## Phonon DOS

By the post-processing by yaml2dos.rb, total and partial phonon DOS are obtained. Total phonon DOS is calculated by,

 (3.10)

where is the phonon frequency, is the number of calculated q-points and is the broadening function. In yaml2dos.rb, Gauss function is employed for the . Partial phonon DOS is calculated by,

 (3.11)

where, the indices and indicate the atom number and fraction of three directional parts, respectively. The is polarization vector which is the eigenvector of dynamical matrix.

togo 2009-02-12