOURCE

    set prog    [findExecutable neb.x]
    set head    neb.dry-run
    
    input_pushpop {
        PATH      { nstep_path = 0 }
        CONTROL   { calculation = 'scf', prefix = 'pwscf' }
        ELECTRONS { electron_maxstep = 0 }
        ::pwtk::nebi::fprint $head.in
        
        catch {
            # do a simple serial run
            exec touch pwscf.EXIT
            eval exec [serial_prefix] $prog -in $head.in > $head.out
        }
    }
    return $head.out
}