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mode 100644 _book/picture/fig_Bader2.jpg create mode 100644 _book/picture/fig_Bader3.jpg create mode 100644 _book/picture/fig_Bader4.png create mode 100644 _book/picture/fig_Bader5.png create mode 100644 _book/picture/fig_Bader6.png create mode 100644 _book/picture/fig_Bader7.png create mode 100644 _book/picture/fig_Bader8.png create mode 100644 _book/picture/fig_Bader9.png create mode 100644 abacus-bader.md create mode 100644 develop-grid.md create mode 100644 picture/fig_Bader1.jpg create mode 100644 picture/fig_Bader10.png create mode 100644 picture/fig_Bader11.png create mode 100644 picture/fig_Bader2.jpg create mode 100644 picture/fig_Bader3.jpg create mode 100644 picture/fig_Bader4.png create mode 100644 picture/fig_Bader5.png create mode 100644 picture/fig_Bader6.png create mode 100644 picture/fig_Bader7.png create mode 100644 picture/fig_Bader8.png create mode 100644 picture/fig_Bader9.png diff --git a/README.md b/README.md index dcf3f39e..402b824f 100644 --- a/README.md +++ b/README.md @@ -87,13 +87,14 @@ ABACUS 网站访问： 8. [ABACUS+Hefei NAMD 使用教程](abacus-namd.md) 9. [ABACUS+Wannier90 使用教程](abacus-wannier.md) 10. [ABACUS+pymatgen 计算弹性常数](abacus-elastic.md) - 11. [ABACUS+pyatb 能带反折叠计算](https://nb.bohrium.dp.tech/detail/2012704420) - 12. [ABACUS+DeepH 建立碳材料的哈密顿量模型](https://nb.bohrium.dp.tech/detail/6242632169) - 13. [ABACUS+ASE接口使用技巧](https://bbs.abacus-dft.com/forum.php?mod=viewthread&tid=4&extra=page%3D1) - 14. ABACUS+ASE 做过渡态计算 + 11. [ABACUS+Bader charge 分析教程](abacus-bader.md) + 12. [ABACUS+pyatb 能带反折叠计算](https://nb.bohrium.dp.tech/detail/2012704420) + 13. [ABACUS+DeepH 建立碳材料的哈密顿量模型](https://nb.bohrium.dp.tech/detail/6242632169) + 14. [ABACUS+ASE接口使用技巧](https://bbs.abacus-dft.com/forum.php?mod=viewthread&tid=4&extra=page%3D1) + 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) 支持NEB，Dimer，AutoNEB等过渡态方法。 2. [ABACUS-ASE做NEB计算](https://dptechnology.feishu.cn/wiki/wikcnzar41sN8ZtGLtm3PLnarSc) （简单算例） - 15. ABACUS+ASE 遗传算法 （暂缺，待更新） + 16. ABACUS+ASE 遗传算法 （暂缺，待更新） # 三、使用经验 @@ -125,24 +126,25 @@ ABACUS 网站访问： 7. [ABACUS formatter-2.0 版本使用说明书](develop-formatter2.md) 8. [ABACUS 全局数据结构和代码行数检测](develop-linedete.md) 9. [性能分析工具：vtune 快速上手教程](develop-vtune.md) -10. [ABACUS 中的测试（一）：测试的重要性](develop-test1.md) -11. [ABACUS 中的测试（二）：测试工具 gtest](develop-test2.md) -12. [Introduction to ABACUS: Path to PW calculation - Part 1](develop-path1.md) -13. [Introduction to ABACUS: Path to PW calculation - Part 2](develop-path2.md) -14. [Introduction to ABACUS: Path to PW calculation - Part 3](develop-path3.md) -15. [Introduction to ABACUS: Path to PW calculation - Part 4](develop-path4.md) -16. [Introduction to ABACUS: Path to PW calculation - Part 5](develop-path5.md) -17. [Introduction to ABACUS: Path to PW calculation - Summary 1](develop-sm1.md) -18. [Introduction to ABACUS: Path to PW calculation - Part 6](develop-path6.md) -19. [Introduction to ABACUS: Path to PW calculation - Part 7](develop-path7.md) -20. [Introduction to ABACUS: Path to PW calculation - Part 8](develop-path8.md) -21. [Introduction to ABACUS: Path to PW calculation - Part 9](develop-path9.md) -22. [Introduction to ABACUS: Path to PW calculation - Part 10](develop-path10.md) -23. [Introduction to ABACUS: Path to PW calculation - Part 11](develop-path11.md) -24. [Introduction to ABACUS: Path to PW calculation - Summary Final](develop-sm2.md) -25. [如何在 ABACUS 中新增一个输入参数（v3.7.0 后）](develop-addinp2.md) -26. [如何在 ABACUS 中新增一个输入参数（截至 v3.5.3）](develop-addinp.md) -27. [C++ 程序设计的一些想法](develop-design.md) +10. [以格点积分程序为例：一些代码开发习惯小贴士](develop-grid.md) +11. [ABACUS 中的测试（一）：测试的重要性](develop-test1.md) +12. [ABACUS 中的测试（二）：测试工具 gtest](develop-test2.md) +13. [Introduction to ABACUS: Path to PW calculation - Part 1](develop-path1.md) +14. [Introduction to ABACUS: Path to PW calculation - Part 2](develop-path2.md) +15. [Introduction to ABACUS: Path to PW calculation - Part 3](develop-path3.md) +16. [Introduction to ABACUS: Path to PW calculation - Part 4](develop-path4.md) +17. [Introduction to ABACUS: Path to PW calculation - Part 5](develop-path5.md) +18. [Introduction to ABACUS: Path to PW calculation - Summary 1](develop-sm1.md) +19. [Introduction to ABACUS: Path to PW calculation - Part 6](develop-path6.md) +20. [Introduction to ABACUS: Path to PW calculation - Part 7](develop-path7.md) +21. [Introduction to ABACUS: Path to PW calculation - Part 8](develop-path8.md) +22. [Introduction to ABACUS: Path to PW calculation - Part 9](develop-path9.md) +23. [Introduction to ABACUS: Path to PW calculation - Part 10](develop-path10.md) +24. [Introduction to ABACUS: Path to PW calculation - Part 11](develop-path11.md) +25. [Introduction to ABACUS: Path to PW calculation - Summary Final](develop-sm2.md) +26. [如何在 ABACUS 中新增一个输入参数（v3.7.0 后）](develop-addinp2.md) +27. [如何在 ABACUS 中新增一个输入参数（截至 v3.5.3）](develop-addinp.md) +28. [C++ 程序设计的一些想法](develop-design.md) # 五、算法文档 diff --git a/SUMMARY.md b/SUMMARY.md index a9642835..14b4c753 100644 --- a/SUMMARY.md +++ b/SUMMARY.md @@ -35,6 +35,7 @@ * [ABACUS+Hefei NAMD 使用教程](abacus-namd.md) * [ABACUS+Wannier90 使用教程](abacus-wannier.md) * [ABACUS+pymatgen 计算弹性常数](abacus-elastic.md) + * [ABACUS+Bader charge 分析教程](abacus-bader.md) * ABACUS 开发者文档 * [ABACUS 开源项目 C++ 代码规范](develop-C++.md) * [ABACUS 中使用格式化工具 clang-format](develop-format.md) @@ -45,6 +46,7 @@ * [ABACUS formatter-2.0 版本使用说明书](develop-formatter2.md) * [ABACUS 全局数据结构和代码行数检测](develop-linedete.md) * [性能分析工具：vtune 快速上手教程](develop-vtune.md) + * [以格点积分程序为例：一些代码开发习惯小贴士](develop-grid.md) * [ABACUS 中的测试（一）：测试的重要性](develop-test1.md) * [ABACUS 中的测试（二）：测试工具 gtest](develop-test2.md) * [Introduction to ABACUS: Path to PW calculation - Part 1](develop-path1.md) diff --git a/_book/abacus-bader.html b/_book/abacus-bader.html new file mode 100644 index 00000000..46a002b6 --- /dev/null +++ b/_book/abacus-bader.html @@ -0,0 +1,1468 @@ + + + + + + + ABACUS+Bader charge 分析教程 · GitBook + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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+ +

