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Expand Up @@ -18,10 +18,12 @@ ABACUS 网站访问：

文档（包括安装方法、输入输出参数介绍、功能介绍、算例介绍、开发者须知等）：

[https://abacus.deepmodeling.com/en/latest/](https://abacus.deepmodeling.com/en/latest/)。
[https://abacus.deepmodeling.com/en/latest/](https://abacus.deepmodeling.com/en/latest/)

本教程系列旨在帮助新手用户入门了解 ABACUS 的使用。秉着开源软件的理念，本文档是由开源社区的老师同学们贡献所成。如果你也想贡献一份文档，我们十分欢迎，请参考[如何贡献ABACUS使用教程](abacus-contribute.md)

其中标有<a href="" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a> Logo的部分可以直接在[Bohrium Notebook](nb.bohrium.dp.tech)上打开。在Bohrium Notebook上快速学习，见[快速开始 ABACUS｜自洽 能带 态密度 结构优化](https://nb.bohrium.dp.tech/detail/4641406377)；在Bohrium平台上运行大任务，见[教程](https://bohrium-doc.dp.tech/docs/software/ABACUS/)

# 二、ABACUS基本操作教程

1. ABACUS的编译介绍
Expand All @@ -30,37 +32,37 @@ ABACUS 网站访问：
3. [<mark style="color:red;">编译无MPI的ABACUS</mark>](https://xmywuqhxb0.feishu.cn/docx/JCv0dHPP6o69JdxtG33cIcTnnke)<mark style="color:red;"></mark>
4. 曙光DCU平台编译教程：[ABACUS 在曙光 DCU 集群上的编译与使用](abacus-dcu.md)
2. ABACUS建模介绍
1. 准备晶胞和原子位置等信息的文件STRU：[<mark style="color:red;">如何转换STRU的格式</mark>](https://xmywuqhxb0.feishu.cn/docx/M6NSdwkMdoQJQlxrcVCczioDnlb)<mark style="color:red;"></mark>
1. 准备晶胞和原子位置等信息的文件STRU：[<mark style="color:red;">如何转换STRU的格式</mark>](https://nb.bohrium.dp.tech/detail/9814968648)<mark style="color:red;"></mark><a href="https://nb.bohrium.dp.tech/detail/9814968648" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
2. 准备赝势：
[模守恒赝势生成方法简介](abacus-upf.md)
3. 数值原子轨道基组生成教程：
1. [数值原子轨道（一）：ABACUS 中的数值原子轨道命名和使用方法](abacus-nac1.md)
2. [数值原子轨道（二）：生成给定模守恒赝势的数值原子轨道](abacus-nac2.md)
3. [数值原子轨道（三）：产生高精度数值原子轨道](abacus-nac3.md)
1. [数值原子轨道（一）：ABACUS 中的数值原子轨道命名和使用方法](https://nb.bohrium.dp.tech/detail/9319634192)<a href="https://nb.bohrium.dp.tech/detail/9319634192" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
2. [数值原子轨道（二）：生成给定模守恒赝势的数值原子轨道](https://nb.bohrium.dp.tech/detail/5215642163)<a href="https://nb.bohrium.dp.tech/detail/5215642163" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
3. [数值原子轨道（三）：产生高精度数值原子轨道](https://nb.bohrium.dp.tech/detail/8841868194)<a href="https://nb.bohrium.dp.tech/detail/8841868194" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
3. Kohn-Sham密度泛函理论
1. 电子自洽迭代
1. [电子自洽迭代](https://nb.bohrium.dp.tech/detail/7417640496)<a href="https://nb.bohrium.dp.tech/detail/7417640496" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
1. 平面波PW（缺）
2. 数值原子轨道LCAO（缺）
2. 带自旋的体系计算：[<mark style="color:red;">ABACUS磁性材料计算使用教程</mark>](https://xmywuqhxb0.feishu.cn/docx/E4ZvdMJzGonWJhxanBacS6dWnsP)<mark style="color:red;"></mark>
3. \+U计算：[<mark style="color:red;">ABACUS DFT+U使用教程</mark>](https://xmywuqhxb0.feishu.cn/docx/SLqAdIXKyojyVBxVvOdc4LKsnub)<mark style="color:red;"></mark>
4. 结构优化（缺）
5. 分子动力学：[ABACUS 分子动力学使用教程](abacus-md.md)
2. 带自旋的体系计算：[<mark style="color:red;">ABACUS磁性材料计算使用教程</mark>](https://nb.bohrium.dp.tech/detail/7141761751)<mark style="color:red;"></mark><a href="https://nb.bohrium.dp.tech/detail/7141761751" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
