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Precision of Plane-Wave Pseudopotential Method

At present, we limit the estimation of the numerical precision of plane-wave pseudopotential computations to the following list of parameters, as contained within the data structure for methods.


Wavefunction Cutoff

The user can enter the kinetic energy cutoff of the plane-waves used to represent the electronic wavefunctions.

Charge Density Cutoff

The user can also set the kinetic energy cutoff for the electronic charge density and potential.

Reciprocal Space

k-point Sampling

The k-points in the reciprocal space of the crystal structure need to be sampled, in order to reproduce the electronic structure of the symmetry-irreducible wedge of the Brillouin Zone.

Electronic Occupations and Smearing

We review the importance of introducing an additional smearing factor, applied to the electron occupancies within crystal structures, in this page.

For a more in-depth explanation of the theory cited above, the reader is referred to the general review literature on the plane-wave pseudopotential formulation of Density Functional Theory listed in the corresponding references page.