2019-09-04 –, Posters at 16:00
PhonoLAMMPS is a Phonopy interface with LAMMPS that allows to calculate the interatomic force constants and other phonon properties from a usual LAMMPS input file.
In recent years Phonopy[1] has become a very well known software in the materials science field for calculating the phonon properties of crystals. While Phonopy provides interfaces for many popular First Principles calculations software such as VASP, WIEN2K, SIESTA, etc., the implementation of interfaces for software based on empirical potentials is usually more challenging. This fact is due to the large variability of input structure and potential definitions that these kind of software require in comparison to the ones based on First Principles.
In this poster I present PhonoLAMMPS[2], a Phonopy interface with LAMMPS[3] written in python that makes use of the LAMMPS official python API to allow to calculate the interatomic 2nd order force constants from a usual LAMMPS input file.
PhonoLAMMPS can be used either as a python module with a similar phonopy-like
interface or as a simple comandline script.
[1] A. Togo and I. Tanaka, Scr. Mater., 108, 1-5 (2015)
[2] https://github.com/abelcarreras/phonolammps
[3] S. Plimpton, J Comp Phys., 117, 1-19 (1995)
PhonoLAMMPS is a Phonopy interface with LAMMPS that allows to perform phonon calculations from a usual LAMMPS input file
Python Skill Level –professional
Domain Expertise –some
Domains –Materials Science, Open Source, none of the above
