Paolo, Perfect! Thanks a lot.
Eric -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Monday, March 30, 2009 12:46 PM To: PWSCF Forum Subject: Re: [Pw_forum] interpretation of the file containing the real space force constants 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
