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 the "bader" executable, https://theory.cm.utexas.edu/henkelman/code/bader/
* 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 DOS
* 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/
* 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