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PHON (Version 1.37)
A program to calculate phonons using the small displacement method

Computer Physics Communications 180, 2622-2633 (2009)

Dario Alfè

Department of Earth Sciences and Department of Physics and Astronomy, Thomas Young Centre@UCL and London Centre for Nanotechnology University College London, Gower street, WC1E 6BT, London, U.K.

21/09/2010

Abstract:

The program PHON calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal.




Phonon tutorial
Interface to VASP
Interface to WIEN2K
Interface to PWSCF

Dario Alfe` 2012-02-20