ABACUS+Bader charge 分析教程

+

作者：黄一珂，邮箱：huangyk@aisi.ac.cn

+

最后更新时间：2024 年 7 月 13 日

+

前言

+

我们在软件开发时不可避免遇到化学相关应用场景的需求，其中一个可能重点关注的信息便是“价态”。尽管从原理上考虑，“价态”这个量的定义并不明确，但化学场景的使用者总希望找到各式各样的方法来契合他们的“化学直觉”，便诞生了各种布居分析（Population Analysis）方法：如 Mulliken、Hirshfeld、Hirshfeld-Iterative (Hirshfeld-I)、ADCH、DDEC6、CM5、Mayer、Bader 等，以及各种电子的定域化分析方法，如 Wannier、ELF 等。尽管他们各自存在或致命或物理上定义不明的问题，如 Mulliken 电荷具有非常显著的基组相关效应，Hirshfeld 电荷经常对过渡元素计算出携带负电，Bader 对于电荷分布极其不均匀的体系会得出异常结果等，但仍然有足够普遍的受众群体。

+

Bader charge 是将电子密度进行类似于 Voronoi tesellation 的剖分，在原子间以电荷密度的梯度为 0 处创建截面，然后将原子周围所有截面包络出的 cell 进行实空间积分，即为 Bader charge。考虑实际计算，我们总能对价电子的密度进行切分，但对近核电子的处理则有所差别：CP2K 支持构造出核电荷分布，VASP 支持从 PAW 势中重建核电荷分布，而 QE 和 ABACUS 则不支持以上处理方式。

+

Bader 分析软件部署

+

网站：https://theory.cm.utexas.edu/henkelman/code/bader/

+

我们可以直接运行 linux 命令以下载 Bader 电荷分析软件的可执行文件版本，也可以选择下载源码然后手动编译：

+
wget https://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz
+tar -zxvf bader_lnx_64.tar.gz
+chmod +x bader
+
+

下载源码：

+
wget https://theory.cm.utexas.edu/henkelman/code/bader/download/bader.tar.gz
+tar -zxvf bader.tar.gz
+cd bader
+make
+chmod +x bader
+
+

