The directories examples, examples_qe, inputs,
pseudo_tests, space_groups and tools_inputs
contain a set of examples that can be studied in order to learn how to
use the THERMO_PW package. The examples directory contains inputs
that run quickly but do not give converged results. These examples can
to see how the THERMO_PW code works in the different cases. The
reference directory of each example contains all the output
files produced by the run. A one-to-one comparison with the output
produced by running the example script is however not possible due to the
asynchronous nature of the runs. Only the plotted physical quantities
should be the same.
The directory examples_qe is used by developers. It contains examples mostly imported from QUANTUM ESPRESSO that are used to check that QUANTUM ESPRESSO functionalities are not spoiled by thermo_pw.
The directory inputs contains a set of realistic inputs and reasonably converged results. Not all output files are reported in the reference directory of each run. The inputs examples are divided according to the structure type and many material properties are calculated for each structure. This directory can be seen as a gallery of the results that can be obtained by the THERMO_PW code, or as a source of information for the construction of a particular input geometry.
The directory pseudo_test contains a set of inputs that can be used to test a pseudopotential library. It illustrates how to use THERMO_PW for high-through-put calculations.
The directory space_groups contains a collection of structures ordered by the space group number. They are used to test the space groups routines. These inputs are also examples for the keyword space_group and for the use of Wyckoff positions to give the atomic coordinates in the pw.x input. You can also use these structures for your calculations, but note that the cut-off energies and the k-point meshes are not converged.
The directory tools_inputs give some examples of the inputs of the auxiliary tools programs.