| ~/examples/argon | Minimum required input example |
| ~/examples/PDOS | Calculation of phonon density of states. In this example we add the following lines to the minimum input script: kpoints 35 35 35 1 phonons_only T pdos 0 15 300 10 The first one specifies homogeneous coverage of the Brillouin Zone for the accurate PDOS calculations (refinement along z-axis of 1) and use very dense k-point mesh. 35x35x35 is probably an overkill, but these calculations are cheap and final PDOS is nice and smooth. Second line requests phonon calculations only, as we are interested in PDOS only. Third line re-adjust the energy range for the PDOS calculations: default range is 0-30 THz, and in this system highest frequency is around ~12 THZ, so there is no reason to sample these higher frequencies. This input should produce 3 output files: pdos.dat , group_vel.dat and freq.dat , with the first one containing the required phonon density of states. |
| ~/examples/AbInitio | Example of the ab initio calculations through VASP (Ar) |
| ~/examples/LAMMPS | Example of the interface to LAMMPS (MgO) |
| ~/examples/UO2 | Example of the ionic system calculation (UO 2 ) |
| ~/examples/QHA | Example of the Quasi-Harmonic Approximation calculation (UO 2 ) |
| ~/examples/Optimization | Example of the structural optimization (UO 2 ) |