• Test Cases and Examples

    Some test cases that can also serve as templates are provided together with gibbs2. They can be found in the tests/ directory. The tests/dat subdirectory contains the datasets, calculated using Quantum ESPRESSO. The data are:

    • al_lda, al_pbe: fcc aluminium using the named xc functionals, 43 volume points.

    • c_lda, c_pbe: diamond, 31 volume points.

    • mgo_lda, mgo_pbe: MgO, B1 phase, 174 volume points.

    • mgob2_lda, mgob2_pbe: MgO, B2 phase, 174 volume points.

    The test cases are:

    • 01_simple.ing: a simple example.

    • 02_fits.ing: comparison of energy fit expressions.

    • 03_tmodels.ing: different temperature models.

    • 04_eec.ing: empirical corrections of the energy.

    • 05_elec.ing: electronic contribution to the free energy.

    • 06_phases.ing: MgO phase transition.

    To run them, simply go into the corresponding directory and do:

    gibbs2 xx.ing xx.out

    Updated: