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dyzheng merged 1 commit into from
Jul 24, 2023
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Docs: fix dead links for vdw-d3 #2741

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8 changes: 4 additions & 4 deletions docs/advanced/input_files/input-main.md
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Expand Up @@ -2388,7 +2388,7 @@ These variables are used to control vdW-corrected related parameters.

- **Type**: Real
- **Availability**: `vdw_method` is set to `d2`, `d3_0`, or `d3_bj`
- **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). For DFT-D3, recommended values with different DFT functionals can be found on the [here](https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **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). 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). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **Default**:
- 0.75: if `vdw_method` is set to `d2`
- 1.0: if `vdw_method` is set to `d3_0` or `d3_bj`
Expand All @@ -2397,7 +2397,7 @@ These variables are used to control vdW-corrected related parameters.

- **Type**: Real
- **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
- **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.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **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). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **Default**:
- 0.722: if `vdw_method` is set to `d3_0`
- 0.7875: if `vdw_method` is set to `d3_bj`
Expand All @@ -2406,7 +2406,7 @@ These variables are used to control vdW-corrected related parameters.

- **Type**: Real
- **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
- **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.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **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). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **Default**:
- 1.217: if `vdw_method` is set to `d3_0`
- 0.4289: if `vdw_method` is set to `d3_bj`
Expand All @@ -2415,7 +2415,7 @@ These variables are used to control vdW-corrected related parameters.

- **Type**: Real
- **Availability**: `vdw_method` is set to `d3_0` or `d3_bj`
- **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.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **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). The default value of this parameter in ABACUS is set to be the recommended value for PBE.
- **Default**:
- 1.0: if `vdw_method` is set to `d3_0`
- 4.4407: if `vdw_method` is set to `d3_bj`
Expand Down