TABLE OF CONTENTS

EOS

DESCRIPTION

EOS stands for Equation-Of-State. This utility provides the automatic "A" lattice parameter search and bulk modulus calculation. For noncubic systems, only the "A" lattice parameter is optimized, keeping the cell-shape intact.

The specs for EOS are provided by the EOS namelist (see: ::pwtk::eos::EOS). The EOS calculation is run by the ::pwtk::eos::run command or its eos_run shortcut.

COMMANDS