### TABLE OF CONTENTS

## 3. Examples

DESCRIPTION

This section contains several examples that demonstrates how use PWTK. In the PWTK package, examples are located examples/ subdirectory.

Basic input data syntax:

- examples/common_Si.pwtk -- common file for the two Si examples below (i.e. specification of Si bulk for pw.x SCF calculation). It shows how to directly enter the input data with the PWTK syntax

Examples using basic PWTK functionality:

- examples/Si.pwtk -- how to run simple pw.x, pp.x ... calculations using PWTK
- examples/scan_Si.pwtk -- how to perform multiple pw.x calculations (i.e. scan over several parameters)
- examples/convergence-tests.pwtk -- how to perform usual convergence tests (this is a bit more involved example than the preceding example)

Examples using high-level PWTK utilities (i.e. workflows):

- examples/eos_Si.pwtk -- how to calculate lattice parameter and bulk modulus with the EOS utility
- examples/difden_OAl.pwtk -- how to calculate charge density difference with the DIFDEN utility
- examples/flo_h2+h.pwtk -- how to perform FLO path-type neb.x calculation (see ::pwtk::flo).
- examples/calcmol.pwtk -- how to conveniently calculate molecule-in-a-box from a simple SMILES specification
- examples/bonding-analysis.pwtk -- how to perform electronic structure analysis of CO adsorbed on Rh(100)

Examples using PWTK's support for batch queuing:

- examples/slurm_simple.pwtk -- a simple default example how to submit PWTK script to SLURM
- examples/slurm_configurable.pwtk -- how to submit the PWTK script to SLURM with configuration options