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

Type: real
Default: -2.00000000E+000 [Ry]
Usage: CUTOFF 300

Description: The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].

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KERNEL_FILE_NAME

Type: string
Default: vdW_kernel_table.dat
Usage: KERNEL_FILE_NAME

Description: 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.

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PARAMETERS

Type: real[2]
Default: 6.30000000E+000 9.30000000E-003
Usage: PARAMETERS 6.3 0.0093

Description: Parameters b and C of the rVV10 functional

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SCALE

Type: real
Default: 1.00000000E+000
Usage: SCALE 1.0

Description: Scales the energy contribution of the rVV10 functional

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TYPE

Type: enum
Default: DRSLL
Usage: TYPE DRSLL

Description: Type of functional (the corresponding kernel data file should be selected). Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.

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

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VERBOSE_OUTPUT

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

Description: Extensive output for non local functionals

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