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

[Eric Landry]

Paolo,

I'd like to use the force constants as input to a code I wrote that
calculates the thermal boundary resistance of semiconductor interfaces.
Right now, my code uses interatomic potentials to describe the atomic
interactions and I'd like to get away from that.

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 12:26 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] interpretation of the file containing the real space
force constants

Eric Landry wrote:

> I'm trying to understand the format of the file containing the real 
> space force constants output from the q2r.x program

why?

--
Paolo Giannozzi, Democritos and University of Udine, Italy
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