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39 changes: 22 additions & 17 deletions README.md
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Expand Up @@ -94,22 +94,24 @@ ABACUS 网站访问：
## 2.7 后处理

1. [ABACUS+Atomkit 计算态密度和能带](abacus-dos.md)
2. [ABACUS 计算 PDOS](abacus-pdos.md)
3. [ABACUS 输出部分的电荷密度和波函数及可视化教程](abacus-chg.md)
4. [ABACUS 计算电子局域函数 ELF 使用教程](abacus-elf.md)
5. [ABACUS+Bader charge 分析教程](abacus-bader.md)
6. [ABACUS+pymatgen 计算弹性常数](abacus-elastic.md)
7. [ABACUS+Phonopy 计算声子谱](abacus-phonopy.md)
8. ABACUS+pyatb 能带反折叠计算 <a href="https://nb.bohrium.dp.tech/detail/2012704420" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
9. [ABACUS+ShengBTE 计算晶格热导率](abacus-shengbte.md)
10. ABACUS+Phono3py 计算晶格热导率 <a href="https://nb.bohrium.dp.tech/detail/6116471155" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
11. [ABACUS+Wannier90 使用教程](abacus-wannier.md)
12. [ABACUS+Candela 使用教程](abacus-candela.md)
13. [ABACUS+USPEX 接口教程](abacus-uspex.md)
14. [ABACUS+Hefei NAMD 使用教程](abacus-namd.md)
15. ABACUS+ASE 做过渡态计算
1. [ATST-Tools: ASE-ABACUS 过渡态计算工作流套件与算例](https://github.com/QuantumMisaka/ATST-Tools) <a href="https://nb.bohrium.dp.tech/detail/39369325971" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a> (支持 NEB，Dimer，AutoNEB 等过渡态方法)
2. [<mark style="color:red;">ABACUS-ASE做NEB计算</mark>](https://dptechnology.feishu.cn/wiki/wikcnzar41sN8ZtGLtm3PLnarSc) （简单算例）
2. [ABACUS+ASE](https://gitlab.com/1041176461/ase-abacus)(source)
1. ABACUS+ASE使用方法简介 <a href="https://bohrium.dp.tech/notebooks/6516485694" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
2. [ABACUS+ASE接口使用技巧](https://bbs.abacus-dft.com/forum.php?mod=viewthread&tid=4&extra=page%3D1)
3. [ATST-Tools: ABACUS+ASE过渡态计算套件](https://github.com/QuantumMisaka/ATST-Tools)
3. [ABACUS 计算 PDOS](abacus-pdos.md)
4. [ABACUS 输出部分的电荷密度和波函数及可视化教程](abacus-chg.md)
5. [ABACUS 计算电子局域函数 ELF 使用教程](abacus-elf.md)
6. [ABACUS+Bader charge 分析教程](abacus-bader.md)
7. [ABACUS+pymatgen 计算弹性常数](abacus-elastic.md)
8. [ABACUS+Phonopy 计算声子谱](abacus-phonopy.md)
9. ABACUS+pyatb 能带反折叠计算 <a href="https://nb.bohrium.dp.tech/detail/2012704420" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
10. [ABACUS+ShengBTE 计算晶格热导率](abacus-shengbte.md)
11. ABACUS+Phono3py 计算晶格热导率 <a href="https://nb.bohrium.dp.tech/detail/6116471155" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
12. [ABACUS+Wannier90 使用教程](abacus-wannier.md)
13. [ABACUS+Candela 使用教程](abacus-candela.md)
14. [ABACUS+USPEX 接口教程](abacus-uspex.md)
15. [ABACUS+Hefei NAMD 使用教程](abacus-namd.md)


# 三、教程

Expand All @@ -121,7 +123,10 @@ ABACUS 网站访问：
4. [表面缺陷能和吸附能计算](abacus-surface4.md)
5. [外加电场](abacus-surface5.md)
6. [补偿电荷](abacus-surface6.md)
7. 固定电势方法在ABACUS中的实现 <a href="https://bohrium.dp.tech/notebooks/86445129178" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
7. [ATST-Tools: ABACUS+ASE表面反应过渡态计算](https://github.com/QuantumMisaka/ATST-Tools)
1. 双端过渡态优化：NEB, DyNEB与AutoNEB算法 <a href="https://nb.bohrium.dp.tech/detail/39369325971" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
2. 单端过渡态优化：Dimer, Sella <a href="https://bohrium.dp.tech/notebooks/29581597682" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
8. 固定电势方法在ABACUS中的实现 <a href="https://bohrium.dp.tech/notebooks/86445129178" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>

## 3.2 《计算材料学》采用 ABACUS 的计算模拟实例

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