VASP beginners

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Hands-on exercises

VASP has four input files: INCAR, POSCAR, KPOINTS, and POTCAR. To learn to prepare the inputs and understand the outputs, VASP newcomers should solve 4 hands-on sessions:[1]. These hands-on were created for VASP 4x, so some flags are outdated. Try to generate all the input files by yourself and then running them; avoid just to running the example files provided herein. You will go slower, but you will learn more:

• Hands-on Session 1: theory[2];
• Hands-on Session 2: theory[3];
• Hands-on Session 3: theory[4];
• Hands-on Session 4: theory[5].

Please mind:

• The energy cutoff is specified with ENCUT, not ENMAX or EMAX.
• The energy cutoff should be set in all INCAR files, and it should be consistent along all calculations for a given project. Use 500 for the hands-on.
• The comments in the INCAR file should be introduced with #, not !
• Use ISMEAR=1 (conductors only) or 0 (conductors&isolators). Avoid ISMEAR=2.
• The density functional should always be included in the INCAR file. Start with PBE (GGA = PE).
• The POSCAR file (VASP 5 and higher) lists the elements on line #6.

For a more detailed understanding please refer to VASP manual: [6].

In addition, here[7] you can find useful tips regarding the exercises.