EstimatePseudoPotentialMeshCutoff

EstimatePseudoPotentialMeshCutoff(pseudopotential, exchange_correlation=None, kinetic_energy_tolerance=None)

Function for estimating the mesh cutoff required for a pseudopotential

Parameters:
  • pseudopotential (NormConservingPseudoPotential) – The pseudopotential to be analyzed
  • exchange_correlation (ExchangeCorrelation) – The choice of Exchange-Correlation for this calculation.
    Default: The exchange-correlation of the given pseudopotential
  • kinetic_energy_tolerance (PhysicalQuantity of type energy) – Specify how much the kinetic energy may change for the calculated cutoff. This energy must be positive.
    Default: 0.0015 * Hartree
Returns:

Estimated mesh cutoff for various pseudopotential quantities. The keys in this dictionary are strings and all values are PhysicalQuantity objects of type energy.

Return type:

dict