Thermo_pw is a Fortran driver designed for the parallel and/or automated computation of material properties. It leverages the powerful routines of Quantum ESPRESSO (QE) as its core engine. For common tasks, thermo_pw offers an alternative workflow organization compared to QE, utilizing asynchronous image parallelization where possible. Furthermore, the code includes pre-processing tools to streamline user input and post-processing tools to generate plots directly comparable with experimental data.

Get started with thermo_pw:

Quick Introduction: click here
Brief Tutorial: click here
User's Guide (Version 2.0.0): click here

Currently, there is no dedicated publication for citing thermo_pw. If you wish to reference it in your work, please cite this webpage.

The following publications describe new features implemented in thermo_pw:

19. X. Gong and A. Dal Corso, High-pressure and high-temperature thermoelasticity of tantalum: an ab-initio study, Jour. Chem. Phys. 162, 124709 (2025).

18. X. Gong and A. Dal Corso, An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems, Comp. Phys. Comm. 308, 109439 (2025).

17. X. Gong and A. Dal Corso, High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case Phys. Rev. B 110, 094109 (2024).

16. X. Gong and A. Dal Corso, Ab-initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure, Jour. Chem. Phys. 160, 244703 (2024).

15. B. Thakur, X. Gong, and A. Dal Corso, Thermodynamic properties of Rhodium: A first principles study, AIP Advances 14, 045229 (2024).

14. X. Gong and A. Dal Corso, Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten, Jour. of Phys.: Condens. Matter 36, 285702 (2024).

13. B. Thakur, X. Gong and A. Dal Corso, Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study, Comp. Materials Science 234, 112797 (2024).

12. 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).

11. 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).

10. 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.8,10 describe how thermo_pw computes temperature dependent elastic constants, Ref.1,3,4,6 pressure and temperature dependent elastic constants, Ref.18 elastic constants at T=0 K, Ref.19,15 surface band structures, Refs.8,13 eels and optical properties, Ref.11 DFPT with fully relativistic pseudopotentials, and Ref.16,17 thermodynamic anharmonic properties. Refs.3,4,5,6,7 have examples of pressure and temperature parameterized plots. Ref.2 describes the GPU acceleration for the many\_k option.

The following works contain some calculations made by thermo_pw:

7. B. Thakur, X. Gong, and A. Dal Corso, Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study, Comp. Materials Science 249, 113677 (2025).

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.

**Troubleshooting thermo_pw:

If you encounter issues compiling or running thermo_pw, or suspect you've found a bug, please follow these steps:

Consult the Quick-Help Page: Refer to the quick-help page for potential solutions.
Apply Patches: Ensure you have applied all available patches to the software.
Seek Further Assistance: If the problem persists, please post details to the thermo_pw-forum mailing list or email me at dalcorso .at. sissa.it. You can subscribe to the thermo_pw-forum mailing list by clicking here.

Important Note: Please do not send me questions regarding the input format for pw.x.

Errors such as:

tmp_dir cannot be opened
error in namelist

are often self-explanatory. The error message itself usually indicates the problem. You can find potential solutions in the FAQ (questions 25 and 26) located here. If these suggestions do not resolve your issue, I am unlikely to have further specific guidance.

For additional help, you can also consult the Quantum ESPRESSO user guide, post your question to the users mailing list at the users@lists.quantum-espresso.org, or search for similar issues in the examples directories.

**Thermo_pw downloads**:

- thermo_pw.2.0.1.tar.gz (released 15-04-2025) compatible with QE-7.3.1.

- thermo_pw.2.0.0.tar.gz (released 24-09-2024) compatible with QE-7.3.

- thermo_pw.1.9.1.tar.gz (released 14-02-2024) compatible with QE-7.3.

- thermo_pw.1.9.0.tar.gz (released 26-01-2024) compatible with QE-7.2.

- thermo_pw.1.8.1.tar.gz (released 05-05-2023) compatible with QE-7.2.

- thermo_pw.1.8.0.tar.gz (released 26-04-2023) compatible with QE-7.1.

- 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.