interpolate_phonons Program

Interpolate phonon dispersion and DOS using Fourier interpolation.

Details

Uses atom-pair-adapted WS vectors to interpolate dynamical matrices.

MBR June 2024

Input parameters

&input
    outdir                = 'directory'
    prefix                = 'prefix'
    TR_symmetry           = T or F
    use_exclude_bands     = 'none', 'wannier' or 'custom'
    include_bands_initial = integer
    include_bands_final   = integer
/
&ph
    qlist           = 'file'
    read_for_dynmat = 'fc' or 'dynq'
    fc_mat          = 'file'
    nq1             = integer
    nq2             = integer
    nq3             = integer
    nqirr           = integer
    apply_asr       = T or F
/
&DOS_ph
    nq1_dosph = integer
    nq2_dosph = integer
    nq3_dosph = integer
    nomega    = integer
    omega_ini = real
    omega_fin = real
    osmear_q  = real
/
Q_PATH
    nqpath nqspecial
    label(1) qspecial_x(1) qspecial_y(1) qspecial_z(1)
    label(2) qspecial_x(2) qspecial_y(2) qspecial_z(2)
    ...
    label(nqspecial) qspecial_x(nqspecial) qspecial_y(nqspecial) qspecial_z(nqspecial)

See intw_input_parameters module for the description of each parameter.