diff --git a/config/param.yaml b/config/param.yaml index 4f73e95..d89c207 100644 --- a/config/param.yaml +++ b/config/param.yaml @@ -4,7 +4,7 @@ project: "LGPS" # 1. 初始文件定义 (对应 data/ 目录) files: - poscar: "LGPS.vasp" + poscar: "POSCAR" potcar: "POTCAR" initial_pot: "nep89.txt" # 第一轮 MD 用的势函数 label: "Li Ge P S" @@ -25,8 +25,8 @@ iterations: # Step 2: 筛选 - name: "01.select" - method: "distance" - params: [0.012, 90, 120] + method: "random" + params: [90, 120] # Step 3: SCF (VASP) # 逻辑:cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR