Welcome to Phoebe’s documentation

Contents:

• About Phoebe
  • Contributors
• Installing Phoebe
  • Download
  • Prerequisites
  • CMake build
    • Basic build
    • HDF5 build
    • Build without OpenMP (Not recommended)
    • Kokkos build (For GPU use)
  • Compiling the documentation
  • Installation instructions for specific systems
    • SLURM-based compute clusters
    • NERSC (Perlmutter)
    • Ubuntu
    • MacOS
• Input File Description
  • QE to Phoebe
  • Phonon BTE Solver
  • Electron BTE Solver
  • EPA Transport
  • Coupled Electron-Phonon BTE Solver
  • Phonon Lifetimes on a Path
  • Electron Lifetimes on a Path
  • Phonon DoS
  • Phonon Bands
  • Electron DoS
    • Electron DoS (Wannier interpolation)
    • Electron DoS (Fourier interpolation)
  • Electron Bands
    • Electron Bands (Wannier interpolation)
    • Electron Bands (Fourier interpolation)
  • Input Variable Descriptions
    • appName
    • phFC2FileName
    • phFC3FileName
    • phonopyDispFileName
    • phonopyBORNFileName
    • sumRuleFC2
    • qMesh
    • kMesh
    • temperatures
    • smearingMethod
    • smearingWidth
    • elSmearingWidth
    • phSmearingWidth
    • solverBTE
    • scatteringMatrixInMemory
    • symmetrizeMatrix
    • numRelaxonsEigenvalues
    • checkNegativeRelaxons
    • enforceDetailedBalance
    • distributedElPhCoupling
    • hdf5ElPhFileFormat
    • windowType
    • windowEnergyLimit
    • windowPopulationLimit
    • maxIterationsBTE
    • convergenceThresholdBTE
    • dimensionality
    • thickness
    • constantRelaxationTime
    • withIsotopeScattering
    • masses
    • isotopeCouplings
    • boundaryLength
    • electronH0Name
    • wsVecFileName
    • dosMinEnergy
    • dosMaxEnergy
    • dosDeltaEnergy
    • electronFourierCutoff
    • begin/end crystal
    • begin/end point path
    • dopings
    • chemicalPotentials
    • elphFileName
    • epaMinEnergy
    • epaMaxEnergy
    • epaNumBins
    • epaSmearingEnergy
    • epaFileName
    • epaEnergyStep
    • epaEnergyRange
    • deltaPath
    • outputEigendisplacements
    • elPhInterpolation
    • wannier90Prefix
    • quantumEspressoPrefix
    • fermiLevel
    • numOccupiedStates
    • minChemicalPotential
    • maxChemicalPotential
    • deltaChemicalPotential
    • minTemperature
    • maxTemperature
    • deltaTemperature
    • useSymmetries
• Running Phoebe
  • Command line options
  • Parallel runs
  • GPU acceleration
  • Electron-phonon parallelization
• Results Postprocessing
  • JSON Output Files
  • Plotting Scripts
    • bands.py
    • transport_coefficients.py
    • dos.py
    • tau_path.py
    • tau.py
    • epa_tau.py
    • tau_bandResolved.py
• Tutorials
  • Electron Wannier Transport Tutorial
    • Overview
    • Step 1: Patch Quantum ESPRESSO
    • Step 2: Run pw.x
    • Step 3: Phonons and electron-phonon coupling
    • Step 4: Run q2r.x
    • Step 5: Non-self-consistent run
    • Step 6: Wannierization
    • Step 7: QE to Phoebe conversion
    • Step 8: Electronic Transport from Wannier interpolation
    • Output and Post-Processing
    • Convergence Checklist
    • Parallelization
  • Phonon Transport Tutorial
    • Overview
    • Step 1: Phono3py Installation
    • Step 2: Calculation of Force Constants
    • Step 3: Construct Force Constant Matrices
    • Step 4: Calculate Lattice Thermal Conductivity
    • Output and Post-Processing
    • Convergence Checklist
    • Parallelization and performance
    • Tradeoff between speed and memory
    • Low temperature thermal conductivity
