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PWneb is a package tightly bound to QUANTUM ESPRESSO.
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_int.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.
Subsections
Next: 3.1 Running examples
Up: User's Guide for The
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Contents
paolo giannozzi
2014-05-28