`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