Table of Contents
Useful scripts
VASP (Vienna Ab initio Simulation Package)
Our tutorials
Magmoms, Chg splitting https://docs.google.com/document/d/1-2AZ5L3zIKW9Mfw0ExHKuQ_zgvis7oHwpSISDuh2XJE/edit#heading=h.v3v1j9pqbggb
Wisdom
I include here some accumulated VASP wisdom. Many of these tips are rules-of-thumb, so consider investigating them for your particular system of interest.
Regarding the Fermi level read here https://www.researchgate.net/post/How_does_VASP_define_the_energy_0_in_the_DOSCAR
Speed
for NaCoO2, 256 atoms, 1408 electrons, one electronic iteration takes 4.5 minutes on 16 cores on Magnus
Most common warnings
1. Please note that setting `LREAL = .TRUE.` activates the real-space projection scheme for non-local PAW projectors. VASP may issue a warning indicating that the projectors in the `POTCAR` have not been explicitly optimized for real-space usage at the chosen `ENCUT`. While this option can significantly speed up calculations, it introduces an additional approximation that may reduce the accuracy of energies and forces. Therefore, it should be used with caution. If you are unsure, `LREAL = Auto` or preferably `LREAL = .FALSE.` is recommended for reliable results.