From 47ff9550c385d14eb1909c4b31a62e48eeba360c Mon Sep 17 00:00:00 2001 From: chentao168 Date: Mon, 14 Oct 2024 11:07:55 +0800 Subject: [PATCH] update readme --- README.md | 20 ++++++------ SUMMARY.md | 2 +- _book/abacus-bader.html | 46 +++++++++++++-------------- _book/abacus-candela.html | 46 +++++++++++++-------------- _book/abacus-chg.html | 46 +++++++++++++-------------- _book/abacus-conv.html | 46 +++++++++++++-------------- _book/abacus-dcu.html | 46 +++++++++++++-------------- _book/abacus-dos.html | 46 +++++++++++++-------------- _book/abacus-dpgen.html | 46 +++++++++++++-------------- _book/abacus-elastic.html | 46 +++++++++++++-------------- _book/abacus-elf.html | 46 +++++++++++++-------------- _book/abacus-gcc.html | 46 +++++++++++++-------------- _book/abacus-gpu-lcao.html | 54 ++++++++++++++++---------------- _book/abacus-gpu.html | 50 +++++++++++++++--------------- _book/abacus-hpc.html | 50 +++++++++++++++--------------- _book/abacus-intel.html | 46 +++++++++++++-------------- _book/abacus-libri.html | 46 +++++++++++++-------------- _book/abacus-md.html | 50 +++++++++++++++--------------- _book/abacus-nac1.html | 46 +++++++++++++-------------- _book/abacus-nac2.html | 46 +++++++++++++-------------- _book/abacus-nac3.html | 46 +++++++++++++-------------- _book/abacus-namd.html | 46 +++++++++++++-------------- _book/abacus-ofdft.html | 46 +++++++++++++-------------- _book/abacus-oneapi.html | 46 +++++++++++++-------------- _book/abacus-pdos.html | 48 ++++++++++++++--------------- _book/abacus-phonopy.html | 46 +++++++++++++-------------- _book/abacus-pw.html | 58 +++++++++++++++++------------------ _book/abacus-question.html | 46 +++++++++++++-------------- _book/abacus-sdft.html | 46 +++++++++++++-------------- _book/abacus-shengbte.html | 46 +++++++++++++-------------- _book/abacus-sol.html | 46 +++++++++++++-------------- _book/abacus-surface1.html | 46 +++++++++++++-------------- _book/abacus-surface2.html | 46 +++++++++++++-------------- _book/abacus-surface3.html | 46 +++++++++++++-------------- _book/abacus-surface4.html | 46 +++++++++++++-------------- _book/abacus-surface5.html | 46 +++++++++++++-------------- _book/abacus-surface6.html | 46 +++++++++++++-------------- _book/abacus-tddft.html | 46 +++++++++++++-------------- _book/abacus-upf.html | 56 ++++++++++++++++----------------- _book/abacus-uspex.html | 46 +++++++++++++-------------- _book/abacus-wannier.html | 46 +++++++++++++-------------- _book/algorithm-delta.html | 46 +++++++++++++-------------- _book/algorithm-mix.html | 46 +++++++++++++-------------- _book/algorithm-wannier.html | 46 +++++++++++++-------------- _book/contribute.html | 46 +++++++++++++-------------- _book/develop-C++.html | 46 +++++++++++++-------------- _book/develop-addinp.html | 46 +++++++++++++-------------- _book/develop-addinp2.html | 46 +++++++++++++-------------- _book/develop-cifparser.html | 46 +++++++++++++-------------- _book/develop-design.html | 46 +++++++++++++-------------- _book/develop-dox.html | 46 +++++++++++++-------------- _book/develop-format.html | 46 +++++++++++++-------------- _book/develop-formatter2.html | 46 +++++++++++++-------------- _book/develop-grid.html | 46 +++++++++++++-------------- _book/develop-input.html | 46 +++++++++++++-------------- _book/develop-issue.html | 46 +++++++++++++-------------- _book/develop-linedete.html | 46 +++++++++++++-------------- _book/develop-path1.html | 46 +++++++++++++-------------- _book/develop-path10.html | 46 +++++++++++++-------------- _book/develop-path11.html | 46 +++++++++++++-------------- _book/develop-path2.html | 46 +++++++++++++-------------- _book/develop-path3.html | 46 +++++++++++++-------------- _book/develop-path4.html | 46 +++++++++++++-------------- _book/develop-path5.html | 46 +++++++++++++-------------- _book/develop-path6.html | 46 +++++++++++++-------------- _book/develop-path7.html | 46 +++++++++++++-------------- _book/develop-path8.html | 46 +++++++++++++-------------- _book/develop-path9.html | 46 +++++++++++++-------------- _book/develop-rule.html | 46 +++++++++++++-------------- _book/develop-sm1.html | 46 +++++++++++++-------------- _book/develop-sm2.html | 46 +++++++++++++-------------- _book/develop-test1.html | 46 +++++++++++++-------------- _book/develop-test2.html | 46 +++++++++++++-------------- _book/develop-vtune.html | 46 +++++++++++++-------------- _book/index.html | 50 +++++++++++++++--------------- _book/news.html | 46 +++++++++++++-------------- _book/search_plus_index.json | 2 +- 77 files changed, 1738 insertions(+), 1738 deletions(-) diff --git a/README.md b/README.md index 3d491cb6..98296857 100644 --- a/README.md +++ b/README.md @@ -34,12 +34,13 @@ ABACUS 网站访问： 3. [Intel oneAPI 2024.x 编译 ABACUS 教程](abacus-oneapi.md) 4. [Intel oneAPI 编译 ABACUS 教程](abacus-intel.md) 5. [编译 Nvidia GPU 版本的 ABACUS](abacus-gpu.md) - 6. [在超算环境编译 ABACUS 的建议](abacus-hpc.md) - 7. [ABACUS 在曙光 DCU 集群上的编译与使用](abacus-dcu.md) - 8. [ABACUS toolchain 脚本集](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) (md文档待整理) - 9. [ABACUS 编译教程系列之一：基于Intel编译器](https://www.bilibili.com/video/BV1ZN411L75Z/)（B站视频） - 10. [ABACUS 编译教程系列之二：基于CUDA](https://www.bilibili.com/video/BV1Jb4y1L7KB/)（B站视频） - 11. [ABACUS 编译教程系列之三：docker的使用](https://www.bilibili.com/video/BV13C4y1R7DL/)（B站视频） + 6. [ABACUS LCAO 基组 GPU 版本使用说明](abacus-gpu-lcao.md) + 7. [在超算环境编译 ABACUS 的建议](abacus-hpc.md) + 8. [ABACUS 在曙光 DCU 集群上的编译与使用](abacus-dcu.md) + 9. [ABACUS toolchain 脚本集](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) (md文档待整理) + 10. [ABACUS 编译教程系列之一：基于Intel编译器](https://www.bilibili.com/video/BV1ZN411L75Z/)（B站视频） + 11. [ABACUS 编译教程系列之二：基于CUDA](https://www.bilibili.com/video/BV1Jb4y1L7KB/)（B站视频） + 12. [ABACUS 编译教程系列之三：docker的使用](https://www.bilibili.com/video/BV13C4y1R7DL/)（B站视频） 2. ABACUS建模介绍 1. 准备晶胞和原子位置等信息的文件STRU：[如何转换STRU的格式](https://nb.bohrium.dp.tech/detail/9814968648) @@ -54,10 +55,9 @@ ABACUS 网站访问： 2. 带自旋的体系计算：[ABACUS磁性材料计算使用教程](https://nb.bohrium.dp.tech/detail/7141761751) 3. \+U计算：[ABACUS使用DFT+U计算教程 |基础版 ](https://nb.bohrium.dp.tech/detail/52882361357) - 1. 结构优化：[ABACUS 使用教程｜结构优化](https://nb.bohrium.dp.tech/detail/9119461238) - 2. [ABACUS 的平面波计算与收敛性测试](abacus-pw.md) - 3. [ABACUS LCAO 基组 GPU 版本使用说明](abacus-gpu-lcao.md) - 4. 分子动力学：[ABACUS 分子动力学使用教程](abacus-md.md) + 4. 结构优化：[ABACUS 使用教程｜结构优化](https://nb.bohrium.dp.tech/detail/9119461238) + 5. [ABACUS 的平面波计算与收敛性测试](abacus-pw.md) + 6. 分子动力学：[ABACUS 分子动力学使用教程](abacus-md.md) 4. DeePKS方法 1. [DeePKS基础篇](https://nb.bohrium.dp.tech/detail/8742877753) 2. [DeePKS案例篇 + 增强采样](https://nb.bohrium.dp.tech/detail/7144731675) diff --git a/SUMMARY.md b/SUMMARY.md index abd8aa66..2db6b272 100644 --- a/SUMMARY.md +++ b/SUMMARY.md @@ -5,6 +5,7 @@ * [Intel oneAPI 2024.x 编译 ABACUS 教程](abacus-oneapi.md) * [Intel oneAPI 编译 ABACUS 教程](abacus-intel.md) * [编译 Nvidia GPU 版本的 ABACUS](abacus-gpu.md) + * [ABACUS LCAO 基组 GPU 版本使用说明](abacus-gpu-lcao.md) * [在超算环境编译 ABACUS 的建议](abacus-hpc.md) * [ABACUS 在曙光 DCU 集群上的编译与使用](abacus-dcu.md) * [ABACUS 答疑手册](abacus-question.md) @@ -14,7 +15,6 @@ * [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) * [数值原子轨道（三）：产生高精度数值原子轨道](abacus-nac3.md) * [ABACUS 的平面波计算与收敛性测试](abacus-pw.md) - * [ABACUS LCAO 基组 GPU 版本使用说明](abacus-gpu-lcao.md) * [ABACUS 分子动力学使用教程](abacus-md.md) * [ABACUS 隐式溶剂模型使用教程](abacus-sol.md) * [ABACUS 随机波函数DFT方法使用教程](abacus-sdft.md) diff --git a/_book/abacus-bader.html b/_book/abacus-bader.html index e08f15b6..30ca5d59 100644 --- a/_book/abacus-bader.html +++ b/_book/abacus-bader.html @@ -213,7 +213,20 @@ -
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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.21.1"},{"backlink":"abacus-surface2.html#fig1.1.21.2","level":"1.1.21","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":11,"url":"picture/fig_surface2-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","attributes":{},"skip":false,"key":"1.1.21.2"},{"backlink":"abacus-surface2.html#fig1.1.21.3","level":"1.1.21","list_caption":"Figure: 静电势沿超胞Z轴变化图","alt":"静电势沿超胞Z轴变化图","nro":12,"url":"picture/fig_surface2-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"静电势沿超胞Z轴变化图","attributes":{},"skip":false,"key":"1.1.21.3"},{"backlink":"abacus-surface5.html#fig1.1.24.1","level":"1.1.24","list_caption":"Figure: Nanoribbon结构图，黑框代表超胞大小，有真空。超胞里包含32个碳原子（棕色），超胞里接触真空的2个碳原子（每个表面一个碳原子）被2个氢原子（白色）饱和。","alt":"Nanoribbon结构图，黑框代表超胞大小，有真空。超胞里包含32个碳原子（棕色），超胞里接触真空的2个碳原子（每个表面一个碳原子）被2个氢原子（白色）饱和。","nro":13,"url":"picture/fig_surface5-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Nanoribbon结构图，黑框代表超胞大小，有真空。超胞里包含32个碳原子（棕色），超胞里接触真空的2个碳原子（每个表面一个碳原子）被2个氢原子（白色）饱和。","attributes":{},"skip":false,"key":"1.1.24.1"},{"backlink":"abacus-surface5.html#fig1.1.24.2","level":"1.1.24","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":14,"url":"picture/fig_surface2-1.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.24.2"},{"backlink":"abacus-surface5.html#fig1.1.24.3","level":"1.1.24","list_caption":"Figure: 采用PBE交换关联泛函和非自旋极化得到的二维nanoribbon的能带图，可以看出费米面附近CBM（Conduction Band Minimum）和VBM（Valence Band Maximum）重合，无带隙。","alt":"采用PBE交换关联泛函和非自旋极化得到的二维nanoribbon的能带图，可以看出费米面附近CBM（Conduction Band Minimum）和VBM（Valence Band Maximum）重合，无带隙。","nro":15,"url":"picture/fig_surface5-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和非自旋极化得到的二维nanoribbon的能带图，可以看出费米面附近CBM（Conduction Band