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1 Introduction

This guide covers the usage of the PHonon package, a part of the QUANTUM ESPRESSO distribution. Further documentation, beyond what is provided in this guide, can be found in the directory PHonon/Doc/, containing a copy of this guide.

Important notice: due to the lack of time and of manpower, this manual is only partially updated and may contain outdated information.

This guide assumes that you know the contents of the general User's Guide for QUANTUM ESPRESSO and of the User's Guide for PWscf. It also assumes that you have already installed QUANTUM ESPRESSO (PHonon is not a stand-alone package: it requires PWscf to be compiled and used). If not, please locate the general User's Guide in directory Doc/ two levels above the one containing this guide, and the User's Guide for PWscf in PW/Doc/; or consult the web site:
http://www.quantum-espresso.org. It is also assumed that you know the physics behind QUANTUM ESPRESSO, the methods it implements, and in particular the physics and the methods of PHonon.

PHonon has the following directory structure, contained in a subdirectory PHonon/ of the main QUANTUM ESPRESSO tree:

Doc/ : contains the user_guide and input data description
examples/ : some running examples
PH/ : source files for phonon calculations and analysis
Gamma/ : source files for Gamma-only phonon calculation

Important Notice: since v.5.4, many modules and routines that were common to all linear-response QUANTUM ESPRESSO codes are moved into the new LR_Modules subdirectory of the main tree. Since v.6.0, the D3 code for anharmonic force constant calculations has been superseded by the D3Q coda, available on http://www.qe-forge.org/gf/project/d3q/.

The codes available in the PHonon package can perform the following types of calculations:

Phonons can be plotted using the PlotPhon package. Calculations of the vibrational free energy in the Quasi-Harmonic approximations can be performed using the QHA package. Note: since v.5.4, these two packages are separately distributed and no longer bundled with PHonon. Their latest version can be found in the tarballs of PHonon v.5.3.


next up previous contents
Next: 2 People Up: User's Guide for the Previous: Contents   Contents
Paolo Giannozzi 2017-10-23