TABLE OF CONTENTS

31-eos-Si

DESCRIPTION

This example shows how to determine the lattice constant and bulk modulus for bulk Si using the EOS (equation-of-state) workflow.

EXAMPLE SOURCE FILE

eos-Si.pwtk

SOURCE

# input data for Si-bulk is imported from Si.pwtk with ::pwtk::import
import Si.pwtk


# 'eos_run' is the shortcut for ::pwtk::eos::run, which runs the EOS
# workflow. The workflow automatically determines the lattice
# parameter and calculates the bulk modulus; EOS can be configured
# with the EOS namelist (see ::pwtk::eos::EOS), but here we rely on
# defaults

eos_run eos.Si