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

[Eric Landry]

Paolo,

Perfect! Thanks a lot.

Eric 

-----Original Message-----
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
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