phonopy/example/Si/README.md

Si example

To create supercell(s) with displacement(s):

% phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell

For this example, only one displaced supercell is made. Running VASP with this displaced supercell, vasprun.xml is obtained. To create FORCE_SETS that is the phonopy's default dataset to calculate force constants by

% phonopy -f vasprun.xml

To draw DOS,

% phonopy-load --mesh 31 31 31 -p

To calculate thermal properties

% phonopy-load --mesh 31 31 31 -p -t