使用示例

+

在了解 bader charge 的原理后，我们首先从 nspin 1（only one spin channel）开始讲解具体使用。

+

nspin 1 case

+

生成所需 cube 文件

+

bader 程序需要读取以 cube 方式，或者 CHGCAR 格式存储的实空间电荷密度，因此运行 ABACUS 时，只需要添加

+
out_chg 1
+
+

即可输出电荷密度。

+

运行 bader 电荷分析

+

只需要以

+
/path/to/bader Si2-ELECTRON_DENSITY.cube
+
+

即可，屏幕会有如下输出：

+
GRID BASED BADER ANALYSIS  (Version 1.05 08/19/23)
+
+  OPEN ... Si2-ELECTRO
+  GAUSSIAN-STYLE INPUT FILE
+  DENSITY-GRID:   60 x  60 x  60
+  CLOSE ... Si2-Si2.cube-ELECTRO
+  RUN TIME:    0.02 SECONDS
+
+  CALCULATING BADER CHARGE DISTRIBUTION
+                 0  10  25  50  75  100
+  PERCENT DONE:  **********************
+
+  REFINING AUTOMATICALLY
+  ITERATION: 1
+  EDGE POINTS:         97653
+  REASSIGNED POINTS:    7908
+
+  RUN TIME:       0.23 SECONDS
+
+  CALCULATING MINIMUM DISTANCES TO ATOMS
+                 0  10  25  50  75  100
+  PERCENT DONE:  **********************
+  RUN TIME:    0.02 SECONDS
+
+  WRITING BADER ATOMIC CHARGES TO ACF.dat
+  WRITING BADER VOLUME CHARGES TO BCF.dat
+
+  NUMBER OF BADER MAXIMA FOUND:              8
+      SIGNIFICANT MAXIMA FOUND:              8
+                 VACUUM CHARGE:         0.0000
+           NUMBER OF ELECTRONS:        8.00001
+
+

同时生成了 ACF.dat，AVF.dat 和 BCF.dat 文件，ACF.dat 中即是 bader 切分该电荷密度后在“Voronoi cell”切分的结果：

+
#         X           Y           Z       CHARGE      MIN DIST   ATOMIC VOL
+ --------------------------------------------------------------------------------
+    1    3.653762    2.109500    1.491642    3.999891     1.952476   137.965434
+    2    0.000000    0.000000    0.000000    4.000124     1.952474   137.962879
+ --------------------------------------------------------------------------------
+    VACUUM CHARGE:               0.0000
+    VACUUM VOLUME:               0.0000
+    NUMBER OF ELECTRONS:         8.0000
+
+

我们将“CHARGE”列数据和赝势中 PP_HEADER 部分的 z_valence 值相减，即可得到该原子所携带电荷量。

+

nspin 2 case

+

ABACUS 目前分 spin channel 进行电荷密度的输出，若 nspin 2，则会在目录下输出 SPIN1_CHG.cube 和 SPIN2_CHG.cube。然而，直接对每一个 spin channel 进行体积剖分，然后按照原子序号相加的结果可能是错误的，因为两个 spin channel 中不一定每个原子均具有位置相同的“0 梯度面”。因此对同一原子，可能在两个 spin channel 中具有不同大小的 cell。为了避免这种情况，可以首先将两 cube 文件进行加和，之后再调用 bader.x。

+

Cube manipulator

+

Cube manipulator 是处理 Gaussian cube 格式 3D 实空间格点数据的小工具，可以在 ABACUS 代码包 tools 文件夹下找到（https://github.com/deepmodeling/abacus-develop/blob/develop/tools/plot-tools/cube_manipulator.py）。

+

通过 --help 可以查看可用选项：

+
myaccount@mycomputer:~/abacus-develop/examples/spin_polarized/AFM/OUT.ABACUS# python3 cube_manipulator.py --help
+usage: cube_manipulator.py [-h] [-i INP] [-o OUT] [-s SCALE] [--p1d P1D] [--s2d S2D] [-p PLUS] [-m MINUS]
+
+manipulate the Gaussian cube format volumetric data.
+
+options:
+  -h, --help            show this help message and exit
+  -i INP, --inp INP     the input Gaussian cube file.
+  -o OUT, --out OUT     the output file.
+  -s SCALE, --scale SCALE
+                        scale the Gaussian cube file by a factor.
+  --p1d P1D             integrate the Gaussian cube file in 2D, followed by the axis: 'x', ...
+  --s2d S2D             slice the Gaussian cube file along one axis, followed by string like 'x=0.0', 'y=0.0', 'z=0.0'. Note: should be fractional coodinate.
+  -p PLUS, --plus PLUS  plus the two Gaussian cube files.
+  -m MINUS, --minus MINUS
+                        minus the two Gaussian cube files.
+
+Once meet any problem, please submit an issue at: https://github.com/deepmodeling/abacus-develop/issues
+
+

生成所需 cube 文件

+

我们选择 abacus-develop/examples/spin_polarized/AFM 算例，将 INPUT 文件中 out_chg flag 修改为 1，得到两个 cube 文件分别对应于两个 spin channel。此时我们只需要将两个 SPIN*_CHG.cube 相加即可：

+
python3 cube_manipulator.py -i SPIN1_CHG.cube -p SPIN2_CHG.cube -o ELECTRONIC_DENSITY.cube
+
+

运行 bader 电荷分析

+

对文件 ELECTRONIC_DENSITY.cube 使用 bader.x，得到：

+
GRID BASED BADER ANALYSIS  (Version 1.05 08/19/23)
+
+  OPEN ... ELECTRONIC_DENSITY.c
+  GAUSSIAN-STYLE INPUT FILE
+  DENSITY-GRID:   36 x  36 x  36
+  CLOSE ... ELECTRONIC_DENSITY.c
+  RUN TIME:    0.00 SECONDS
+
+  CALCULATING BADER CHARGE DISTRIBUTION
+                 0  10  25  50  75  100
+  PERCENT DONE:  ********************** 
+
+  REFINING AUTOMATICALLY
+  ITERATION: 1
+  EDGE POINTS:         39985
+  REASSIGNED POINTS:    6753
+
+  RUN TIME:       0.07 SECONDS
+
+  CALCULATING MINIMUM DISTANCES TO ATOMS
+                 0  10  25  50  75  100
+  PERCENT DONE:  **********************
+  RUN TIME:    0.00 SECONDS
+
+  WRITING BADER ATOMIC CHARGES TO ACF.dat
+  WRITING BADER VOLUME CHARGES TO BCF.dat
+
+  NUMBER OF BADER MAXIMA FOUND:            108
+      SIGNIFICANT MAXIMA FOUND:            108
+                 VACUUM CHARGE:         0.0000
+           NUMBER OF ELECTRONS:       31.99909
+
+

