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- Welcome to phonopy — Phonopy v. 2. 40. 0 - GitHub Pages
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
- Installation — Phonopy v. 2. 40. 0
Installation # Installation via conda # Conda is a software package management system Once the conda system is set-up (see miniforge), the installation of phonopy is super easy for any of Linux, MacOSX, and Windows Phonopy is installed using conda by
- VASP phonopy calculation — Phonopy v. 2. 40. 0
SPOSCAR is the perfect supercell structure, phonopy_disp yaml contains the information on displacements, and POSCAR-{number} are the supercells with atomic displacements POSCAR-{number} corresponds to the different atomic displacements written in phonopy_disp yaml Calculation of sets of forces #
- Documentation — Phonopy v. 2. 40. 0
Documentation # Installation Crystal symmetry Work flow Examples Input files Output files Setting tags Command options Dynamic structure factor Mode Grüneisen parameters Quasi harmonic approximation Interfaces to calculators Auxiliary tools External tools Phonopy API for Python Formulations How to cite phonopy References By Author name not set
- Examples — Phonopy v. 2. 40. 0 - GitHub Pages
Examples # Phonopy supports various external force calculators (mainly for abinitio codes) The examples below are given for the default system that is equivalent to VASP style Most of usage is universal among the force calculators So it is also useful for non-VASP users to see the examples below
- Input files — Phonopy v. 2. 39. 0 - GitHub Pages
Phonopy has an interface to read and write FORCE_CONSTANTS or force_constants hdf5 To read and write these files are controlled by force constants tags and FC_FORMAT, READFC_FORMAT, WRITEFC_FORMAT
- Quantum ESPRESSO (QE) phonopy calculation — Phonopy v. 2. 40. 0
The procedure of QE-phonopy calculation is shown below using the NaCl example found in example NaCl-QE directory Read a QE-PW input file and create supercells with --qe option:
- Quasi harmonic approximation — Phonopy v. 2. 39. 0
Using phonopy results of thermal properties, thermal expansion and heat capacity at constant pressure can be calculated under the quasi-harmonic approximation phonopy-qha is the script to run fitting and calculation to perform it
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