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nep框架重构 04.predict

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koko
2025-12-10 20:35:35 +08:00
parent 12d232cb80
commit 83cfe0c1b7
1 changed files with 2 additions and 2 deletions
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4
config/param.yaml
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@@ -26,7 +26,7 @@ iterations:
# Step 2: 筛选 # Step 2: 筛选
- name: "01.select" - name: "01.select"
method: "distance" method: "distance"
params: [0.012, 60, 120] params: [0.012, 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
@@ -49,7 +49,7 @@ iterations:
- name: "01.select" - name: "01.select"
method: "distance" method: "distance"
params: [0.01, 60, 120] params: [0.01, 60, 90]
- name: "02.scf" - name: "02.scf"
executor: "vasp_std" executor: "vasp_std"