This is a standard single-point multigrid PBE calculation without
focusing or additional refinement. The mg-manual calculation offers the
most control of parameters to the user. Several of these calculations
can be strung together to perform focusing calculations by judicious
choice of the bcfl flag; however, the setup of the focusing is not automated as it is in mg-auto and mg-para calculations and therefore this command should primarily be used by more experienced users.
The keywords for this command are all required unless otherwise noted: |