[Pw_forum] interpretation of the file containing the real space force constants
elandry at andrew.cmu.edu
Mon Mar 30 18:51:08 CEST 2009
Perfect! Thanks a lot.
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] 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
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
Pw_forum mailing list
Pw_forum at pwscf.org
More information about the users