该例为，呈反铁磁态，每个 Fe 原子有 16 个价电子，最终积分得到电子数量为 31.99909，因此符合预期。同样查看 ACF.dat 文件：

+
#         X           Y           Z       CHARGE      MIN DIST   ATOMIC VOL
+ --------------------------------------------------------------------------------
+    1    0.000000    0.000000    0.000000   15.999544     2.060461    76.704205
+    2    2.676622    2.676622    2.676622   15.999544     2.060459    76.704205
+ --------------------------------------------------------------------------------
+    VACUUM CHARGE:               0.0000
+    VACUUM VOLUME:               0.0000
+    NUMBER OF ELECTRONS:        31.9991
+
+

发现两 Fe 原子均为电中性，同样符合预期。

+

附录：cube manipulator 更多的使用方法

+

Cube manipulator 还有除了加法之外的更多功能，例如两 cube 文件进行减法、一个 cube 文件进行乘法等，以及还有面向更实际的应用场景，2D 平面积分与 cube 3D 内容切片。

+

AXPY 类操作

+

AXPY 是 BLAS 中函数，代表了诸如：

+

+

的操作。因此-p flag 即为$\alpha=1, \beta=1$，-m flag 即为$\alpha=1,\beta=-1$，-s 为$\alpha=?, \beta=0$。

+

例如将 SPIN1_CHG.cube 和 SPIN2_CHG.cube 相减可以获得自旋密度：

+
python3 cube_manipulator.py -i SPIN1_CHG.cube -m SPIN2_CHG.cube -o SPIN_DENSITY.cube
+
+
SPIN1_CHG.cube
图 1. SPIN1_CHG.cube
+
SPIN2_CHG.cube
图 2. SPIN2_CHG.cube
+
SPIN_DENSITY.cube
图 3. SPIN_DENSITY.cube
+

Profile1d 操作

+

在进行表面模型的功函数计算时，需要对 Hartree 势进行面积分，得到沿某个轴的 1 维曲线。我们分别使用 ELECTRON_DENSITY.cube 和 SPIN_DENSITY.cube 对该功能进行演示：

+
python3 cube_manipulator.py -i ELECTRON_DENSITY.cube --p1d x -o charge1d.dat
+python3 cube_manipulator.py -i SPIN_DENSITY.cube --p1d x -o spin1d.dat
+
+

即对 yz 平面进行积分，进行简单的绘图：

+
charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75
图 4. charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75
+
spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期
图 5. spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期
+

Slice2d 操作

+

有时我们会考察某个截面的电子密度，对原子周围电子的局域化程度进行分析。我们仍然分别使用 ELECTRON_DENSITY.cube 和 SPIN_DENSITY.cube 对该功能进行演示：

+
python3 cube_manipulator.py -i ELECTRON_DENSITY.cube --s2d x=0 -o charge2d_000.dat
+python3 cube_manipulator.py -i ELECTRON_DENSITY.cube --s2d x=0.25 -o charge2d_025.dat
+python3 cube_manipulator.py -i ELECTRON_DENSITY.cube --s2d x=0.5 -o charge2d_050.dat
+
+python3 cube_manipulator.py -i SPIN_DENSITY.cube --s2d x=0 -o spin2d_000.dat
+python3 cube_manipulator.py -i SPIN_DENSITY.cube --s2d x=0.25 -o spin2d_025.dat
+python3 cube_manipulator.py -i SPIN_DENSITY.cube --s2d x=0.5 -o spin2d_050.dat
+
+

进行简单绘图，电荷密度：

+
charge2d_000.dat
图 6. charge2d_000.dat
+
charge2d_025.dat
图 7. charge2d_025.dat
+
charge2d_050.dat
图 8. charge2d_050.dat
+

自旋密度：

+
spin2d_000.dat
图 9. spin2d_000.dat
+
spin2d_025.dat
图 10. spin2d_025.dat
+
spin2d_050.dat
图 11. spin2d_050.dat
+

Have a question? Submit issue!

+

如果在使用 ABACUS+Bader Analysis 过程中发现了 bug 或者运行结果不达预期，可以在 deepmodeling/abacus-develop 仓库下提交 issue。

+
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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: 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spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"abacus-gpu.md","mtime":"2024-03-15T07:08:11.178Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-hpc.html b/_book/abacus-hpc.html index 94b96e19..552fe872 100644 --- a/_book/abacus-hpc.html +++ b/_book/abacus-hpc.html @@ -603,6 +603,19 @@ +

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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, st_bottom2D)","attributes":{},"skip":false,"key":"1.2.16.2"},{"backlink":"develop-path5.html#fig1.2.17.1","level":"1.2.17","list_caption":"Figure: 善用Ctrl+F","alt":"善用Ctrl+F","nro":35,"url":"picture/fig_path5-9.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"善用Ctrl+F","attributes":{},"skip":false,"key":"1.2.17.1"},{"backlink":"develop-path5.html#fig1.2.17.2","level":"1.2.17","list_caption":"Figure: klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","alt":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","nro":36,"url":"picture/fig_path5-10.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","attributes":{},"skip":false,"key":"1.2.17.2"},{"backlink":"develop-path5.html#fig1.2.17.3","level":"1.2.17","list_caption":"Figure: klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"abacus-phonopy.md","mtime":"2024-03-15T07:05:26.742Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-pw.html b/_book/abacus-pw.html index 59cfa7fb..c231ec64 100644 --- a/_book/abacus-pw.html +++ b/_book/abacus-pw.html @@ -603,6 +603,19 @@ +

