On Jan 25, 2007, at 17:59 , Miguel Mart?nez Canales wrote: > On a side note, the difference between a 40 40 40 and a 12 12 12 > phonon > dos is like night and day. Is such difference to be expected?
maybe not like "day and night", but it takes quite a dense grid if you want to see a DOS with all the singularities as in textbooks > I suppose it's related to the way the phonon dos is computed within > the code. it is a rather straightforward tetrahedron method > Finally, it might interest you to know that fitting a parabola to > the low w > regime and using the pseudopotential's equilibrium lattice parametre, > the Debye temperature is 152 K, very close to the value presented in > Table 23.3 of Ashcroft's and Mermin's book. so now we know that Ashcroft's and Mermin's book is correct :-) Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy