TABLE OF CONTENTS

::pwtk::relax_fromXSF

SYNOPSIS

proc ::pwtk::relax_fromXSF {engine args} {

USAGE

   relax_fromXSF engine [options] xsfFile

 more specifically:

   relax_fromXSF engine ?-fix_first n?  ?-fix_last n?  ?-fix fixIndexList?  ?-fix_string fixString? \
                        ?-head headName?  ?-cell? xsfFile

PURPOSE

Load the structure from the XSF file and make a pw.x or cp.x 'relax' calculation, depending on the 'engine' specs, i.e.:

OPTIONS

For the description of options, see ::pwtk::run_fromXSF

SIDE EFFECTS

"calculation", "prefix", "outdir_postfix", and "nat" are set to appropriate values.

RETURN VALUE

The name of the output file, i.e. relax.$head.out

SOURCE

    ::pwtk::print "Setting calculation = 'relax'\n"
    CONTROL " calculation = 'relax' "
    IONS ""
    return [eval run_fromXSF $engine $args]
}