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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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_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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"abacus-surface2.md","mtime":"2023-09-20T08:41:21.729Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-surface3.html b/_book/abacus-surface3.html index 96e00997..bd318b9f 100644 --- a/_book/abacus-surface3.html +++ b/_book/abacus-surface3.html @@ -603,6 +603,19 @@ +

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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"abacus-uspex.md","mtime":"2023-09-14T07:07:32.893Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-wannier.html b/_book/abacus-wannier.html index 5cff5093..197f3bd6 100644 --- a/_book/abacus-wannier.html +++ b/_book/abacus-wannier.html @@ -603,6 +603,19 @@ +

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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":23,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, st_bottom2D)","attributes":{},"skip":false,"key":"1.2.15.2"},{"backlink":"develop-path5.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: 善用Ctrl+F","alt":"善用Ctrl+F","nro":24,"url":"picture/fig_path5-9.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"善用Ctrl+F","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path5.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","alt":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","nro":25,"url":"picture/fig_path5-10.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 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example","alt":"2-dimensional example","nro":28,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.16.5"},{"backlink":"develop-path6.html#fig1.2.18.1","level":"1.2.18","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":29,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.18.1"},{"backlink":"develop-path10.html#fig1.2.22.1","level":"1.2.22","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":30,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, st_bottom2D)","attributes":{},"skip":false,"key":"1.2.16.2"},{"backlink":"develop-path5.html#fig1.2.17.1","level":"1.2.17","list_caption":"Figure: 善用Ctrl+F","alt":"善用Ctrl+F","nro":35,"url":"picture/fig_path5-9.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"善用Ctrl+F","attributes":{},"skip":false,"key":"1.2.17.1"},{"backlink":"develop-path5.html#fig1.2.17.2","level":"1.2.17","list_caption":"Figure: klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","alt":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","nro":36,"url":"picture/fig_path5-10.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","attributes":{},"skip":false,"key":"1.2.17.2"},{"backlink":"develop-path5.html#fig1.2.17.3","level":"1.2.17","list_caption":"Figure: klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-formatter2.md","mtime":"2024-07-12T09:06:36.034Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-grid.html b/_book/develop-grid.html new file mode 100644 index 00000000..6bfeb5a6 --- /dev/null +++ b/_book/develop-grid.html @@ -0,0 +1,1359 @@ + + + + + + + 以格点积分程序为例：一些代码开发习惯小贴士 · GitBook + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    以格点积分程序为例：一些代码开发习惯小贴士

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    作者：张昊翀，邮箱：zhc@iai.ustc.edu.cn

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    单位：合肥综合性国家科学中心人工智能研究院

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    日期：2024 年 7 月 14 日

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    前言

    +

    在 ABACUS 的代码开发的实际过程中，会遇到很多技术和非技术的问题。这里我们结合数值原子轨道的格点积分功能 GPU 化的代码开发经历，介绍相关的编程、开发、调试经验，希望对初入 ABACUS 的开发者有所启发和帮助。

    +

    一、格点积分的调试技巧

    +

    先易后难的调试过程

    +
      +
    1. bx,by,bz 先都设成 1，1 能跑通再设成 2 等等
      2. +
    2. 同步算法和异步算法优先调通同步的。异步算法不要一次性的全异步化，事先根据代码结构，分块异步化。
      3. +
    3. 多 stream 并行先从 stream 数=1 开发调试。
      4. +

    4. 针对格点积分的问题特点构造例子，我调试的顺序

      +
        +
      1. 一个很大的（大于截断半径）晶胞中心一个铜原子，不考虑周期性边界条件
        2. +
      2. 把原子放到晶胞的一个面上，只考虑一个面的周期性边界条件
        3. +
      3. 缩小晶胞，考虑多个面的周期性边界条件
        4. +
      4. 一个很大的（大于截断半径）晶胞中心两个铜原子，不考虑周期性边界条件
        5. +
      5. 缩小晶胞
        6. +
      6. 一个很大的（大于截断半径）晶胞中心一个铜原子和一个氧原子，不考虑周期性边界条件，考虑多种类型的原子
        7. +
      7. 以上都调通基本上也没发现 bug 了
        8. +
      +
      5. +
    +

    尽量构建更小规模的单元测试

    +
      +
    1. 对格点积分 GPU 开发来说，我构建了批量矩阵乘的单元测试。测试方法主要是和 CPU 矩阵乘比较计算结果。
      2. +

    2. 对 GPU 开发来说，构建单元测试的一个有效方法是开发完 cuda 之后再写一份 CPU 的代码，然后比较计算结果。

      +
        +
      1. 对于 abacus 来说，和 GPU 输出相同算法相同的 CPU 代码往往可以利用现有的 CPU 代码重构得到。
        2. +
      +
      3. +
    +

    二、开发节奏

    +

    小步快跑，快速积累和迭代。

    +

    多提交

    +
      +
    1. 每次完成一个小的原子改动就应该 commit 一下。
      2. +
    2. 每次 commit 应该只包含一个功能点相关的改动。
      3. +
    3. 每次 commit 的代码改动量最好不要超过 150 行。
      4. +
    4. 每次 pr 可能是过去几个月 commit 的积累。
      5. +
    +

    多测试

    +
      +
    1. 每次 commit 前先用两到三个有代表性的小例子做个快速的测试，尽量保证自己 commit 的代码都是能跑对的，如果 commit 会临时造成计算结果错误那么要在 message 里注明。
      2. +
    2. 每天晚上可以对当日积累的提交做个比较全面的全量测试。如果有例子测试不过可以单独挑出来回退版本看是哪个 commit 引起的。
      3. +
    +

    多交流

    +
      +
    1. 要充分利用他人的碎片时间来对自己的代码进行 Code review。每次 commit 的代码尽量让别人在 10 分钟的时间内完成 code review。
      2. +
    2. 好好写 message，写给别人看，也写给自己看。一般人三天以后是看不懂自己写了啥的。
      3. +
    +

