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Welcome to Thermo_pw

Ab-initio computation of material properties

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 code has a set of pre-processing tools to reduce the user input information and a set of post-processing tools to produce plots directly comparable with experiment.

A quick introduction to the thermo_pw code can be found here, a brief tutorial is available here, while the user's guide of thermo_pw version 1.0.0 can be found here.

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:

  1. A. Urru and A. Dal Corso, Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation, Surf. Sci. 671, 17 (2018).

  2. 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).

  3. 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 254, 1700101 (2017).

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

  5. 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_2017.pdf

and at the Quantum-ESPRESSO developers meeting 2018:

Thermo_pw_2018.pdf

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

For problems to compile or run thermo_pw or if you think that you have found a bug, please check the quick-help page mentioned above, apply all the patches and if your problem is not solved, post it to the thermo_pw-forum mailing list or e-mail me: dalcorso .at. sissa.it. To subscribe to the thermo_pw-forum mailing list click here.
Please do not send me questions about the input of pw.x. If you are new to QE, please ask to the users@lists.quantum-espresso.org mailing list or search in the examples directories.

Thermo_pw downloads:

Please note that the versions of thermo_pw and of QE must be carefully matched as written above. Mixing two unmatched versions leads to a compilation error.