Phonopy
Info
An hands-on example for setting up and running a phonopy
calculation can be found in the Tutorial.
vibes supports phonon calculations with the finite differences method by setting up a phonopy.in
file. A minimal phonopy.in
would look like
[files]
geometry: geometry.in
[calculator]
name: lj
[calculator.parameters]
sigma: 3.4
[phonopy]
supercell_matrix: [2, 2, 2]
for performing a phonopy 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
[phonopy]
supercell_matrix: [1, 1, 1]
displacement: 0.01
is_diagonal: False
is_plusminus: auto
symprec: 1e-05
q_mesh: [45, 45, 45]
workdir: phonopy
Sections#
[phonopy]
#
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.
is_diagonal
#
True/False
: corresponds to the phonopy
settings tag DIAG
is_plusminus
#
True/False/auto
: corresponds to the phonopy
settings tag PM
symprec
#
float
: tolerance for symmetry detection
q_mesh
#
list
: the q-points mesh used for postprocessing, e.g., density of states.
workdir
#
str
: The working directory for running the calculations and storing output files. Default is phonopy
. When auto
is chosen, a name is chosen bases on the chemical formula of the compound, the supercell matrix, and the supercell volume, e.g., phonopy_Si_100_020_001_40.247
for silicon with a 1x2x1 supercell of volume 40.247ų.