ALAMODE

Users Guide

• 1. About
  • 1.1. What is ALAMODE?
  • 1.2. Features
    • General
    • Harmonic properties
    • Anharmonic properties
  • 1.3. Links
  • 1.4. License
  • 1.5. How to Cite ALAMODE
  • 1.6. Issues & Bug report
  • 1.7. Acknowledgment
  • 1.8. Author & Contact
• 2. Download
• 3. Installation
  • 3.1. Requirement
    • Mandatory requirements
    • Optional requirements
  • 3.2. Install using conda (recommended for non-experts)
    • Step 1. Preparing build tools by conda
    • Step 2. Download source
    • Step 3. Build by CMake
  • 3.3. Install using native environment (optional for experts)
    • Step 1. Install all required libraries
    • Step 2. Download source
    • Step 3-1. Build by CMake
    • Step 3-2. Build by Makefile
• 4. Running ALAMODE
  • 4.1. Program alm
  • 4.2. Program anphon
• 5. ALM: Force constant calculator
  • 5.1. ALM: Input files
    • Format of input files
    • List of supported input variables
    • Description of input variables
    • How to make a DFSET file
  • 5.2. ALM: Output files
  • 5.3. ALM: Theoretical background
    • Interatomic force constants (IFCs)
    • Symmetry relationship between IFCs
    • Constraints between IFCs
    • Estimate IFCs by linear regression
• 6. ANPHON: Anharmonic phonon calculator
  • 6.1. ANPHON: Input files
    • Format of input files
    • List of supported input variables
    • Description of input variables
    • Format of BORNINFO
  • 6.2. ANPHON: Output files
  • 6.3. ANPHON: Theoretical background
    • Dynamical matrix
    • 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
    • 1. Get displacement patterns by alm
    • 2. Calculate atomic forces for the displaced configurations
    • 3. Estimate force constants by fitting
    • 4. Calculate phonon dispersion and phonon DOS
    • 5. Estimate cubic IFCs for thermal conductivity
    • 6. Calculate thermal conductivity
    • 7. Analyze results
  • 7.2. Silicon with LAMMPS
• 8. Frequently Asked Questions (FAQ)

Indices and tables

• Index
• Module Index
• Search Page