PHONOPY by Atsushi Togo. This package also provides the possibility to calculate phonons using WIEN2k (see the most recent phonopy usersguide). Earlier PHONOPY versions would need the auxiliary program scf2forces by Evgeniya Kabliman, which can create the required FORCE_SETS file from a "symmetrized" WIEN2k supercell.(Even earlier versions of PHONOPY (before 0.9.4) used a different file-format and the file FORCES, which can be generated by this interface ).
From: http://susi.theochem.tuwien.ac.at/reg_user/unsupported/
Welcome to phonopy¶
Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.
Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations. See the document at http://atztogo.github.io/phono3py/
Phonon database: A collection of first principles phonon calculations is available as open data at http://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded.
Selected features
- Phonon band structure, phonon DOS and partial-DOS
- Phonon thermal properties: Free energy, heat capacity (Cv), and entropy
- Phonon group velocity
- Thermal ellipsoids / Mean square displacements
- Irreducible representations of normal modes
- Quasi-harmonic approximation: Thermal expansion, heat capacity at constant pressure (Cp),
- Mode Grüneisen parameters
- Non-analytical-term correction: LO-TO splitting (Born effective charges and dielectric constant are required.)
- Interfaces to calculators: VASP, VASP DFPT, Abinit, Pwscf, Siesta, Elk, FHI-aims, Wien2k
- Python APIs
Documentation
- Examples
- Tutorial
- Work flow
- Download and install
- Features
- Input files
- Output files
- Setting tags
- Command options
- Quasi harmonic approximation
- Mode Grüneisen parameters
- Interfaces to calculators
- Auxiliary tools
- External tools
- Using phonopy as a python module
- Formulations
- How to cite phonopy
- References
- Change Log
Mailing list
For questions, bug reports, and comments, please visit following mailing list:
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License
New BSD from version 1.3.
(LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.)
Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences. 
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