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_pbe: fcc aluminium using the named xc functionals, 43 volume points.
c_pbe: diamond, 31 volume points.
mgo_pbe: MgO, B1 phase, 174 volume points.
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