From 908bb67d6e0ade7dc441e56119d5131781a83e83 Mon Sep 17 00:00:00 2001
From: koko <1429659362@qq.com>
Date: Thu, 11 Dec 2025 16:16:27 +0800
Subject: [PATCH] =?UTF-8?q?nep=E6=A1=86=E6=9E=B6=E9=87=8D=E6=9E=84=2001.se?=
 =?UTF-8?q?lect=E4=BF=AE=E5=A4=8D?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 config/param.yaml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

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