XC_GRID

The xc parameters used when calculating the xc on the grid [Edit on GitHub]

Keywords

Keyword descriptions

FINE_GRID_FACTOR

Type: real
Default: 4.00000000E+000
Aliases: FINE_XC_FACTOR
Usage: FINE_GRID_FACTOR 4.0

Description: Factor by which the XC grid cutoff is increased when USE_FINER_GRID is active. This setting has no effect unless USE_FINER_GRID is enabled. The default of 4.0 preserves the historical finer XC grid. Smaller factors can reduce the finer-grid cost, but should be checked together with the regular MGRID cutoff convergence.

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USE_FINER_GRID

Type: logical
Default: F
Lone keyword: T
Usage: use_finer_grid

Description: Uses a finer grid only to calculate the xc

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XC_DERIV

Type: enum
Default: PW
Usage: xc_deriv NN10_SMOOTH

Description: The method used to compute the derivatives

Valid values:

  • PW

  • SPLINE3

  • SPLINE2

  • NN50_SMOOTH

  • NN10_SMOOTH

  • SPLINE2_SMOOTH

  • NN6_SMOOTH

  • SPLINE3_SMOOTH

  • NN4_SMOOTH

  • COLLOCATE

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XC_SMOOTH_RHO

Type: enum
Default: NONE
Usage: xc_smooth_rho nn10

Description: The density smoothing used for the xc calculation

Valid values:

  • NONE

  • NN50

  • NN10

  • SPLINE2

  • NN6

  • SPLINE3

  • NN4

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