• Qunatum Espresso input file can be automatically made by Virtual Nano Lab. Open new project, Builder, Add to stash from database-Si (alpha)-right click to export as QE(.in file).

  • Always keep prefix same in all scf, nscf, dos calculations.

  1. Should we do scf before relaxation?
    • “To converge k-point mesh and ecutwfc, you can do a few dummy scf calculations with approximate lattice parameters (say from experiments). After that you should do a relax calculation with the converged parameters.” - Anshuman Kumar (a few years later he joined IITB as an Assistant Professor, whose both graduate courses I enjoyed immensely).
  • Range of ecutwfc and ecutrho: ecutwfc, ecutrho depend on type of pseudopotentials used (should test). When using ultrasoft pseudopotentials, set ecutrho = 8-12 × ecutwfc !