interpolate Program

Uses

Interpolate electron band structure and DOS using Wannier interpolation.

Details

Uses nnkp and ham_r files to write an interpolated band structure and DOS. Projections on Wannier functions are also provided, so that "fatband" and PDOS plots can be made.

MBR 2024

Input parameters

&input
    outdir                = 'directory'
    prefix                = 'prefix'
    chemical_potential    = real
    use_exclude_bands     = 'none', 'wannier' or 'custom'
    include_bands_initial = integer
    include_bands_final   = integer
/
&DOS
    nk1_dos    = integer
    nk2_dos    = integer
    nk3_dos    = integer
    ne_dos     = integer
    eini_dos   = real
    efin_dos   = real
    esmear_dos = real
    kTsmear    = real
/
K_PATH
    nkpath nkspecial
    label(1) kspecial_x(1) kspecial_y(1) kspecial_z(1)
    label(2) kspecial_x(2) kspecial_y(2) kspecial_z(2)
    ...
    label(nkspecial) kspecial_x(nkspecial) kspecial_y(nkspecial) kspecial_z(nkspecial)

See intw_input_parameters module for the description of each parameter.