From cbaab7fd54f01e0a286cc9e04ea0308edc6e23b7 Mon Sep 17 00:00:00 2001 From: Fei Yang <2501213217@stu.pku.edu.cn> Date: Fri, 14 Nov 2025 17:52:10 +0800 Subject: [PATCH 1/2] modify the description of the BFGS parameter --- docs/advanced/input_files/input-main.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 37ef773c90..45f1ff92d7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1594,14 +1594,14 @@ These variables are used to control the geometry relaxation. ### relax_bfgs_rmax - **Type**: Real -- **Description**: For geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax` +- **Description**: For geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax`. The difference between POTIM(from VASP) and relax_bfgs_rmax is that POTIM uniformly scales the step size of each iteration to the value of POTIM, whereas relax_bfgs_rmax only caps the step size when it exceeds relax_bfgs_rmax. - **Unit**: Bohr - **Default**: 0.8 ### relax_bfgs_rmin - **Type**: Real -- **Description**: For geometry optimization. It indicates the minimal movement of all the atoms. When the movement of all the atoms is smaller than relax_bfgs_rmin Bohr, and the force convergence is still not achieved, the calculation will break down. +- **Description**: In old bfgs algorithm, it indicates the minimal movement of all the atoms. When the movement of all the atoms is smaller than relax_bfgs_rmin Bohr, and the force convergence is still not achieved, the calculation will break down. In the current default bfgs algorithm, this parameter is not used. - **Default**: 1e-5 - **Unit**: Bohr From 71b974fa69c89207878e8c7f4c965b1f1026a62b Mon Sep 17 00:00:00 2001 From: Fei Yang <2501213217@stu.pku.edu.cn> Date: Wed, 19 Nov 2025 16:44:51 +0800 Subject: [PATCH 2/2] modify the description of the BFGS parameter --- docs/advanced/input_files/input-main.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 45f1ff92d7..512c9bb524 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1594,7 +1594,7 @@ These variables are used to control the geometry relaxation. ### relax_bfgs_rmax - **Type**: Real -- **Description**: For geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax`. The difference between POTIM(from VASP) and relax_bfgs_rmax is that POTIM uniformly scales the step size of each iteration to the value of POTIM, whereas relax_bfgs_rmax only caps the step size when it exceeds relax_bfgs_rmax. +- **Description**: For geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax`. - **Unit**: Bohr - **Default**: 0.8