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Amit Sharma

Can SeqQuest perform phonon calculations?

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

Thanks

amit

 

  1. phonons
  2. tool:nmst_dft

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    Peter A. Schultz

    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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