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Phonons no of displacements
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ams_nanolab
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Phonons no of displacements
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on:
February 25, 2017, 19:58 »
Is it possible to control the number of small displacements in a phonon calculation?
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Anders Blom
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Re: Phonons no of displacements
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Reply #1 on:
February 26, 2017, 06:53 »
Yes and no. You can constrain some atoms, but if you want a correct dynamical matrix for the whole system, this is not a good idea.
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Phonons no of displacements