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: commensurate
Description: If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids [Edit on GitHub]
CUTOFF
Type: real
Default: 2.80000000E+002 [Ry]
Usage: cutoff 300
Description: 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]. [Edit on GitHub]
MULTIGRID_CUTOFF
Type: real[ ]
Default: [Ry]
Aliases: CUTOFF_LIST
Usage: MULTIGRID_CUTOFF 200.0 100.0
Description: List of cutoff values to set up multigrids manually [Edit on GitHub]
MULTIGRID_SET
Type: logical
Default: F
Usage: MULTIGRID_SET
Description: Activate a manual setting of the multigrids [Edit on GitHub]
NGRIDS
Type: integer
Default: 4
Usage: ngrids 1
Description: Number of multigrid levels. Smooth Gaussian products can be mapped to coarser levels, while sharper products require finer levels. [Edit on GitHub]
PROGRESSION_FACTOR
Type: real
Default: 3.00000000E+000
Usage: progression_factor
Description: Factor used to derive the cutoff of coarser multigrid levels when they are not given explicitly. [Edit on GitHub]
REALSPACE
Type: logical
Default: F
Lone keyword: T
Usage: realspace
Description: If both rho and rho_gspace are needed [Edit on GitHub]
REL_CUTOFF
Type: real
Default: 4.00000000E+001 [Ry]
Aliases: RELATIVE_CUTOFF
Usage: RELATIVE_CUTOFF real
Description: 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. [Edit on GitHub]
SKIP_LOAD_BALANCE_DISTRIBUTED
Type: logical
Default: F
Lone keyword: T
Usage: SKIP_LOAD_BALANCE_DISTRIBUTED
Description: Skips load balancing on distributed multigrids. Memory usage is O(p) so may be used for all but the very largest runs. [Edit on GitHub]