This guide covers the usage of PWneb, version 7.2: an open-source package for the calculation of energy barriers and reaction pathway using the Nudged Elastic Band (NEB) method.
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
subdirectory Doc/ of the main QUANTUM ESPRESSO directory,
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''. Since v.4.3 the NEB calculation is performed by a separate executable neb.x and no longer by pw.x. Also note that NEB with Car-Parrinello molecular dynamics is no longer implemented since v.4.3.