DFT exercises with MedeA-VASP

DFT exercises with MedeA-VASP We often encounter with runs that require a series of stages, such as calculations for band structure and DOS with hybrid functionals, phonon spectrum and related thermodynamic properties, minimum energy path and barrier energy, interface properties between two phases, ab initio MD, and so on. We also have to add dispersion (van der Waals) effect, +U considerations, Bader analysis, and many more, if the system requires it. In addition, their postprocessing based on the calculated data is an important step in computational works. All the above examples are quite timeconsuming jobs and, in fact, are out of the range of this introductory book.