Computation of the independent elements of the dynamical matrix Original Research Article

In this paper we present a program which reduces the independent elements of the dynamical matrix with group theory to its theoretical minimum exactly, i.e. without the use of random numbers and incorporating the linear relations between the elements of the dynamical matrix which may arise in trigonal and hexagonal space groups. As input only the space group symbol, the atom positions of the asymmetrical unit of the unit cell and the coordinates of the vector k in the Brillouin zone are needed.