diff --git a/config/param.yaml b/config/param.yaml index 0b2e433..cd9e86f 100644 --- a/config/param.yaml +++ b/config/param.yaml @@ -1,10 +1,10 @@ # param.yaml -project: "LiYCl_Auto" +project: "LGPS" # 1. 初始文件定义 (对应 data/ 目录) files: - poscar: "LiYCl.vasp" + poscar: "LGPS.vasp" potcar: "POTCAR" initial_pot: "nep89.txt" # 第一轮 MD 用的势函数