TABLE OF CONTENTS


::pwtk::flo

NAME

::pwtk::flo

DESCRIPTION

FLO == first_last_opt

Namespace for the FLO calculation: this is a path-type transition state search (i.e. neb or smd), where the first and last images are first optimized by pw.x relax calculations and only then the neb.x path calculation is performed using the optimized coordinates for the first & last images.