QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 25, 2017, 19:58

Title: Phonons no of displacements
Post by: ams_nanolab on February 25, 2017, 19:58

Is it possible to control the number of small displacements in a phonon calculation?

Title: Re: Phonons no of displacements
Post by: Anders Blom 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.