nep框架重构 01.select修复

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