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Additional parameters that should be parsed

Espen edited this page Jun 11, 2020 · 4 revisions

General:

  • HDF5 parser

DFT:

  • NG(X,Y,Z) and NG(X,Y,Z)F, needed for instance to create more accurate all-electron densities, tuning convergence/accuracy, equation of states etc.
  • Mixing parameters, i.e. AMIX, BMIX etc. if we want to make a workchain to tune those before starting a longer run. Will be important when we for instance start to do MLFF or long MD runs.
  • Maybe also ENCUT, ENCUTGW etc. to get that stored in case we run with a default (we can deduce it from the POTCAR, but if VASP or the way this is calculated is changed, it might be better to just use ENCUT)
  • Extract additional energy entries, not just energy_no_entropy.

Hybrids:

  • dielectrics

MBPT:

  • dielectrics
  • all types of corrections (should we correct the parameters itself, e.g. the energies and just store that as a new parameter?)