You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: docs/advanced/input_files/input-main.md
+4-4Lines changed: 4 additions & 4 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -2921,27 +2921,27 @@ These variables are used to control vdW-corrected related parameters.
2921
2921
2922
2922
-**Type**: Real
2923
2923
-**Availability**: `vdw_method` is set to `d2`, `d3_0`, or `d3_bj`
2924
-
-**Description**: This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the [here](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2924
+
-**Description**: This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the [here](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2925
2925
-**Default**:
2926
2926
- 0.75: if `vdw_method` is set to `d2`
2927
2927
2928
2928
### vdw_s8
2929
2929
2930
2930
-**Type**: Real
2931
2931
-**Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
2932
-
-**Description**: This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2932
+
-**Description**: This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2933
2933
2934
2934
### vdw_a1
2935
2935
2936
2936
-**Type**: Real
2937
2937
-**Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
2938
-
-**Description**: This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2938
+
-**Description**: This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2939
2939
2940
2940
### vdw_a2
2941
2941
2942
2942
-**Type**: Real
2943
2943
-**Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
2944
-
-**Description**: This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
2944
+
-**Description**: This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the [webpage](https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml). If not set, will search in ABACUS built-in dataset based on the `dft_functional` keywords. User set value will overwrite the searched value.
0 commit comments