soft:vasp
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 errors
Tools for VASP
soft/vasp.txt · Last modified: 2025/04/14 16:03 by admin