Welcome to Phoebe’s documentation!
- Introduction
- Installing Phoebe
- Input File Description
- QE to Phoebe
- Phonon BTE Solver
- Electron BTE Solver
- EPA Transport
- Phonon Lifetimes on a Path
- Electron Lifetimes on a Path
- Phonon Dos
- Phonon Bands
- Electron DoS
- Electron Bands
- Input Variable Descriptions
- appName
- phFC2FileName
- phFC3FileName
- phonopyDispFileName
- phonopyBORNFileName
- sumRuleFC2
- qMesh
- kMesh
- temperatures
- smearingMethod
- smearingWidth
- solverBTE
- scatteringMatrixInMemory
- symmetrizeMatrix
- numRelaxonsEigenvalues
- checkNegativeRelaxons
- distributedElPhCoupling
- hdf5ElPhFileFormat
- windowType
- windowEnergyLimit
- windowPopulationLimit
- maxIterationsBTE
- convergenceThresholdBTE
- dimensionality
- 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
- Results Postprocessing
- Tutorials
- Electron-Phonon Averaged (EPA) Transport Tutorial
- Electron Wannier Transport Tutorial
- Synopsis
- 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
- Convergence Checklist
- Parallelization
- Phonon Transport Tutorial
- Synopsis
- Step 1: Phono3py Installation
- Step 2: Calculation of Force Constants
- Step 3: Construct Force Constant Matrices
- Step 4: Calculate Lattice Thermal Conductivity
- Output
- 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
- Anharmonic Force Constants with thirdorder.py
- Accelerated Lattice Thermal Conductivity Calculations using Machine Learning Force Fields
- Phonon (ph-el+ph-ph) Transport Tutorial
- Linewidths Along a Band Path
- Basic Band Structure and DoS
- Theory
- Developers' documentation