[Pw_forum] interpretation of the file containing the real space force constants

Paolo Giannozzi giannozz at democritos.it
Mon Mar 30 18:46:16 CEST 2009

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):
and then with a finite amount of information:
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.

Paolo Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list