TABLE OF CONTENTS

34-bader-OAl

DESCRIPTION

This example shows how to calculate bader charges. It requires the 'bader' program (https://theory.cm.utexas.edu/henkelman/code/bader/).

The structure considered is a three-layer slab of O/Al(001)-2x2.

EXAMPLE SOURCE FILE

bader-OAl.pwtk

SOURCE

# load the scf.OAl.in pw.x input file with ::pwtk::pwi::load_fromPWI
load_fromPWI scf.OAl.in


# Bader charges are calculated with the ::pwtk::pw_pp_bader workflow,
# consisting of pw.x -> pp.x -> bader calculations.
#
# Beware that Bader charges require high 'ecutrho', 1000 Ry is a good
# choice but here, we use 500 Ry to speed up.
#
# The used options "-e 500 -p 0" are equivalent to:
# SYSTEM { ecutrho = 500 }; INPUTPP { plot_num = 0 }.
#
# The ::pwtk::pw_pp_bader defaults are "-e 1000 -p 17".

pw_pp_bader -e 500 -p 0  bader.OAl001-2x2