Precision of Plane-Wave Pseudopotential Method¶
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.
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.