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Thermo_pw is a Fortran driver for the parallel and/or automatic computation of materials properties that uses Quantum ESPRESSO (QE) routines as the underlying engine. For the most common tasks, it provides an alternative organization of the QE work-flow exploiting, when possible, an asynchronous image parallelization. Moreover, the code has a set of pre-processing tools to reduce the input information given by the user 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 1.7.1 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 describe new features implemented in thermo_pw:

  1. C. Malica and A. Dal Corso, Quasi-harmonic thermoelasticity of palladium, platinum, copper and gold from first principles,
J. of Phys.: Condens. Matter 33, 475901 (2021)
  1. O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method,
Phys. Rev. B 102, 035156 (2020).
  1. C. Malica and A. Dal Corso, Quasi-harmonic temperature dependent elastic constants: Applications to Silicon, Aluminum, and Silver,
J. of Phys.: Condens. Matter 32, 315902 (2020).

9. A. Urru and A. Dal Corso, Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: The magnetic case, Phys. Rev. B 100, 045115 (2019).

8. C. Malica and A. Dal Corso, Temperature dependent atomic B-factor: an ab-initio calculation, Acta Cryst. A 75, 624 (2019).

7. A. Urru and A. Dal Corso, Spin-polarized electronic surface states of Re(0001): an ab-initio investigation, Surf. Sci. 686, 22 (2019).

6. O. Motornyi, M. Raynaud, A. Dal Corso, and N. Vast, Simulation of electron energy loss spectra with the turboEELS and thermo_pw codes, J. Phys.: Conf. Ser. 1136, 012008 (2018).

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

4. 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).

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

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

Refs.1,3 describe how thermo_pw computes temperature dependent elastic constants, Ref.11 elastic constants at T=0 K, Ref.12,8 surface band structures, Refs.2,7 eels and optical properties, Ref.4 DFPT with fully relativistic pseudopotentials, and Ref.9,10 thermodynamic anharmonic properties.

The following works contain some calculations made by thermo_pw:


6. C. Malica and A. Dal Corso, Finite-temperature atomic relaxations: Effect on the temperature-dependent C44 elastic constants of Si and BAs, Jour. Chem. Phys. 156, 194111 (2022).

5. C. Malica, From ab-initio thermodynamics to quasi-harmonic thermoelastic properties of crystals: A new workflow and selected applications, PhD thesis.

4. A. Urru, Lattice dynamics with Fully Relativistic Pseudopotentials for magnetic systems, with selected applications, PhD thesis.

3. A. Urru and A. Dal Corso, Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi, Phys. Rev. B 102, 115126 (2020).

2. C. Malica and A. Dal Corso, Temperature dependent elastic constants and thermodynamic properties of BAs: an ab-initio investigation, Jour. of Applied Phys. 127, 245103 (2020).

1. S. Poncé, D. Jena, and F. Giustino, Hole mobility of strained GaN from first principles, Phys. Rev. B 100, 085204 (2019).

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.
Errors such as:
1. tmp_dir cannot be opened
2. error in namelist
are exactly what the error message says. Some possible solutions are indicated in the FAQ (25, 26) here. If these do not solve your problem I have no better answer. You can also find help in the QE user guide, at the [email protected] mailing list or search in the examples directories.

Thermo_pw downloads:

thermo_pw.1.7.1.tar.gz (released 05-07-2022) compatible with QE-7.1.

thermo_pw.1.7.0.tar.gz (released 05-07-2022) compatible with QE-7.0.

thermo_pw.1.6.1.tar.gz (released 10-01-2022) compatible with QE-7.0.

thermo_pw.1.6.0.tar.gz (released 27-12-2021) compatible with QE-6.8.

thermo_pw.1.5.1.tar.gz (released 22-07-2021) compatible with QE-6.8.

thermo_pw.1.5.0.tar.gz (released 19-07-2021) compatible with QE-6.7.

thermo_pw.1.4.1.tar.gz (released 29-12-2020) compatible with QE-6.7.

thermo_pw.1.4.0.tar.gz (released 22-12-2020) compatible with QE-6.6.

thermo_pw.1.3.2.tar.gz (released 17-8-2020) compatible with QE-6.6.

thermo_pw.1.3.1.tar.gz (released 13-8-2020) compatible with QE-6.6.

thermo_pw.1.3.0.tar.gz (released 12-8-2020) compatible with QE-6.5.

thermo_pw.1.2.1.tar.gz (released 23-1-2020) compatible with QE-6.5.

thermo_pw.1.2.0.tar.gz (released 28-12-2019) compatible with QE-6.4.1.

thermo_pw.1.1.1.tar.gz (released 16-04-2019) compatible with QE-6.4.1.

thermo_pw.1.1.0.tar.gz (released 16-04-2019) compatible with QE-6.4.

thermo_pw.1.0.9.tar.gz (released 06-03-2019) compatible with QE-6.3.

thermo_pw.1.0.0.tar.gz (released 17-07-2018) compatible with QE-6.3.

thermo_pw-0.9.9.tar.gz (released 05-07-2018) compatible with QE-6.2.1.

thermo_pw-0.9.0.tar.gz (released 20-12-2017) compatible with QE-6.2.1.

thermo_pw-0.8.0.tar.gz (released 24-10-2017) compatible with QE-6.2.

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.

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.