- Is it possible to mention all the four files (POSCAR, INCAR, KPOINTS, and POTCAR) in the same file?
- How to decide single point energy calculation or geometry optimization?
- How to decide spin-polarization and unpolarized calculations?
- There are many Pseudopotentials given. Which one I should use for a particular calculation?
- There are many Pseudopoentials for single atom (for example, Oxygen). Which one should I use?
- What are the main differences between VASP 4.*, 5.2.* and 5.4.* versions of the code?
- Where to see to know "for which atom/molecule/crystal this POTCAR file belogs"?
Monday, 1 October 2018
List of question that arise for a beginner of VASP code user
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