3. \+U计算：[<mark style="color:red;">ABACUS DFT+U使用教程</mark>](https://nb.bohrium.dp.tech/detail/2112617648)<mark style="color:red;"></mark><a href="https://nb.bohrium.dp.tech/detail/2112617648" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
4. 结构优化[ABACUS 使用教程｜结构优化](https://nb.bohrium.dp.tech/detail/9119461238)<a href="https://nb.bohrium.dp.tech/detail/9119461238" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
5. 分子动力学：[ABACUS 分子动力学使用教程](https://nb.bohrium.dp.tech/detail/2241262724)<a href="https://nb.bohrium.dp.tech/detail/2241262724" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
4. DeePKS方法（缺）
5. 隐式溶剂计算等相关功能（缺）
6. 随机波函数密度泛函理论：[ABACUS 随机波函数DFT方法使用教程](abacus-sdft.md)
7. 无轨道密度泛函理论：[ABACUS 无轨道密度泛函理论方法使用教程](abacus-ofdft.md)
6. 随机波函数密度泛函理论：[ABACUS 随机波函数DFT方法使用教程](https://nb.bohrium.dp.tech/detail/5915692245)<a href="https://nb.bohrium.dp.tech/detail/5915692245" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
7. 无轨道密度泛函理论：[ABACUS 无轨道密度泛函理论方法使用教程](https://nb.bohrium.dp.tech/detail/6416644691)<a href="https://nb.bohrium.dp.tech/detail/6416644691" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
8. 分析结果
1. 能带计算
1. [<mark style="color:red;">如何正确画能带，NSCF读电荷密度</mark>](https://xmywuqhxb0.feishu.cn/docx/K8GRdTst4oXQNoxnQVbcFZTmntb)<mark style="color:red;"></mark>
2. [<mark style="color:red;">用ABACUS-ASE自动产生能带路径</mark>](https://xmywuqhxb0.feishu.cn/docx/KjzEdIsAfoNvaWxHrXSc2QWgnZX)<mark style="color:red;"></mark>
2. [<mark style="color:red;">用ABACUS-ASE自动产生能带路径</mark>](https://nb.bohrium.dp.tech/detail/1211642609)<mark style="color:red;"></mark><a href="https://nb.bohrium.dp.tech/detail/1211642609" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
2. PDOS计算
1. [<mark style="color:red;">ABACUS里怎样做DOS和PDOS计算</mark>](https://xmywuqhxb0.feishu.cn/docx/ONSldj82VoNGKSxaoDQcoKBtnGh)<mark style="color:red;"></mark>
9. 和其他软件对接
1. [ABACUS+Phonopy 计算声子谱](abacus-phonopy.md)
2. [ABACUS+ShengBTE 计算晶格热导率](abacus-shengbte.md)
3. [ABACUS+DPGEN 使用教程](abacus-dpgen.md)
4. [ABACUS+LibRI 做杂化泛函计算教程](abacus-libri.md)
5. [ABACUS+Candela 使用教程](abacus-candela.md)
9. 和其他软件对接
1. [ABACUS+Phonopy 计算声子谱](https://nb.bohrium.dp.tech/detail/8741867512)<a href="https://nb.bohrium.dp.tech/detail/8741867512" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
2. [ABACUS+ShengBTE 计算晶格热导率](https://nb.bohrium.dp.tech/detail/2712467526)<a href="https://nb.bohrium.dp.tech/detail/2712467526" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
3. [ABACUS+DPGEN 使用教程](https://nb.bohrium.dp.tech/detail/6116401077)<a href="https://nb.bohrium.dp.tech/detail/6116401077" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
4. [ABACUS+LibRI 做杂化泛函计算教程](https://nb.bohrium.dp.tech/detail/8041860882)<a href="https://nb.bohrium.dp.tech/detail/8041860882" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
5. [ABACUS+Candela 使用教程](https://nb.bohrium.dp.tech/detail/2912697542)<a href="https://nb.bohrium.dp.tech/detail/2912697542" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" alt="Open In Bohrium"/></a>
6. ABACUS+CINEB教程（缺）
1. [<mark style="color:red;">ABACUS-ASE做NEB计算</mark>](https://dptechnology.feishu.cn/wiki/wikcnzar41sN8ZtGLtm3PLnarSc) <mark style="color:red;"></mark> （简单算例）

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