MGRID

Controls the multigrid used by GPW/GAPW to represent densities, potentials, and Gaussian products on real-space grids. [Edit on GitHub]

Keywords

COMMENSURATE
CUTOFF
MULTIGRID_CUTOFF
MULTIGRID_SET
NGRIDS
PROGRESSION_FACTOR
REALSPACE
REL_CUTOFF
SKIP_LOAD_BALANCE_DISTRIBUTED

Keyword descriptions

COMMENSURATE: logical = F 

Lone keyword: T

Usage: commensurate

If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids [Edit on GitHub]

CUTOFF: real = 2.80000000E+002 [Ry]

Usage: cutoff 300

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: real[ ] = [Ry]

Aliases: CUTOFF_LIST

Usage: MULTIGRID_CUTOFF 200.0 100.0

List of cutoff values to set up multigrids manually [Edit on GitHub]

MULTIGRID_SET: logical = F 

Usage: MULTIGRID_SET

Activate a manual setting of the multigrids [Edit on GitHub]

NGRIDS: integer = 4 

Usage: ngrids 1

Number of multigrid levels. Smooth Gaussian products can be mapped to coarser levels, while sharper products require finer levels. [Edit on GitHub]

PROGRESSION_FACTOR: real = 3.00000000E+000 

Usage: progression_factor

Factor used to derive the cutoff of coarser multigrid levels when they are not given explicitly. [Edit on GitHub]

REALSPACE: logical = F 

Lone keyword: T

Usage: realspace

If both rho and rho_gspace are needed [Edit on GitHub]

REL_CUTOFF: real = 4.00000000E+001 [Ry]

Aliases: RELATIVE_CUTOFF

Usage: RELATIVE_CUTOFF real

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: logical = F 

Lone keyword: T

Usage: SKIP_LOAD_BALANCE_DISTRIBUTED

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]