### TABLE OF CONTENTS

## 3. Workflows

DESCRIPTION

PWTK provides several convenient utilities (or workflows), i.e., tasks that glue together several different calculations. These include:

* DIFDEN == DIFFerence DENsity (convenient calculation of differences, such as charge density difference)

* CALCMOL == fast and convenient molecule-in-a-box calculation

* BADER == calculation of Bader charges (requires "bader" executable)

* PDOS == a flexible utility to calculate, manipulate, and plot projected DOS

* EOS == equation of state

* NEB == workflows for refining and making NEB calculations easier, faster, and more convenient

* FLO == First-Last-Optimized neb.x PATH calculation. FLO is a NEB calculation preceded by pw.x relax calculations of the first and last images

* PSEUDO == testing of pseudopotentials using the total-energy vs. ecutwfc criterion

* SBCO == Scan-Bond Constrained-Optimization (i.e. a series of pw.x contrained-relaxation calculations where a specified bond is step-wise elongated)

* SimpleWorkflows == a collection of simple workflows for facilitating calculations