Interpolate phonon dispersion and DOS using Fourier interpolation.
Uses atom-pair-adapted WS vectors to interpolate dynamical matrices.
MBR June 2024
&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.