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: real = 1.00000000E-006

Usage: COORDINATION_CUTOFF

Define cutoff for coordination number calculation [Edit on GitHub]

D2_EXP_PRE: real = 2.00000000E+000

Usage: EXP_PRE 2.0

Exp prefactor for damping for the D2 dispersion method, [Edit on GitHub]

D2_SCALING: real = 1.00000000E+000

Usage: D2_SCALING 1.0

Scaling parameter for the D2 dispersion method, [Edit on GitHub]

D3BJ_SCALING: real[4] = 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: D3BJ_SCALING 1.0 1.0 1.0 1.0

Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method, [Edit on GitHub]

D3_SCALING: real[3] = 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: D3_SCALING 1.0 1.0 1.0

Scaling parameters (s6,sr6,s8) for the D3 dispersion method, [Edit on GitHub]

DISPERSION_PARAMETER_FILE: string

Usage: DISPERSION_PARAMETER_FILE filename

Specify file that contains the atomic dispersion parameters for the D3 method [Edit on GitHub]

DISPERSION_RADIUS: real = 1.50000000E+001

Usage: DISPERSION_RADIUS

Define radius of dispersion interaction [Edit on GitHub]

DISPERSION_TYPE: enum = UFF

Usage: DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)

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.

Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section. [Edit on GitHub]

HB_SR_PARAM: real = 4.00000000E+000

Usage: HB_SR_PARAM {real}

Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. Specify the exponent used in the exponential. [Edit on GitHub]

PARAM_FILE_NAME: string

Usage: PARAM_FILE_NAME filename

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

PARAM_FILE_PATH: string = ./

Usage: PARAM_FILE_PATH pathname

Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME. [Edit on GitHub]

SK_FILE: string[3]

Keyword can be repeated.

Usage: SK_FILE a1 a2 filename

Define parameter file for atom pair [Edit on GitHub]

UFF_FORCE_FIELD: string

Usage: UFF_FORCE_FIELD filename

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. [Edit on GitHub]