These are the scripts that allows a user to do some of the more common tasks typically needed while doing reasearch in condensed matter physics in general, and the OLCAO package in prticular. What follows is a short dircription of the scripts, and some of their options and use cases. For the most up to date version of the options for each script, run:
scriptname -h
This script is used to:
- Convert between Cartesian and fractional coordinates.
- Convert between various common file formats, such as .skl or .xyz
- add padding to .xyz structures, such the molecule/system is away from the edges of the simulation box.
This script generate a set of 79 symmetry functions, which are chosen to decribe the local environments of pure elemental atoms. This means that they are not very useful for that purpose in multi-elemental systems as they do not (yet) differentiate between the different elements.
for a complete discussion of symmetry functions, see:
"Atom Centered Symmetry Fucntions for Contructing High-Dimentional Neural Network Potentials", by Jorg Behler, J. Chem. Phys. 134, 074106 (2011)
This scripts is used to:
- Print the coordination of each atom in the system
- Print the bond lengths of all the bonds in the system
- print the bond angles for all bonded triplets of atoms
This software is Free. Do with it what you like. I am not responsible for any bugs!
2013-2015 Nasser A. Dari, Computational Physics Group, UMKC.