Description of Input Files

Here, a short introduction is given to the general contents and layouts of the four main input files that are needed for every VASP calculation (depending on the type of the calculation, other files might be needed as well, see below). These are INCAR (containing keywords), POSCAR (containing the atomic coordinates and unit cell geometry of the system), POTCAR´ (containing the PAW potentials for the description of atomic cores) and KPOINTS` (containing the setup for the integration of recriprocal space). The given files are for an example single point of calculation of a liquid metal surface system with an ethylene molecule adsorbed at the surface, their general structure can however be translated to most other systems.