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. Thanks, W. YU __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
