VASP beginners

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VASP has four input files: INCAR, POSCAR, KPOINTS, and POTCAR. To run VASP in a cluster such as tekla2, you will need an additional fifth file containing the instructions to the queue system.

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 These hands-on were created for VASP 4x, so some flags are outdated.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. Please avoid just to run the provided example files without trying to do them by yourself. You will go slower, but you will learn more. Besides, some input files (pseudopotentials, flags in the INCAR file, etc.) are old:

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

Additional tips are available here[7].