    三、内存错误怎么调试

    +

    先启用调试信息和编译 debug 版本

    +
    cmake -B build -DUSE_CUDA=ON -DCMAKE_BUILD_TYPE=Debug -DDEBUG_INFO=ON
+cmake --build build -j`nproc`
+
    +

    如果 debug 版本能跑对，但是 release 版本跑不对……那事情就大条了。这种情况有一些是多线程或者代码异步执行导致的。

    +

    core dump

    +

    请参考以下的教程：

    +

    https://access.redhat.com/documentation/en-us/red_hat_enterprise_linux/7/html/developer_guide/debugging-crashed-application

    +

    https://developer.toradex.com/software/linux-resources/linux-features/enable-and-analyse-core-dumps-in-linux/

    +

    gdb 或 cuda-gdb

    +

    gdb 执行程序调试，直接 run，正常情况下出现内存错误的时候就会停住。然后使用 bt 命令可以查看调用栈，可以定位代码。

    +

    Valgrind

    +

    内存泄露等错误的利器

    +

    https://valgrind.org/docs/manual/quick-start.html

    +

    善用 assert 断言

    +

    有效帮助我们规范内存使用逻辑

    +

    例如：

    +
    hamilt::AtomPair<double>* tmp_ap = hR->find_pair(iat1, iat2);
+#ifdef __DEBUG
+    assert(tmp_ap!=nullptr);
+#endif
+
    +

    最好和__DEBUG 选项配合使用。

    +
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_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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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1)","alt":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","nro":37,"url":"picture/fig_path5-11.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)","attributes":{},"skip":false,"key":"1.2.17.3"},{"backlink":"develop-path5.html#fig1.2.17.4","level":"1.2.17","list_caption":"Figure: 1-dimensional example","alt":"1-dimensional example","nro":38,"url":"picture/fig_path5-12.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"1-dimensional example","attributes":{},"skip":false,"key":"1.2.17.4"},{"backlink":"develop-path5.html#fig1.2.17.5","level":"1.2.17","list_caption":"Figure: 2-dimensional example","alt":"2-dimensional example","nro":39,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-input.md","mtime":"2023-10-03T14:28:26.274Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-issue.html b/_book/develop-issue.html index ed27d007..b9265e1e 100644 --- a/_book/develop-issue.html +++ b/_book/develop-issue.html @@ -603,6 +603,19 @@ +

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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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      ....//omit timer and return } -
      parallelization over kpoints
      图 1. parallelization over kpoints
      -
      parts on which we are concentrated now
      图 2. parts on which we are concentrated now
      +
      parallelization over kpoints
      图 1. parallelization over kpoints
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      parts on which we are concentrated now
      图 2. parts on which we are concentrated now

      HSolverPW::initDiagh()

      初始化对角化

      template<typename FPTYPE, typename Device>
@@ -1354,7 +1380,7 @@ 
      }

      若 pdiagh 已经存在，且 diagonalization_method 一致，do nothing，若不一致，delete, new 为当前 method。若 pdiagh 不存在，则按照 method new 相应 method 对应类内存空间。new 具有一致的形式。

      -
      PW和LCAO的代码设计平行关系与调用
      图 3. PW和LCAO的代码设计平行关系与调用
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      PW和LCAO的代码设计平行关系与调用
      图 3. PW和LCAO的代码设计平行关系与调用

      HamiltPW::updateHk() and Operator::init()

      template <typename FPTYPE, typename Device>
 void HSolverPW<FPTYPE, Device>::solve(hamilt::Hamilt<FPTYPE, Device>* pHamilt,
@@ -1385,7 +1411,7 @@ 
      H(\mathbf{k})的获得更新。
      
 
      更具体而言，根据每个 processor 上 k 点数量（归约后）nks，可以访问 k vector 的具体坐标，see：Introduction to ABACUS: Path to PW calculation - Part 5 ，即在和具体的之间联系实际也有存储。
      
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      Relationship between variables that matter presently
      图 4. Relationship between variables that matter presently
      
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      图 4. Relationship between variables that matter presently
      
 
      HSolverPW::updatePsiK()
      
 
      template <typename FPTYPE, typename Device>
 void HSolverPW<FPTYPE, Device>::solve(hamilt::Hamilt<FPTYPE, Device>* pHamilt,
@@ -1701,7 +1727,7 @@ 
      DiagoDavid::diag_mock()与 ABACUS-BLAS, LAPACK interfaces
      
 
      Source code link: https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hsolver/diago_david.cpp#L49
      
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      Higher resolution framework of diag_mock() and relationship with other modules and functions
      图 5. Higher resolution framework of diag_mock() and relationship with other modules and functions
      
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      Higher resolution framework of diag_mock() and relationship with other modules and functions
      图 5. Higher resolution framework of diag_mock() and relationship with other modules and functions
      
 
      
 
      🔧重构信息
 diag_mock() will be renamed as diag_once() in the future
      
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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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":42,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.23.2"},{"backlink":"develop-path10.html#fig1.2.23.3","level":"1.2.23","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":43,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.23.3"},{"backlink":"develop-path10.html#fig1.2.23.4","level":"1.2.23","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":44,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-path10.md","mtime":"2023-10-05T09:43:52.216Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}});
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      ABACUS 实现
      -
      mixing方法的通用框架设计
      图 1. mixing方法的通用框架设计
      +
      mixing方法的通用框架设计
      图 1. mixing方法的通用框架设计

