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nep框架重构 01.select修复

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koko
2025-12-11 16:16:27 +08:00
parent c1de59a7f2
commit 908bb67d6e
1 changed files with 3 additions and 3 deletions
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6
config/param.yaml
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@@ -4,7 +4,7 @@ project: "LGPS"
# 1. 初始文件定义 (对应 data/ 目录) # 1. 初始文件定义 (对应 data/ 目录)
files: files:
poscar: "LGPS.vasp" poscar: "POSCAR"
potcar: "POTCAR" potcar: "POTCAR"
initial_pot: "nep89.txt" # 第一轮 MD 用的势函数 initial_pot: "nep89.txt" # 第一轮 MD 用的势函数
label: "Li Ge P S" label: "Li Ge P S"
@@ -25,8 +25,8 @@ iterations:
# Step 2: 筛选 # Step 2: 筛选
- name: "01.select" - name: "01.select"
method: "distance" method: "random"
params: [0.012, 90, 120] params: [90, 120]
# Step 3: SCF (VASP) # Step 3: SCF (VASP)
# 逻辑：cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR # 逻辑：cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR