TABLE OF CONTENTS

5.7. Workflows

DESCRIPTION

Higher level tasks (i.e. tasks that glue together several different calculations). These include: 

     *  BADER:  calculation of Bader charges; requires the "bader" executable,
                https://theory.cm.utexas.edu/henkelman/code/bader/


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


     *  DIFDEN:  DIFFerence DENsity (convenient calculation of charge density differences...)


     *  EOS:  equation of state (automated calculations of the lattice parameter "A")


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


     *  FLO:  neb.x PATH calculation preceded by pw.x relax calculations of the first and last images
              (FLO = First-Last-Optimization)


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


     *  BANDS:  a convenient utility to calculate and plot spaghetti band structure


     *  DOS:   a convenient utility to calculate and plot total DOS


     *  PDOS:  a flexible utility to calculate, manipulate, and plot projected DOSes


     *  MOPDOS: a flexible and configurable utility to calculate, manipulate, and plot
                DOS projected to molecular orbitals


     *  LOBSTER: a flexible utility to perform analysis of chemical bonding;
                 requires the "lobster" executable, http://www.cohp.de/


     *  PSEUDO:  a utility for testing pseudopotentials using the poor-man's total-energy criterion


     *  SBCO:  Scan-Bond Constrained-Optimization (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