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 analyzedexchange_correlation (
ExchangeCorrelation
) – The choice of Exchange-Correlation for this calculation. Default: The exchange-correlation of the given pseudopotentialkinetic_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