ep_melements Program

Uses

Compute electron-phonon matrix elements in a regular k- and q-mesh.

Details

This program calculates the electron-phonon matrix elements for a given mesh of k- and q-points. It reads wave functions, pseudopotentials, and phonon data, then computes the matrix elements by integrating over the Brillouin zone.

The program can handle custom band selections or all available bands.

Input parameters

&input
    outdir                = 'directory'
    prefix                = 'prefix'
    nk1                   = integer
    nk2                   = integer
    nk3                   = integer
    TR_symmetry           = T or F
    use_exclude_bands     = 'none', 'wannier' or 'custom'
    include_bands_initial = integer
    include_bands_final   = integer
/
&ph
    qlist = 'file'
    nq1   = integer
    nq2   = integer
    nq3   = integer
    nqirr = integer
/
&elphon
    ep_mat_file      = 'file'
    ep_bands         = 'intw' or 'custom'
    ep_bands_initial = integer
    ep_bands_final   = integer
/

See intw_input_parameters module for the description of each parameter.