diff --git a/config/param.yaml b/config/param.yaml index 7c1f5f0..4f73e95 100644 --- 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"