| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
QS /
DFTB /
PARAMETERCOORDINATION_CUTOFF {Real} |
|
| Define cutoff for coordination number calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
D2_EXP_PRE {Real} |
|
| Exp prefactor for damping for the D2 dispersion method, | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+000 |
D2_SCALING {Real} |
|
| Scaling parameter for the D2 dispersion method, | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
D3BJ_SCALING {Real} {Real} {Real} {Real} |
|
| Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method, | |
| This keyword cannot be repeated and it expects precisely 4 reals. | |
Default values:
0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 |
D3_SCALING {Real} {Real} {Real} |
|
| Scaling parameters (s6,sr6,s8) for the D3 dispersion method, | |
| This keyword cannot be repeated and it expects precisely 3 reals. | |
Default values:
0.00000000E+000 0.00000000E+000 0.00000000E+000 |
DISPERSION_PARAMETER_FILE {Word} |
|
| Specify file that contains the atomic dispersion parameters for the D3 method | |
| This keyword cannot be repeated and it expects precisely one word. |
DISPERSION_RADIUS {Real} |
|
| Define radius of dispersion interaction | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.50000000E+001 |
DISPERSION_TYPE {Keyword} |
|
| Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
UFF |
|
List of valid keywords:
|
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. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E+000 |
PARAM_FILE_NAME {Word} |
|
| Specify file that contains the names of Slater-Koster tables: A plain text file, each line has the format "ATOM1 ATOM2 filename.spl". | |
| This keyword cannot be repeated and it expects precisely one word. |
PARAM_FILE_PATH {Word} |
|
| Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME. | |
| This keyword cannot be repeated and it expects precisely one word. | |
Default value:
./ |
SK_FILE {Word} {Word} {Word} |
|
| Define parameter file for atom pair | |
| This keyword can be repeated and it expects precisely 3 words. |
UFF_FORCE_FIELD {Word} |
|
| 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. | |
| This keyword cannot be repeated and it expects precisely one word. |
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