Keywords: user_guide

Next: 2 People and terms Up: User's Guide for The Previous: Contents Contents

# 1 Introduction

This guide covers the usage of `PWneb`, version 6.2.1: an open-source package for the calculation of energy barriers and reaction pathway using the Nudged Elastic Band (NEB) method.

Important notice: due to the lack of time and of manpower, this manual is only partially updated and may contain outdated information.

This guide assumes that you know the physics that `PWneb` describes and the methods it implements. It also assumes that you have already installed, or know how to install, QUANTUM ESPRESSO. If not, please read the general User's Guide for QUANTUM ESPRESSO, found in directory `Doc/` two levels above the one containing this guide; or consult the web site:
`http://www.quantum-espresso.org`.

`PWneb` is part of the QUANTUM ESPRESSO distribution and uses the `PWscf` package as electronic-structure computing tools (``engine''). It is however written in a modular way and could be adapted to use other codes as ``engine''. Note that since v.4.3 `PWscf` no longer performs NEB calculations. Also note that NEB with Car-Parrinello molecular dynamics is not implemented anymore since v.4.3.