Section MGRID

• multigrid information

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / MGRID

• This section cannot be repeated and can be optional.

• Subsections

  • INTERPOLATOR
  • RS_GRID

• Keywords

  • COMMENSURATE
  • CUTOFF
  • MULTIGRID_CUTOFF
  • MULTIGRID_SET
  • NGRIDS
  • PROGRESSION_FACTOR
  • REALSPACE
  • REL_CUTOFF
  • SKIP_LOAD_BALANCE_DISTRIBUTED

• Keyword descriptions

  COMMENSURATE
  	COMMENSURATE
  	If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CUTOFF
  	CUTOFF 300
  	The cutoff of the finest grid level. Default value for SE or DFTB calculation is 1.0 [Ry].
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.80000000E+02
  	Default unit: [Ry]

  MULTIGRID_CUTOFF
  	MULTIGRID_CUTOFF 200.0 100.0
  	List of cutoff values to set up multigrids manually
  	This optional keyword cannot be repeated and it expects a list of reals.
  	Alias names for this keyword: CUTOFF_LIST

  MULTIGRID_SET
  	MULTIGRID_SET
  	Activate a manual setting of the multigrids
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  NGRIDS
  	NGRIDS 1
  	The number of multigrids to use
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4

  PROGRESSION_FACTOR
  	PROGRESSION_FACTOR <INTEGER>
  	Factor used to find the cutoff of the multigrids that where not given explicitly
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00

  REALSPACE
  	REALSPACE
  	If both rho and rho_gspace are needed
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  REL_CUTOFF
  	RELATIVE_CUTOFF REAL
  	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.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+01
  	Default unit: [Ry]
  	Alias names for this keyword: RELATIVE_CUTOFF

  SKIP_LOAD_BALANCE_DISTRIBUTED
  	SKIP_LOAD_BALANCE_DISTRIBUTED
  	Skip load balancing on distributed multigrids, which might be memory intensive.If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.