------------------------------------ INPUT FILE DESCRIPTION Program: epw.x / EPW ------------------------------------ Input data format: { } = optional, [ ] = it depends, | = or All quantities whose dimensions are not explicitly specified are in Rydberg atomic units Structure of the input data: ==================================== &inputepw .... / q points ==================================== NAMELIST: &inputepw +----------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: prepended to input/output filenames: prefix.wfc,prefix.epmatwp, prefix.bar, etc. +----------------------------------------------------------------- +----------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: Current directory (./) Description: The directory to which files will be created and written to. +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: REAL Default: 0.0 Description: Atomic mass [amu] of each atomic type. +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: fildvscf Type: CHARACTER Default: ' ' Description: Output file containing deltavscf (not used in calculation) +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: filelph Type: CHARACTER Default: ' ' Description: output file for the electron-phonon coefficients +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: elph Type: LOGICAL Default: .false. Description: If true calculate the electron-phonon coefficients +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: wannierize Type: LOGICAL Default: .false. Description: Perform Wannier minimization on the coarse electron mesh using Wannier90 libraries +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: epbwrite Type: LOGICAL Default: .false. Description: If true write epmatq array to .epb files. epmatq is the electron-phonon matrix for every q (nbnd,nbnd,nks,nmodes,nqtot) in the coarse Bloch representation +------------------------------------------------------------------ +----------------------------------------------------------------- Variable: epbread Type: LOGICAL Default: .false. Description: If true read epmatq array from .epb files +------------------------------------------------------------------- +----------------------------------------------------------------- Variable: epwwrite Type: LOGICAL Default: .false. Description: If true writes Hamiltonian, dynamical matrix and electron- phonon matrix elements in Wannier representation to file epwdata.fmt +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: epwread Type: LOGICAL Default: .false. Description: If true reads all quantities in Wannier representation from file epwdata.fmt +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: ephwanout Type: LOGICAL Default: .false. Description: If true write out info for e-ph wannier interpolation (including the wavefunctions). For debugging puproses only. +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: parallel_k Type: LOGICAL Default: .true. Description: Parallelize the Wannier->Fine Bloch interpolation over the wavevectors given in filkf. Used primarily for calculations of the phonon self-energy. +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: parallel_q Type: LOGICAL Default: .false. Description: Parallelize the Wannier->Fine Bloch interpolation over the wavevectors given in filkq. Used primarily for calculations of the electron self-energy. +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: nbndsub Type: INTEGER Default: 0 Description: Number of bands in the optimal subspace (when disentanglement is used). This is also equal to the total number of Wannier functions +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: nbndskip Type: INTEGER Default: 0 Description: Number of bands to be skipped from the original Hamiltonian. Used often in the case of low-lying, localized core states to improve calculational efficiency +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: dvscf_dir Type: CHARACTER Default: './' Description: The directory containing the *.dvscf and *.dyn files from the phonon calculation on the coarse q grid. +-------------------------------------------------------------------- +----------------------------------------------------------------- Variable: fildvscf0 Type: CHARACTER Default: ' ' Description: File containing deltavscf to be used as the fake perturbation in setting the phases. +--------------------------------------------------------------------- +----------------------------------------------------------------- Variable: filukk Type: CHARACTER Default: prefix.ukk Description: File containing rotation matrix U(k,k') for Wannier interpolation +--------------------------------------------------------------------- +----------------------------------------------------------------- Variable: filkf Type: CHARACTER Default: No default Description: File containing fine k mesh for interpolation +--------------------------------------------------------------------- +----------------------------------------------------------------- Variable: filqf Type: CHARACTER Default: No default Description: File containing fine q mesh for interpolation +--------------------------------------------------------------------- +----------------------------------------------------------------- Variables: nk1,nk2,nk3 Type: INTEGER Default: 0 Description: Dimensions of the coarse k grid used for the electrons +--------------------------------------------------------------------- +----------------------------------------------------------------- Variables: nq1,nq2,nq3 Type: INTEGER Default: 0 Description: Dimensions of the coarse q grid used for the phonons +--------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fsthick Type: REAL Default: 1.d10 Description: Width of the energy window about the Fermi level which is used to calculate the phonon self-energy. A reasonable value here dramatically increases calculational speed. +---------------------------------------------------------------------