[Pw_forum] phonon spectra Brillouin-zone integration

W. YU yuwen_66 at yahoo.com
Wed Sep 7 09:29:22 CEST 2005

Dear PW users,

When calculating thermodynamics properties under the
name of quasiharmonic approximation, in principle,one
needs only to sum over all the Brillouin zone wave
vectors and the band index of the phonon dispersions.
But in practice, the phonon dispersion curves along
high symmetry lines are not adequate. In this case,
should we integrate using the phonon density of state
or we should find phonon frequencies and the
appropriate weights for each k point at a three
dimensional regular grid and make a sum? 

Any suggestions would be much appreciated.



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