TABLE OF CONTENTS

05-clear

DESCRIPTION

This example shows how to delete namelist variables, namelists, and cards in PWTK.

EXAMPLE SOURCE FILE

clear.pwtk

SOURCE

# input data for O@/Al(111) are imported from relax.OAl111-1x1-2L.in
# with ::pwtk::pwi::load_fromPWI

load_fromPWI relax.OAl111-1x1-2L.in

# let's setup input data for an SCF instead of RELAX calculation

CONTROL  { calculation = 'scf' }

# namelist variables are cleared by assigning them an emty value, e.g.:

CONTROL {
    forc_conv_thr =
}
ELECTRONS {
    mixing_beta =
    tqr =
}

# namelists and cards are cleared with input_clear,
# a shortcut to ::pwtk::input::clear

input_clear IONS


# ::pwtk::runPW performs the pw.x calculation

runPW scf.OAl111-1x1-2L