phonoLAMMPS
Calculate the harmonic interatomic force constants using phonopy and LAMMPS.
Online manual: https://phonolammps.readthedocs.io
Main features
- Command line interface (phonopy like style)
- Python API fully compatible with phonopy
- Use of official LAMMPS python interface
- Simple and easy to use
- Finite temperature force constants using DynaPhoPy
Requirements
- python 2.7.x/3.x
- numpy
- phonopy (https://atztogo.github.io/phonopy/)
- LAMMPS python interface (https://lammps.sandia.gov/doc/Python_library.html)
Optional requirements for phonon band structure preview
- matplotlib
- seekpath (https://github.com/giovannipizzi/seekpath)
Optional requirements for finite temperature FC calculations
- DynaPhoPy (https://github.com/abelcarreras/DynaPhoPy)
Optional requirements for tinker
- Tinker testgrad (https://dasher.wustl.edu/tinker/)
Installation instructions
- From source code
# python setup.py install --user --prefix=
- From PyPI repository
# pip install phonoLAMMPS --user
For convenience, you may want to copy (or link) the files inside scripts folder to a location included in $PATH environment variable
Command line interface
phonoLAMMPS has a similar interface to phonopy to allow to easily calculate the 2nd order force constants and generate the crystal unitcell from a LAMMPS input file in VASP/POSCAR format. All outputs are fully compatible and ready to use in phonopy calculations. Also features a quick preview of the phonon band structure (requires seekpath).
# phonolammps in.lammps --dim 2 2 2 -c POSCAR_unitcell -p
Additionally phonoLAMMPS allows to easily calculate finite temperature force constants from molecular dynamics by quasiparticle theory (requires dynaphopy).
# phonolammps in.lammps --dim 2 2 2 -c POSCAR_unitcell -p -t 300 (at 300 K)
The obtained FORCE_CONSTANTS and POSCAR_unitcell can be used in phonopy using --readfc option for more advanced calculations.
# phonopy --dim="2 2 2" --readfc -c POSCAR_unitcell band.conf
Python API
Simple python API fully compatible with phonopy.
from phonolammps import Phonolammps
from phonopy import Phonopy
phlammps = Phonolammps('in.lammps',
supercell_matrix=[[3, 0, 0],
[0, 3, 0],
[0, 0, 3]])
unitcell = phlammps.get_unitcell()
force_constants = phlammps.get_force_constants()
supercell_matrix = phlammps.get_supercell_matrix()
phonon = Phonopy(unitcell,
supercell_matrix)
phonon.set_force_constants(force_constants)
phonon.set_mesh([20, 20, 20])
phonon.set_total_DOS()
phonon.plot_total_DOS().show()
phonon.set_thermal_properties()
phonon.plot_thermal_properties().show()
Contact info
Abel Carreras
abelcarreras83@gmail.com
Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)
1 maintainer
Release files for phonoLAMMPS 0.10.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| phonolammps-0.10.1.tar.gz | 20.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| phonolammps-0.10.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size:43.1 kB
Release files / phonolammps-0.10.1.tar.gz
| Download URL | phonolammps-0.10.1.tar.gz |
|---|---|
| Size | 20.4 kB |
| Tags | Source |
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Release files / phonolammps-0.10.1-py3-none-any.whl
| Download URL | phonolammps-0.10.1-py3-none-any.whl |
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| Size | 22.8 kB |
| Tags | Python 3 |
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