nep框架重构 04.predict

2025-12-10 20:35:35 +08:00
parent 12d232cb80
commit 83cfe0c1b7
1 changed files with 2 additions and 2 deletions
--- a/config/param.yaml
+++ b/config/param.yaml
@@ -26,7 +26,7 @@ iterations:
      # Step 2: 筛选
      - name: "01.select"
        method: "distance"
-        params: [0.012, 60, 120]
+        params: [0.012, 90, 120]

      # Step 3: SCF (VASP)
      # 逻辑：cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR
@@ -49,7 +49,7 @@ iterations:

      - name: "01.select"
        method: "distance"
-        params: [0.01, 60, 120]
+        params: [0.01, 60, 90]

      - name: "02.scf"
        executor: "vasp_std"