    • Calculation of Harmonic-Only Phonopy Dispersion
    • Running Phoebe with different fc2/fc3 supercells
    • Using Phonopy for fc2 and ShengBTE for fc3
  • Ph-el + ph-ph Transport Tutorial
    • Overview
    • Step 0: Preparing the input files
    • Step 1: Electronic Thermal Conductivity Calculation
    • Step 2: Lattice Thermal Conducivity Calculation
    • Output and Post-Processing
  • Relaxons Tutorial
    • Overview
    • Step 1: Running the Relaxons Solver
    • Step 2: Analyzing the relaxons solution
    • Output and Post-Processing
    • References
  • Coupled BTE Tutorial
    • Overview
    • Step 0: Preparing the input files
    • Step 1: Running the Coupled BTE calculation
    • Output and Post-Processing
  • Linewidths Along a Band Path
    • Overview
    • Step 1: Generate coupling input files
    • Step 2: Phoebe calculation of lifetimes along a path
    • Output
    • Post-Processsing
    • Convergence Checklist
    • Parallelization
  • Basic Band Structure and DoS
    • Overview
    • Step 1: Generate input files
    • Step 2: Using Phoebe to calculate band structure
    • Step 3: Using Phoebe to calculate DoS
    • Plotting phonon eigendisplacements
    • Output
    • Post-Processsing
    • Convergence Checklist
    • Parallelization
  • Anharmonic Force Constants with thirdorder.py
    • Overview
    • Step 1: Run pw.x
    • Step 2: Run ph.x
    • Step 3: Run q2r.x
    • Step 4: Calculate Anharmonic Force Constants
  • Electron-Phonon Averaged (EPA) Transport Tutorial
    • Overview
    • Step 1: Patch Quantum ESPRESSO
    • Step 2: Run pw.x
    • Step 3: Phonons and electron-phonon coupling
    • Step 4: Run q2r.x
    • Step 5: Non-self-consistent run
    • Step 6: QE to Phoebe conversion
    • Step 7: EPA Electronic Transport
    • Output and Post-Processing
    • Convergence Checklist
    • Parallelization
  • Lattice Thermal Conductivity using MLIPs
    • Overview
    • Step 0: Train a Machine Learning Force Field
    • Step 1: Phono3py Installation
    • Step 2: Relax the Atomic Structure
    • Step 3: Construct Force Constant Matrices
    • Step 4: Calculate Lattice Thermal Conductivity
• Theory
  • Basic particle properties
    • Particle statistics
    • Specific heat
    • Density of States
    • Dirac delta approximations
    • Dynamical matrix
  • Phonon BTE
    • Introduction to the BTE
    • Phonon scattering rates
    • Solutions of the phonon BTE
    • Wigner correction to phonon thermal conductivity
    • Thermal Viscosity
    • Symmetries of the BTE
  • Electron BTE
    • Introduction to the BTE
    • Electron scattering rates
    • Symmetrization of the scattering matrix
    • Onsager coefficients
    • Solutions of the electron BTE
    • Wigner correction to the electron BTE
  • Coupled BTE
    • Introduction
    • Transport predictions
    • Mesoscopic transport simulations
  • Electron-Phonon Averaged (EPA) Method
    • Electronic Fourier interpolation
  • Additional Computational Details
    • Wannier interpolation of band structure
    • Wannier interpolation of electron-phonon coupling
    • Computational details, Wannier90
    • Computational details, gauge fixing in Quantum ESPRESSO
    • Computational details, symmetries in Quantum ESPRESSO
    • Computational details, phonon symmetries
• FAQ and Performance Tips
  • Frequently asked questions
  • Tips for running Phoebe efficiently
• Changelog
  • Version 1.1.0
    • Summary
• Developers' documentation

Indices and tables

• Index

• Module Index

• Search Page