Eric Landry wrote: > I'd like to use the force constants as input to a code I wrote that > calculates the thermal boundary resistance of semiconductor interfaces.
ok, that's a sufficient reason to invest a few seconds searching for the answer. The "search" facility of the mailing list is unfortunately rather crappy, but I was sure this had been already answered, first with 0 bits of information (but accurate nonetheless): http://www.democritos.it/pipermail/pw_forum/2006-September/004900.html and then with a finite amount of information: http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html Note that the grid of real-space lattice vectors is by construction, periodic! it should be refolded so that it is centered around R=0. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