Minimum）和VBM（Valence Band Maximum）重合，无带隙。","attributes":{},"skip":false,"key":"1.1.24.3"},{"backlink":"abacus-surface5.html#fig1.1.24.4","level":"1.1.24","list_caption":"Figure: 采用PBE交换关联泛函和自旋极化得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出不加电场时，两个自旋方向的能带图几乎一样，都有带隙。","alt":"采用PBE交换关联泛函和自旋极化得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出不加电场时，两个自旋方向的能带图几乎一样，都有带隙。","nro":16,"url":"picture/fig_surface5-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出不加电场时，两个自旋方向的能带图几乎一样，都有带隙。","attributes":{},"skip":false,"key":"1.1.24.4"},{"backlink":"abacus-surface5.html#fig1.1.24.5","level":"1.1.24","list_caption":"Figure: 采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","attributes":{},"skip":false,"key":"1.1.25.1"},{"backlink":"abacus-surface6.html#fig1.1.25.2","level":"1.1.25","list_caption":"Figure: 静电势（Electrostatic Potential）沿超胞Z轴变化图","alt":"静电势（Electrostatic Potential）沿超胞Z轴变化图","nro":19,"url":"picture/fig_surface6-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"静电势（Electrostatic Potential）沿超胞Z轴变化图","attributes":{},"skip":false,"key":"1.1.25.2"},{"backlink":"abacus-dos.html#fig1.1.26.1","level":"1.1.26","list_caption":"Figure: 铁的态密度（DOS），红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","alt":"铁的态密度（DOS），红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","nro":20,"url":"picture/fig_dos-5.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的态密度（DOS），红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","alt":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","nro":17,"url":"picture/fig_surface5-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"采用PBE交换关联泛函和自旋极化，再给体系加上0.1 V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，另外一个自旋方向的能带图依旧保持在费米面处的能隙。","attributes":{},"skip":false,"key":"1.1.24.5"},{"backlink":"abacus-surface6.html#fig1.1.25.1","level":"1.1.25","list_caption":"Figure: 一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","alt":"一个水分子位于超胞中，红色代表氧原子，白色代表氢原子","nro":18,"url":"picture/fig_surface6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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点，即蓝色虚线所在能量位置。可以看出铁的两个自旋方向态密度并不相等，因此铁具有磁性。","attributes":{},"skip":false,"key":"1.1.26.1"},{"backlink":"abacus-dos.html#fig1.1.26.2","level":"1.1.26","list_caption":"Figure: 铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","alt":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","nro":21,"url":"picture/fig_dos-6.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"铁的能带图，红线表示自旋向下电子的能带图，黑线表示自旋向上电子的能带图。费米面设为 0 点。","attributes":{},"skip":false,"key":"1.1.26.2"},{"backlink":"abacus-bader.html#fig1.1.39.1","level":"1.1.39","list_caption":"Figure: SPIN1_CHG.cube","alt":"SPIN1_CHG.cube","nro":22,"url":"picture/fig_Bader1.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN1_CHG.cube","attributes":{},"skip":false,"key":"1.1.39.1"},{"backlink":"abacus-bader.html#fig1.1.39.2","level":"1.1.39","list_caption":"Figure: SPIN2_CHG.cube","alt":"SPIN2_CHG.cube","nro":23,"url":"picture/fig_Bader2.jpg","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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