nanoHUB.org - Questions and Answers: Can SeqQuest perform phonon calculations?

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Amit Sharma @ 11:06 am on 24 Mar 2016

Can SeqQuest perform phonon calculations?

I was wondering if SeqQuest can do phonon calculations? If not, then is it being planned?

Thanks

amit

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Peter A. Schultz @ 1:05 pm on 25 May 2016

SeqQuest does not perform phonon calculations directly.

One could use the SeqQuest code to compute the force constant matrix, and then use the resulting dynamical matrix to perform a phonon calculation using a separate code (e.g. PHONON, http://wolf.ifj.edu.pl/phonon/ ). While such a procedure is possible, the scripting/coding that would facilitate the construction of the matrix and transfer it to a phonon code has not been done.

There is no plans to compute phonons directly in SeqQuest. There is an aspiration to create the machinery for the hand-off approach mentioned above, but no immediate volunteers to do it.

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