Section SCPTB

• Parameters needed to set up the SCPTB methods

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / SCPTB

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • COORDINATION_CUTOFF
  • D3_SCALING
  • DISPERSION
  • DISPERSION_PARAMETER_FILE
  • DISPERSION_RADIUS
  • DO_EWALD
  • DO_SCC
  • DO_SCP
  • PAIR_CUTOFF
  • PARAMETER_FILE_NAME
  • STO_NG

• Keyword descriptions

  COORDINATION_CUTOFF
  	COORDINATION_CUTOFF
  	Define cutoff for coordination number calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  D3_SCALING
  	D3_SCALING 1.0 1.0 1.0
  	Scaling parameters (s6,sr6,s8) for the D3 dispersion method,
  	This optional keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 1.00000000E+00 1.00000000E+00 1.00000000E+00

  DISPERSION
  	DISPERSION
  	Use dispersion correction
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DISPERSION_PARAMETER_FILE
  	DISPERSION_PARAMETER_FILE FILENAME
  	Specify file that contains the atomic dispersion parameters
  	This optional keyword cannot be repeated and it expects precisely one word.

  DISPERSION_RADIUS
  	DISPERSION_RADIUS
  	Define radius of dispersion interaction
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E+01

  DO_EWALD
  	DO_EWALD
  	Use Ewald type method instead of direct sum for Coulomb interaction
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DO_SCC
  	DO_SCC
  	Use self consistent charge method. Can be used together with DO_SCP to get TB method
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_SCP
  	DO_SCP
  	Use SCP method. Can be used to switch off SCP to get a SCC-DFTB method
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  PAIR_CUTOFF
  	PAIR_CUTOFF
  	Define cutoff for pair potential calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-08

  PARAMETER_FILE_NAME
  	PARAMETER_FILE_NAME FILENAME
  	Specify file that contains the atomic parameters
  	This optional keyword cannot be repeated and it expects precisely one word.

  STO_NG
  	STO_NG
  	Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6