run_utils.tcl

::pwtk::vc-relax

::pwtk::vc-relax

SYNOPSIS

proc ::pwtk::vc-relax {engine args} {

PURPOSE

Perform a 'vc-relax' pw.x or cp.x calculation:

engine = pw.x or cp.x (or pw or cp)
args = ?-npass N? head ?unit? ?coor?

USAGE

   vc-relax engine ?-npass NUMBER? head

   vc-relax engine ?-npass NUMBER? head coor

   vc-relax engine ?-npass NUMBER? head unit coor

OPTIONS

-npass NUMBER ... number of consecutive vc-relax calculations on a given structure

ARGUMENTS

engine -- pw.x or cp.x (or pw or cp)
head -- the rootname for the I/O files (beware that CONTROL's "prefix" and "outdir_postfix" are set to $head)
unit -- (optional) unit for ATOMIC_POSITIONS
coor -- (optional) coordinates for ATOMIC_POSITIONS

RETURN VALUE

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

SIDE EFFECTS

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

SOURCE

    # check the engine argument
    engine_

    # parse the ?-npass value? option
    set options {
        {npass.arg  1  "number of consecutive vc-relax runs for a given case"}
    }
    set nargmin 1
    set nargmax 3
    set usage "engine ?-npass npass? head ?unit? ?coor?"
    parseOpt_
    checkOTypeStrict_ -npass $opt(npass) {number posint} "positive integer"

    # parse head ?unit? ?coor?    
    xrelaxArgs_
    
    # printout for npass > 1
    vc-relaxPrintout_

    # run the 1st calc
    set out [xrelax_ vc-relax $runCmd $head]

    # run subsequent calcs
    vc-relaxSubsequent_

    return $out
}

TABLE OF CONTENTS

::pwtk::vc-relax