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