Contents

• Examples
  • Si
  • NaCl
  • MgB2 characters of ireducible representations
  • Al-QHA
  • Si-gruneisen
• Tutorial
  • Pre-process
  • Calculation of sets of forces
  • Post-process
• Work flow
• Download and install
• Features
  • Band structure
  • Density of states
  • Thermal properties
  • Animation
  • Plot and output
  • Calculation of mode Grüneisen parameters
• Input files
  • Setting file
  • Structure file (POSCAR)
  • Force file (FORCE_SETS)
  • FORCE_CONSTANTS
  • QPOINTS (optional)
  • BORN (optional)
• Output files
  • List of files
  • How to read phonopy YAML files
• Setting tags
  • Basic tags
  • Displacement creation tags
  • Band structure related tags
  • DOS related tags
  • Thermal properties related tags
  • Thermal displacements
  • Specific q-points
  • Non-analytical term correction
  • Group velocity
  • Symmetry
  • Force constants
  • Create animation file
  • Create modulated structure
  • Characters of irreducible representations of phonon modes
• Command options
  • Help (-h or --help)
  • Create FORCE_SETS
  • Create FORCE_CONSTANTS
  • Create supercell and displacements
  • Create primitive cell
  • Graph plotting
  • Mesh numbers
  • Thermal properties
  • Thermal displacements
  • Smearing width
  • Calculate DOS
  • Unit conversion factor
  • Non-analytical term correction
  • Group velocity
  • Log level
  • Crystal symmetry
  • Input cell
  • Read and write FORCE_CONSTANTS
• Auxiliary tools
  • bandplot
  • pdosplot
  • propplot
  • dispmanager
  • outcar-born
• Quasi harmonic approximation
  • Usage of phonopy-qha
  • Theory of quasi-harmonic approximation
• Mode Grüneisen parameters
  • Usage of gruneisen
  • Method to calculate mode Grüneisen parameters
• Interfaces
  • VASP & phonopy calculation
  • VASP-DFPT & phonopy calculation
  • Wien2k & phonopy calculation
  • FHI-aims & phonopy calculations
  • Using phonopy as a python module
• Formulations
  • Second-order force constants
  • The Palinski-Li-Kawazoe method
  • Dynamical matrix
  • Thermodynamic properties
• How to cite phonopy
  • Citation of phonopy
• References
  • Method used in phonopy
  • Other methods for calculating force constants
  • For the study of basics
• Change Log
  • Apr-13-2013: Version 1.6.4
  • Feb-7-2013: Version 1.6.3
  • Nov-13-2012: Version 1.6.2
  • Nov-4-2012: Version 1.6.1
  • Oct-22-2012: Version 1.6
  • June-29-2012: Version 1.5
  • May-22-2012: Version 1.4.2
  • May-21-2012: Version 1.4.1
  • May-13-2012: Version 1.4
  • Mar-20-2012: Version 1.3
  • Oct-13-2011: Version 1.2.1
  • Oct-12-2011: Version 1.2
  • Sep-19-2011: Version 1.1
  • Sep-5-2011: Version 1.0
  • Aug-8-2011: Version 0.9.6
  • Jun-7-2011: Version 0.9.5.1
  • Errata of document
  • Jun-3-2011: Version 0.9.5
  • Errata of document
  • Apr-18-2011: Version 0.9.4.2
  • Feb-26-2011: Version 0.9.4.1
  • Feb-20-2011: Version 0.9.4
  • Jan-21-2011: Version 0.9.3.3
  • Jan-12-2011: Version 0.9.3.2
  • Errata of document
  • Dec-30-2010: Version 0.9.3.1
  • Dec-5-2010: Version 0.9.3
  • Nov-26-2010: Version 0.9.2
  • Sep-22-2010: Version 0.9.1.4
  • Aug-24-2010: Version 0.9.1.3
  • June-10-2010: Version 0.9.1.2
  • May-11-2010: Version 0.9.1.1
  • May-10-2010: Version 0.9.1
  • Apr-12-2010: Version 0.9.0.2
  • Apr-12-2010: Version 0.9.0.1
  • Apr-10-2010: Version 0.9.0
  • Mar-10-2010: Version 0.7.4
  • Feb-10-2010: Version 0.7.3
  • Jan-12-2010: Version 0.7.2
  • Dec-8-2009: Version 0.7.1 released
  • Nov-24-2009: Version 0.7.0 released
  • Oct-14-2009: Version 0.6.2 released