NON_LOCAL

Section can be repeated.

Information on the non local part of dispersion functionals. Correct functionals require a corresponding setting of XC_FUNCTIONAL. [Edit on GitHub]

Keywords

CUTOFF
KERNEL_FILE_NAME
PARAMETERS
SCALE
TYPE
VERBOSE_OUTPUT

Keyword descriptions

CUTOFF: real = -2.00000000E+000 [Ry]

Usage: CUTOFF 300

The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry]. [Edit on GitHub]

KERNEL_FILE_NAME: string = vdW_kernel_table.dat 

Usage: KERNEL_FILE_NAME

Name of the kernel data file, may include a path. vdW_kernel_table.dat is for DRSLL and LMKLL and rVV10_kernel_table.dat is for rVV10. [Edit on GitHub]

PARAMETERS: real[2] = 6.30000000E+000 9.30000000E-003 

Usage: PARAMETERS 6.3 0.0093

Parameters b and C of the rVV10 functional [Edit on GitHub]

SCALE: real = 1.00000000E+000 

Usage: SCALE 1.0

Scales the energy contribution of the rVV10 functional [Edit on GitHub]

TYPE: enum = DRSLL 

Usage: TYPE DRSLL

Valid values:

DRSLL Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional
LMKLL Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional
RVV10 Revised Vydrov-van Voorhis nonlocal van der Waals density functional

References: Tran2013

Type of functional (the corresponding kernel data file should be selected). Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10. [Edit on GitHub]

VERBOSE_OUTPUT: logical = F 

Lone keyword: T

Usage: VERBOSE_OUTPUT

Extensive output for non local functionals [Edit on GitHub]