- Coordinate system
- Symmetry operation rule
- Memory consumption and execution time
- Solve smaller force constant matrices
- Procedure
- Parse input file
- Parse POSCAR
- Get symmetry representations of an input structure
- Build supercell
- Get symmetry representations of the supercell
- Search independent atoms and displacements
- Write DISP and SPOSCAR
- Rebuild unit cell from specified primitive axis
- Create map between unit cell atoms and supercell atoms
- Parse FORCES file
- Get site-point symmetry representations
- Calculate force constants
- Expand force constants to dependent atoms
- Make Q-points list
- Prepare non-analytical terms for LO-TO splitting
- Solve dynamical matrices

togo 2009-02-12