Table of Contents

Materials Modeling Laboratory, Relaxation, Zero Temperature Formation Energies

… Pros/cons with doing this in various codes. Relaxation vs. unrelaxed experimental structure calculations …

VASP

  1. Setup POSCAR file (link to example)
  2. Setup INCAR file (link to example).
    • Tag: NSW=0 vs. NSW=(large number) selects whether to relax or not.
  3. Read off result

EMTO