3 Compilation

PWneb is a package of QUANTUM ESPRESSO and requires package PWscf for compilation. For instruction on how to download and compile QUANTUM ESPRESSO, please refer to the general Users' Guide, available in file Doc/user_guide.pdf under the main QUANTUM ESPRESSO directory, or in web site http://www.quantum-espresso.org.

Once QUANTUM ESPRESSO is correctly configured, PWneb can be automatically downloaded, unpacked and compiled by just typing make neb, from the main QUANTUM ESPRESSO directory. make neb will produce the following codes in NEB/src:

• neb.x: calculates reaction barriers and pathways using NEB.
• path_interpolation.x: generates a reaction path (a set of points in the configuration space of the atomic system, called ``images''), by interpolating the supplied path. The new path can have a different number of images than the old one and the initial and final images of the new path can differ from the original ones. The utility path_interpolation.sh in the tools/ directory shows how to use the code.

Symlinks to executable programs will be placed in the bin/ subdirectory of the main QUANTUM ESPRESSO directory.