MGRID
Controls the multigrid used by GPW/GAPW to represent densities, potentials, and Gaussian products on real-space grids. [Edit on GitHub]
Keywords
Keyword descriptions
- COMMENSURATE
Type: logical
Default: F
Lone keyword: T
Usage: commensurateDescription: If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids
- CUTOFF
Type: real
Default: 2.80000000E+002 [Ry]
Usage: cutoff 300Description: Plane-wave cutoff of the finest real-space grid level. Increasing this value improves the grid representation, but it is not a substitute for converging the Gaussian basis set. Default value for SE or DFTB calculation is 1.0 [Ry].
- MULTIGRID_CUTOFF
Type: real[ ]
Default: [Ry]
Aliases: CUTOFF_LIST
Usage: MULTIGRID_CUTOFF 200.0 100.0Description: List of cutoff values to set up multigrids manually
- MULTIGRID_SET
Type: logical
Default: F
Usage: MULTIGRID_SETDescription: Activate a manual setting of the multigrids
- NGRIDS
Type: integer
Default: 4
Usage: ngrids 1Description: Number of multigrid levels. Smooth Gaussian products can be mapped to coarser levels, while sharper products require finer levels.
- PROGRESSION_FACTOR
Type: real
Default: 3.00000000E+000
Usage: progression_factorDescription: Factor used to derive the cutoff of coarser multigrid levels when they are not given explicitly.
- REALSPACE
Type: logical
Default: F
Lone keyword: T
Usage: realspaceDescription: If both rho and rho_gspace are needed
- REL_CUTOFF
Type: real
Default: 4.00000000E+001 [Ry]
Aliases: RELATIVE_CUTOFF
Usage: RELATIVE_CUTOFF realDescription: Controls to which multigrid level a Gaussian product is mapped. It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values keep more Gaussian products on finer grids and can be important for accurate energies, forces, stress tensors, and variable-cell simulations.
- SKIP_LOAD_BALANCE_DISTRIBUTED
Type: logical
Default: F
Lone keyword: T
Usage: SKIP_LOAD_BALANCE_DISTRIBUTEDDescription: Skips load balancing on distributed multigrids. Memory usage is O(p) so may be used for all but the very largest runs.