This package provides a fix latte command which is a wrapper on the LATTE DFTB code, so that molecular dynamics can be run with LAMMPS using density-functional tight-binding quantum forces calculated by LATTE. More information on LATTE can be found at "web site". Its authors are Anders Niklasson, etc at LANL.

Using this package requires the LATTE code to be downloaded and built as a library on your system. The library can be downloaded and built in lib/latte or elsewhere on your system, which must be done before building LAMMPS with this package. Details of the download, build, and install process for LATTE are given in the lib/latte/README file, and scripts are provided to help automate the process.

Also see the LAMMPS manual for general information on building LAMMPS with external libraries. The settings in the Makefile.lammps file in lib/latte must be correct for LAMMPS to build correctly with this package installed. However, the default settings should be correct in most cases and the Makefile.lammps file usually will not need to be changed.

Once you have successfully built LAMMPS with this package and the LATTE library you can test it using an input file from the examples dir:

./lmp_serial < lammps/examples/latte/in.latte

This pair style was written in collaboration with the LATTE developers.