Gibbs2 is a program for the calculation of thermodynamic properties in periodic solids under arbitrary conditions of temperature and pressure. Gibbs2 uses the results of periodic solid-state quantum-mechanical calculations, specifically the energy-volume curve and possibly the harmonic phonon frequencies, to compute the thermodynamic properties of the solid within the framework of the quasiharmonic approximation.
- You can download the current version of the gibbs2 program from:
Alternatively, clone the git repository for the latest version of the code:
git clone https://github.com/aoterodelaroza/gibbs2.git
or visit the github page.
Predict thermodynamic properties of periodic solids from energy-volume curves calculated using first-principles methods.
Various equations of state can be used to fit the calculated E(V) points and obtain the pressure and the enthalpy.
Different thermal models can be used to incorporate the effects of temperature: From the simple Debye model, which requires only the E(V) curve, to the full quasiharmonic approximation that uses the phonon density of states at each volume.
Computes all relevant thermodynamic properties: bulk moduli, heat capacities, entropies, free energies, thermal expansivity coefficients, etc. All of them as a function of pressure and temperature.
Can be used on multiple phases. When more than one phase is input, gibbs2 calculates phase stability based on G(p,T) and predicts the phase diagram.
LICENSE: a copy of the licence. Gibbs2 is distributed under the GNU/GPL license v3.
src/: source code. The
gibbs2binary is generated in here.
tests/: a few examples that also serve as regression tests for the program.
The basic references for gibbs2 are:
- A. Otero-de-la-Roza and V. Luaña, Comput. Phys. Commun. 182, 1708-1720 (2011) https://doi.org/10.1016/j.cpc.2011.04.016
- A. Otero-de-la-Roza, D. Abbasi-Pérez, and V. Luaña, Comput. Phys. Commun. 182, 2232-2248 (2011) https://doi.org/10.1016/j.cpc.2011.05.009
Please cite these if you find this program useful. See the outputs and the manual for references pertaining particular keywords.
Gibbs2 is distributed under the GNU/GPL v3 license. The LICENSE file in the root of the distribution contains a copy of the license.