Siesta & phonopy calculation
Siesta & phonopy calculation#
How to run#
The procedure of a Siesta-phonopy calculation is the following:
Read a Siesta input file and create supercells with --siesta option:
% phonopy --siesta -d --dim="2 2 2" -c Si.fdf
In this example, 2x2x2 supercells are created.
xxxare numbers) give the perfect supercell and supercells with displacements, respectively. In these supercell files, lines only relevant to crystal structures are generated.
phonopy_disp.yamlis also created. This file contains information on displacements. Perhaps the supercell files are stored in
disp-xxxdirectories, then Siesta calculations are executed in these directories.
Calculate forces on atoms in the supercells with displacements. Calculation specification tags have to be added to
supercell-xxx.infiles. Crystal structure is not allowed to relax in the force calculations, because atomic forces induced by a small atomic displacement are what we need for the phonon calculation.
% phonopy --siesta -f disp-001/Si.FA ...
*.FAfiles are the forces files created by Siesta. To run this command,
phonopy_disp.yamlhas to be located in the current directory because the atomic displacements are written into the FORCE_SETS file. An example is found in
Run post-process of phonopy with the Siesta input file for the unit cell used in the step 1:
% phonopy --siesta -c Si.fdf -p band.conf
% phonopy --siesta -c Si.fdf --dim="2 2 2" [other-OPTIONS] [setting-file]