Section XC_GRID

• The xc parameters used when calculating the xc on the grid

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_GRID

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • USE_FINER_GRID
  • XC_DERIV
  • XC_SMOOTH_RHO

• Keyword descriptions

  USE_FINER_GRID
  	USE_FINER_GRID
  	Uses a finer grid only to calculate the xc
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  XC_DERIV
  	XC_DERIV NN10_SMOOTH
  	The method used to compute the derivatives
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PW
  	List of valid keywords: COLLOCATE Without description, yet. NN10_SMOOTH Without description, yet. NN4_SMOOTH Without description, yet. NN50_SMOOTH Without description, yet. NN6_SMOOTH Without description, yet. PW Without description, yet. SPLINE2 Without description, yet. SPLINE2_SMOOTH Without description, yet. SPLINE3 Without description, yet. SPLINE3_SMOOTH Without description, yet.

  XC_SMOOTH_RHO
  	XC_SMOOTH_RHO NN10
  	The density smoothing used for the xc calculation
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: NN10 Without description, yet. NN4 Without description, yet. NN50 Without description, yet. NN6 Without description, yet. NONE Without description, yet. SPLINE2 Without description, yet. SPLINE3 Without description, yet.