ALAMODE
Users Guide
- 1. About
- 2. Download
- 3. Installation
- 4. Running ALAMODE
- 5. ALM: Force constant calculator
- 6. ANPHON: Anharmonic phonon calculator
- 6.1. ANPHON: Input files
- 6.2. ANPHON: Output files
- 6.3. ANPHON: Theoretical background
- Dynamical matrix
- Non-analytic correction
- Group velocity
- Mode effective charge
- Thermodynamics functions
- Mean square displacement
- Phonon DOS
- (Atomic) participation ratio
- Scattering phase space
- Grüneisen parameter
- Anharmonic self-energy
- Isotope scattering
- Lattice thermal conductivity (Peierls term)
- Cumulative thermal conductivity
- Coherent component of lattice thermal conductivity
- Delta function
- Self-consistent phonon (SCPH) calculation
- 7. Tutorial
- 7.1. Silicon
- 7.2. Silicon with LAMMPS
- 7.3. PbTe (non-analytic correction)
- 7.4. SrTiO3 : A self-consistent phonon example
- 7.5. BaTiO3 : Anharmonic interatomic force constants (IFCs)
- 7.6. Si : Anharmonic interatomic force constants (IFCs)
- 7.7. BaTiO3 : An SCPH-based structural optimization example
- 7.8. ZnO : A QHA-based structural optimization example
- 8. Frequently Asked Questions (FAQ)