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1. Introduction

This guide covers the installation and usage of the THERMO_PW package. It assumes some familiarity with QUANTUM ESPRESSO. For this please consult the web site:

THERMO_PW computes material properties. At low level, it calls QUANTUM ESPRESSO routines and, at high level, it has pre-processing tools to reduce the information provided by the user and post-processing tools that use the output of QUANTUM ESPRESSO to produce plots of material properties directly comparable with experiment.

THERMO_PW has the following directory structure, contained in a directory thermo_pw/ that should be put in the root directory of QUANTUM ESPRESSO:

Doc/ : contains this user's guide and other documentation
examples/ : some examples
examples_qe/ : QUANTUM ESPRESSO examples run using THERMO_PW
inputs/ : a collection of useful inputs
pseudo_test/ : a collection of inputs to test a pseudopotential library
space_groups/ : a collection of structures for many space groups
lib/ : source files for modules used by THERMO_PW
qe/ : routines of QUANTUM ESPRESSO that require some
src/ : source files for THERMO_PW
tools/ : source files for auxiliary tools
tools_input/ : examples of inputs for the auxiliary tools

The THERMO_PW package can calculate the following quantities:

THERMO_PW can run on both serial and parallel machines using all the parallellization options of QUANTUM ESPRESSO. Moreover, THERMO_PW can run using several images. When possible, the image parallelization is used in an asynchronous way. One image takes the role of master and distributes the work to all the images that carry it out independently. Presently the total energies of several geometries for the determination of the equilibrium geometry are calculated in parallel when there are several images. Stresses or total energies at different strained geometries needed for the calculation of the elastic constants are calculated in parallel. The phonon calculations are carried out in parallel, each image doing one irreducible representation of one q point. For frequency dependent calculation, each frequency, or group of frequencies, can be calculated in parallel by different images. The phonon dispersions of several geometries needed for the quasi-harmonic calculation of the thermodynamic properties or of the elastic constants can be calculated in parallel (one geometry at a time or all geometries together).

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