The CP2K project : input section OUTER_SCF

Section OUTER_SCF

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCF%OUTER_SCF.

parameters controlling the outer SCF loop. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&OUTER_SCF ON
controls the activation of the outer SCF loop
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
TYPE
TYPE DDAPC_CONSTRAINT
Specifies which kind of outer SCF should be employed
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • DDAPC_CONSTRAINT: Enforce a constraint on the DDAPC, requires the corresponding section
  • S2_CONSTRAINT: Enforce a constraint on the S2, requires the corresponding section
  • BECKE_CONSTRAINT: Enforce a constraint on the Becke weight population,requires the corresponding section
  • SCP: Enforce outer loop optimization for SCP, requires the corresponding metod (-DFT or -NDDO)
  • NONE: Do nothing in the outer loop, useful for resetting the inner loop,
OPTIMIZER
OPTIMIZER SD
Method used to bring the outer loop to a stationary point
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • SD: Takes steps in the direction of the gradient, multiplied by step_size
  • DIIS: Uses a Direct Inversion in the Iterative Subspace method
  • NONE: Do nothing, useful only with the none type
  • BISECT: Bisection on the gradient, useful for difficult one dimensional cases
BISECT_TRUST_COUNT
BISECT_TRUST_COUNT 5
Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.
This optional keyword expects an integer. Default value: 10
EPS_SCF
EPS_SCF 1.0E-6
The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.
This optional keyword expects a real. Default value: 1.0000000000000001E-05
DIIS_BUFFER_LENGTH
DIIS_BUFFER_LENGTH 5
Maximum number of DIIS vectors used
This optional keyword expects an integer. Default value: 3
EXTRAPOLATION_ORDER
EXTRAPOLATION_ORDER 5
Number of past states used in the extrapolation of the variables during e.g. MD
This optional keyword expects an integer. Default value: 3
MAX_SCF
MAX_SCF 20
The maximum number of outer loops
This optional keyword expects an integer. Default value: 50
STEP_SIZE
STEP_SIZE -1.0
The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative
This optional keyword expects a real. Default value: 5.0000000000000000E-01


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