PARAMETER

Information on where to find DFTB parameters [Edit on GitHub]

Keywords

COORDINATION_CUTOFF
D2_EXP_PRE
D2_SCALING
D3BJ_SCALING
D3_SCALING
DISPERSION_PARAMETER_FILE
DISPERSION_RADIUS
DISPERSION_TYPE
HB_SR_PARAM
PARAM_FILE_NAME
PARAM_FILE_PATH
SK_FILE
UFF_FORCE_FIELD

Keyword descriptions

COORDINATION_CUTOFF

Type: real
Default: 1.00000000E-006
Usage: COORDINATION_CUTOFF

Description: Define cutoff for coordination number calculation

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D2_EXP_PRE

Type: real
Default: 2.00000000E+000
Usage: D2_EXP_PRE 2.0

Description: Exp prefactor for damping for the D2 dispersion method,

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D2_SCALING

Type: real
Default: 1.00000000E+000
Usage: D2_SCALING 1.0

Description: Scaling parameter for the D2 dispersion method,

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D3BJ_SCALING

Type: real[4]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: D3BJ_SCALING 1.0 1.0 1.0 1.0

Description: Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,

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D3_SCALING

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: D3_SCALING 1.0 1.0 1.0

Description: Scaling parameters (s6,sr6,s8) for the D3 dispersion method,

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DISPERSION_PARAMETER_FILE

Type: string
Usage: DISPERSION_PARAMETER_FILE filename

Description: Specify file that contains the atomic dispersion parameters for the D3 method

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DISPERSION_RADIUS

Type: real
Default: 1.50000000E+001
Usage: DISPERSION_RADIUS

Description: Define radius of dispersion interaction

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DISPERSION_TYPE

Type: enum
Default: UFF
Usage: DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)

Description: Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section.

Valid values:

UFF Uses the UFF force field for a pair potential dispersion correction.
D3 Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.
D3(BJ) Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.
D2 Uses the Grimme D2 method for pair potential dispersion correction.

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HB_SR_PARAM

Type: real
Default: 4.00000000E+000
Usage: HB_SR_PARAM {real}

Description: Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.

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PARAM_FILE_NAME

Type: string
Usage: PARAM_FILE_NAME filename

Description: Specify file that contains the names of Slater-Koster tables: A plain text file, each line has the format “ATOM1 ATOM2 filename.spl”.

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PARAM_FILE_PATH

Type: string
Default: ./
Usage: PARAM_FILE_PATH pathname

Description: Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME.

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SK_FILE

Type: string[3]
Repeatable: yes
Usage: SK_FILE a1 a2 filename

Description: Define parameter file for atom pair

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UFF_FORCE_FIELD

Type: string
Usage: UFF_FORCE_FIELD filename

Description: Name of file with UFF parameters that will be used for the dispersion correction. Needs to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation Fault.

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