Phono3py

vibes supports Boltzmann transport equation (BTE) calculations of thermal transport with the force constants calculated from the finite differences method. The calculation is enabled by interfacing with Phono3py packages by setting up a phono3py.in file. A minimal phono3py.in would look like

[files]
geometry:                      geometry.in

[calculator]
name:                          lj

[calculator.parameters]
sigma:                         3.4

[phono3py]
supercell_matrix:              [2, 2, 2]

for performing a phono3py calculation for the structure in geometry.in with a Lennard-Jones calculator and a $2 \times 2 \times 2$ supercell.

Click: Default values for the complete list of supported keywords

[phono3py]
supercell_matrix:              [1, 1, 1]
displacement:                  0.03
cutoff_pair_distance:          100.0
symprec:                       1e-05
is_diagonal:                   True
is_plusminus:                  auto
log_level:                     2
workdir:                       phono3py

Sections

[phono3py]

supercell_matrix

list: A $3 \times 1$ or $9 \times 1$ array specifying the supercell matrix used for setting up the supercell.

displacement

float: the distance in Å used for the finite displacement.

cutoff_pair_distance

float: cutoff distance for 3rd-order force constants. Useful for reducing displaced supercells for 3rd-order force constants. It corresponds to phono3py settings tag CUTOFF_PAIR_DISTANCE

symprec

float: tolerance for symmetry detection

is_diagonal

True/False: corresponds to the phonopy or phono3py settings tag DIAG

is_plusminus

True/False/auto: corresponds to the phonopy or phono3py settings tag PM

log_level

int: Verbosity control. Can be 0, 1, or 2.

workdir

str: The working directory for running the calculations and storing output files. Default is phono3py.