From bbbdb72b3f51d0b33076b0bf2a8bf9d0073b79e7 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Fri, 21 Jul 2023 13:46:42 +0800 Subject: [PATCH] Docs: fix dead links for vdw-d3 fix #2711 --- docs/advanced/input_files/input-main.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index e924388e278..d81f82abcc7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -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` @@ -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` @@ -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` @@ -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`