Thermo_pw is a set of Fortran drivers for the parallel and/or automatic computation of materials properties using Quantum ESPRESSO (QE) routines as the underlying engine. It provides an alternative organization of the QE work-flow for the most common tasks exploiting, when possible, an asynchronous image parallelization. Moreover the project aims to provide a set of pre-processing tools that reduce the number of information requested to the user and of post-processing tools that produce plots directly comparable with experiment.

Please notice that the versions of thermo_pw and of QE must be carefully matched. You can download from the Files section the tar.gz file of version 0.8.0-beta for QE 6.2-beta, 0.7.9 and 0.7.0 for QE 6.1, 0.6.0 for QE 6.0, 0.5.0 for QE 5.4.0, version 0.4.0 for QE 5.3.0, version 0.3.0 for QE 5.2.0 and 5.2.1, version 0.2.0 for QE 5.1.2 and version 0.1.0 for QE 5.1.1.

The git of the project is public. You can download the git version of thermo_pw but its use is not recommended. Please read the user's guide in the thermo_pw/Doc directory for information on how to download it or follow the instructions at http://people.sissa.it/~dalcorso/thermo_pw_help.html. Presently it is compatible with the svn version of QE that can be obtained with the command:

git clone https://github.com/QEF/q-e


If you find problems to compile or run the thermo_pw software or if you think that you have found a bug, please check the help page mentioned above, apply all the patches and if your problem is not described there, e-mail me: dalcorso .at. sissa.it.
Please do not send directly to me questions on the input of pw.x. If you are new to QE please ask to the pw_forum@pwscf.org mailing list or search on the examples directories.

Presently there is no reference work for citing thermo_pw. If you want to mention it in your work, you can put a reference to this web page.

The following papers have been written using thermo_pw:

M. Palumbo and A. Dal Corso, Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation, J. of Phys.: Condens. Matter 29, 395401 (2017).

M. Palumbo and A. Dal Corso, Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation, Physica Status Solidi B: Basic Solid State Physics.

A. Dal Corso, Elastic constants of Beryllium: a first-principles investigation, J. Phys.: Condens. Matter 28, 075401 (2016) .

A. Dal Corso, Clean Ir(111) and Pt(111) electronic surface states: a first-principle fully relativistic investigation, Surf. Sci. 637-638, 106 (2015).

See also the presentation given at the Quantum-ESPRESSO developers meeting 2017:

Thermo_pw_intro.pdf

The latest developments of the thermo_pw software can be followed here.

Thermo_pw downloads:

- thermo_pw-0.8.0-beta.tar.gz (released 31-08-2017) compatible with QE-6.2-beta.

- thermo_pw.0.7.9.tgz (released 06-07-2017) compatible with QE-6.1.

- thermo_pw.0.7.0.tgz (released 18-03-2017) compatible with QE-6.1.

- thermo_pw.0.6.0.tgz (released 05-10-2016) compatible with QE-6.0.

- thermo_pw.0.5.0.tar.gz (released 26-04-2016) compatible with QE-5.4.

- thermo_pw.0.4.0.tar.gz (released 23-01-2016) compatible with QE-5.3.

- thermo_pw.0.3.0.tar.gz (released 23-06-2015) compatible with QE-5.2.0 and QE-5.2.1.

- thermo_pw.0.2.0.tar.gz (released 13-03-2015) compatible with QE-5.1.2.

- thermo_pw.0.1.0.tar.gz (released 28-11-2014) compatible with QE-5.1.1.



Revised Aug. 31, 2017.