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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.