MGRID

multigrid information [Edit on GitHub]

Subsections

Keywords

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

Mentions: ⭐How to Converge the CUTOFF and REL_CUTOFF

The cutoff of the finest grid level. 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

Mentions: ⭐How to Converge the CUTOFF and REL_CUTOFF

The number of multigrids to use [Edit on GitHub]

PROGRESSION_FACTOR: real = 3.00000000E+000

Usage: progression_factor

Mentions: ⭐How to Converge the CUTOFF and REL_CUTOFF

Factor used to find the cutoff of the multigrids that where 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

Mentions: ⭐How to Converge the CUTOFF and REL_CUTOFF

Determines the grid at which a Gaussian is mapped, giving the cutoff used for a gaussian with alpha=1. A value 50+-10Ry might be required for highly accurate results, Or for simulations with a variable cell. Versions prior to 2.3 used a default of 30Ry. [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]