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exercises:2018_uzh_cmest:phonon_calculation

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exercises:2018_uzh_cmest:phonon_calculation [2018/10/29 15:01]
abussy [Installation]
exercises:2018_uzh_cmest:phonon_calculation [2018/10/29 15:15]
abussy [Installation]
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 While some solid state code packages (like [[http://​www.quantum-espresso.org/​|Quantum Espresso]]) contain functionality to calculate phonon spectra, CP2K does not. Using the [[http://​atztogo.github.io/​phonopy/​|Phonopy]] package it is nevertheless possible to calculate them using the Finite Displacement Method (FDM) with CP2K as the backend to calculate the forces. While some solid state code packages (like [[http://​www.quantum-espresso.org/​|Quantum Espresso]]) contain functionality to calculate phonon spectra, CP2K does not. Using the [[http://​atztogo.github.io/​phonopy/​|Phonopy]] package it is nevertheless possible to calculate them using the Finite Displacement Method (FDM) with CP2K as the backend to calculate the forces.
  
-Since the support for CP2K in Phonopy ​was added very recently and no new version of Phonopy was released yet, you have to install it in your home-directory on the server ​from a snapshot of the source code repository using the following ​command ​which will download the package and its requirements:​+You can install ​Phonopy in your home-directory on the server ​by running ​the followingwhich will download the package and its requirements:​
  
 <code bash> <code bash>
exercises/2018_uzh_cmest/phonon_calculation.txt ยท Last modified: 2019/03/11 08:01 by tmueller