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mml:energies

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

mml/energies.txt · Last modified: 2012-10-24 21:11 by rar