Phonopy

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Description

phonopy website  

Phonopy is an open source package of phonon calculations based on the supercell approach.

  • Phonon dispersion relation (band structure)
  • Phonon DOS and partial-DOS
  • Phonon thermal properties, free energy, heat capacity, and entropy
  • Phonon group velocity
  • Thermal expansion and heat capacity at constant pressure within quasi-harmonic approximation (phonopy-qha)
  • Mode Grüneisen parameters (gruneisen)
  • Non-analytical-term correction, LO-TO splitting (Born effective charges and dielectric constant are required.)
  • Animation of normal modes for crystal viewers
  • Characters of irreducible representations of normal modes
  • Crystal symmetry tools
  • Python module (Phonopy can be used in python script.)
  • Graphical plots

Required Modules

Serial

  • phonopy

System Variables

  • HPC_PHONOPY_DIR - installation directory





Validation

  • Validated 4/5/2018