Section OPTIMIZE_BAND

• Specify the optimization method for the band

• Section path: CP2K_INPUT / MOTION / BAND / OPTIMIZE_BAND

• This section can be repeated.

• Subsections

  • DIIS
  • MD

• Keywords

  • OPTIMIZE_END_POINTS
  • OPT_TYPE

• Keyword descriptions

  OPTIMIZE_END_POINTS
  	OPTIMIZE_END_POINTS {Logical}
  	Performs also an optimization of the end points of the band.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OPT_TYPE
  	OPT_TYPE {Keyword}
  	Specifies the type optimizer used for the band
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DIIS
  	List of valid keywords: DIIS Coupled Steepest Descent / DIIS MD Molecular Dynamics based Optimizer