From 83cfe0c1b7d48efc92807959a1ed42c01d3047f1 Mon Sep 17 00:00:00 2001 From: koko <1429659362@qq.com> Date: Wed, 10 Dec 2025 20:35:35 +0800 Subject: [PATCH] =?UTF-8?q?nep=E6=A1=86=E6=9E=B6=E9=87=8D=E6=9E=84=2004.pr?= =?UTF-8?q?edict?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- config/param.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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"