      实际上，并非仅有 charge density 一个物理量可以进行 mixing，其他物理量，诸如波函数、Hamiltonian 矩阵、密度矩阵和自旋密度等都可以进行 mixing。实际 mixing 过程中 mixing dimension 通常在 10-20，即需要存储 10-20 个 SCF 迭代步的数据。为了在支持异构计算的同时减少 CPU-GPU 数据交换，对数据存储同样有异构化需求，因此使用了 ABACUS 中支持异构数据存储的 Tensor container。在 mixing 具体操作上，采用了继承方式：

      ESolver_KS::updatepot()

      @@ -1808,7 +1834,7 @@

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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":23,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, st_bottom2D)","attributes":{},"skip":false,"key":"1.2.15.2"},{"backlink":"develop-path5.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: 善用Ctrl+F","alt":"善用Ctrl+F","nro":24,"url":"picture/fig_path5-9.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"善用Ctrl+F","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path5.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","alt":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1","nro":25,"url":"picture/fig_path5-10.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 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example","alt":"2-dimensional example","nro":28,"url":"picture/fig_path5-13.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"2-dimensional example","attributes":{},"skip":false,"key":"1.2.16.5"},{"backlink":"develop-path6.html#fig1.2.18.1","level":"1.2.18","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":29,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.18.1"},{"backlink":"develop-path10.html#fig1.2.22.1","level":"1.2.22","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":30,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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      {....

      该判断不会 always true。因此 PW_Basis::distribute_r() 将 3D 实空间格点，按照 z 方向进行分发，分给了不同的 processors，并赋值 this->npz，this->nplane, this->startz_current 和 this->nrxx，意义分别为当前 processor 的 z 方向格点数量、xy 平面数量、z 格点的起始索引以及当前 processor 所分得实空间格点总数（分配后 z 方向格点 ×xy 平面格点）。

      -
      PW_Basis::distribute_r()：设一个pool中有5个processors
      图 1. PW_Basis::distribute_r()：设一个pool中有5个processors
      +
      PW_Basis::distribute_r()：设一个pool中有5个processors
      图 1. PW_Basis::distribute_r()：设一个pool中有5个processors
      倒空间：PW_Basis::distribute_g()

      倒空间格点的分发采用了和实空间不同的方式，这主要是因为倒空间“球”的存在（ecutwfc 和 ecutrho），使得非空间中所有点都需要考虑在内，而实空间则并非如此。更一般而言，有限的实空间带来无限的倒空间（即实空间 delta 函数需要无限数量的平面波展开）延展，而有限的倒空间（倒空间 delta 点）带来无限的实空间延展（如一个平面波）。

      @@ -1468,7 +1494,7 @@

      } } -
      this->count_pw_st(st_length2D, st_bottom2D)
      图 2. this->count_pw_st(st_length2D, st_bottom2D)
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      图 2. this->count_pw_st(st_length2D, st_bottom2D)

      在倒空间分发平面波时，由于 x/y/z 均等在正负半轴 span，因此常常会涉及到 C++ 不支持负数索引的问题（btw: Python 和 FORTRAN 支持负数索引，但支持方式不同），ABACUS 当前所采取的策略是：

      if (x<0) x += this->nx; if (y<0) y += this->ny; if (z<0) z += this->nz;
      @@ -1834,7 +1860,7 @@

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_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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated 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presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-path4.md","mtime":"2023-10-05T02:45:42.322Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-path5.html b/_book/develop-path5.html index 8e556703..7e207072 100644 --- a/_book/develop-path5.html +++ b/_book/develop-path5.html @@ -603,6 +603,19 @@ +

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    • @@ -897,7 +923,7 @@
      • -
    • +
    • @@ -910,7 +936,7 @@
      • -
    • +
    • @@ -923,7 +949,7 @@
      • -
    • +
    • @@ -936,7 +962,7 @@
      • -
    • +
    • @@ -949,7 +975,7 @@
      • -
    • +
    • @@ -962,7 +988,7 @@
      • -
    • +
    • @@ -1479,7 +1505,7 @@

      Full List of INPUT Keywords ‒ ABACUS documentation

      -
      善用Ctrl+F
      图 1. 善用Ctrl+F
      +
      善用Ctrl+F
      图 1. 善用Ctrl+F

      即如果指定了一个值，则 kspacing[1] 和 kspacing[2] 拥有和 kspacing[0] 相同值，若定义三个值，则三个值各不相同，通过 Input::read_kspacing() 实现。定义值后，将覆盖写入 KPT 文件，因此在之后的读取过程中读入的结果其实是刚刚写的结果。

      从 examples 文件夹中，可以知道 KPT 文件可能具有的格式，以及在当前函数中会被读取到何变量中。

      examples/scf/pw_Si2/INPUT 和 KPT:

      @@ -1719,9 +1745,9 @@

      klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1
      图 2. klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1
      +
      klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1
      图 2. klist.cpp line 486: K_Vectors::Monkhorst_Pack_formula(), k_type = 0 and 1

      以这两种采样方式所给定的在 this->kvec_d 数组中存储顺序：

      -
      klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)
      图 3. klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)
      +
      klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)
      图 3. klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1)

      k 点归约、后处理与并行同步

      归约：K_Vectors::ibz_kpoint()

      在按照一定方法（Monkhorst-Pack、直接给定 k 点、Kpath）采样 k 点之后，需要根据对称性减少 k 点数量，使得计算量减少。对称操作可以使得 k vector 发生置换，或使得 k vector 不变。

      @@ -1865,8 +1891,8 @@
      for (int i=0;i<nkstot;++i) kvec_d_k[i]=kvec_d[i]*ucell.G*gk.Inverse(); .... -
      1-dimensional example
      图 4. 1-dimensional example
      -
      2-dimensional example
      图 5. 2-dimensional example
      +
      1-dimensional example
      图 4. 1-dimensional example
      +
      2-dimensional example
      图 5. 2-dimensional example

      k 点归约通过 C++11 开始支持的匿名函数实现：

      void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm,std::string& skpt, const UnitCell &ucell, bool& match)
 {
@@ -2257,7 +2283,7 @@ 
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      🤔思考时间 这样做的结果是什么？让 ecutwfc 等于 ecutrho 的操作正确吗？

      -
      update cutoff value based on factorized nx, ny and nz
      图 1. update cutoff value based on factorized nx, ny and nz
      +
      update cutoff value based on factorized nx, ny and nz
      图 1. update cutoff value based on factorized nx, ny and nz

      nx, ny 和 nz 实空间格点数量增多的原因？→ 回顾 nx, ny 和 nz 的生成方式：在给定 ecutwfc 球半径后（通过 ecutrho），在可以分辨每个倒空间中点的情况下所确定出的最小格点数量。之后在给定的 ecutwfc 球中分别寻找可能达到的最大的 x/y/z 格点数，作为 nx, ny 和 nz，然后进行(2, 3, 5)-factorization，此处从

      →→↑, ↓

      关系出发正向搜索，会使得 nx, ny 和 nz 增大。

      @@ -1938,7 +1964,7 @@

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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"不同能级波函数在截断半径处log导数对比，其影响散射性质的计算","attributes":{},"skip":false,"key":"1.1.9.4"},{"backlink":"abacus-upf.html#fig1.1.9.5","level":"1.1.9","list_caption":"Figure: 不同轨道角动量对应的截断能","alt":"不同轨道角动量对应的截断能","nro":5,"url":"picture/fig_upf-5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"不同轨道角动量对应的截断能","attributes":{},"skip":false,"key":"1.1.9.5"},{"backlink":"abacus-pw.html#fig1.1.13.1","level":"1.1.13","list_caption":"Figure: 电子自洽迭代计算流程。","alt":"电子自洽迭代计算流程。","nro":6,"url":"picture/fig_pw-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"电子自洽迭代计算流程。","attributes":{},"skip":false,"key":"1.1.13.1"},{"backlink":"abacus-pw.html#fig1.1.13.2","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","nro":7,"url":"picture/fig_pw-2.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随ecut (in Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin 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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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_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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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_. _CAPTION_","label":"SPIN2_CHG.cube","attributes":{},"skip":false,"key":"1.1.35.2"},{"backlink":"abacus-bader.html#fig1.1.35.3","level":"1.1.35","list_caption":"Figure: SPIN_DENSITY.cube","alt":"SPIN_DENSITY.cube","nro":24,"url":"picture/fig_Bader3.jpg","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"SPIN_DENSITY.cube","attributes":{},"skip":false,"key":"1.1.35.3"},{"backlink":"abacus-bader.html#fig1.1.35.4","level":"1.1.35","list_caption":"Figure: charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","alt":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","nro":25,"url":"picture/fig_Bader4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge1d.dat，0和0.5位置各有一个Fe原子，Bader电荷切分的地方接近0.25和0.75","attributes":{},"skip":false,"key":"1.1.35.4"},{"backlink":"abacus-bader.html#fig1.1.35.5","level":"1.1.35","list_caption":"Figure: spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","alt":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","nro":26,"url":"picture/fig_Bader5.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin1d.dat，spin density由正到负，符合反铁磁Fe2的预期","attributes":{},"skip":false,"key":"1.1.35.5"},{"backlink":"abacus-bader.html#fig1.1.35.6","level":"1.1.35","list_caption":"Figure: charge2d_000.dat","alt":"charge2d_000.dat","nro":27,"url":"picture/fig_Bader6.png","index":6,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.6"},{"backlink":"abacus-bader.html#fig1.1.35.7","level":"1.1.35","list_caption":"Figure: charge2d_025.dat","alt":"charge2d_025.dat","nro":28,"url":"picture/fig_Bader7.png","index":7,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.7"},{"backlink":"abacus-bader.html#fig1.1.35.8","level":"1.1.35","list_caption":"Figure: charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: spin2d_050.dat","alt":"spin2d_050.dat","nro":32,"url":"picture/fig_Bader11.png","index":11,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.11"},{"backlink":"develop-path4.html#fig1.2.16.1","level":"1.2.16","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":33,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.16.1"},{"backlink":"develop-path4.html#fig1.2.16.2","level":"1.2.16","list_caption":"Figure: this->count_pw_st(st_length2D, st_bottom2D)","alt":"this->count_pw_st(st_length2D, st_bottom2D)","nro":34,"url":"picture/fig_path4-3.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"this->count_pw_st(st_length2D, 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example","attributes":{},"skip":false,"key":"1.2.17.5"},{"backlink":"develop-path6.html#fig1.2.19.1","level":"1.2.19","list_caption":"Figure: update cutoff value based on factorized nx, ny and nz","alt":"update cutoff value based on factorized nx, ny and nz","nro":40,"url":"picture/fig_path6-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"update cutoff value based on factorized nx, ny and nz","attributes":{},"skip":false,"key":"1.2.19.1"},{"backlink":"develop-path10.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: parallelization over kpoints","alt":"parallelization over kpoints","nro":41,"url":"picture/fig_path10-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parallelization over kpoints","attributes":{},"skip":false,"key":"1.2.23.1"},{"backlink":"develop-path10.html#fig1.2.23.2","level":"1.2.23","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated 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presently","attributes":{},"skip":false,"key":"1.2.23.4"},{"backlink":"develop-path10.html#fig1.2.23.5","level":"1.2.23","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":45,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.23.5"},{"backlink":"develop-path11.html#fig1.2.24.1","level":"1.2.24","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":46,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"mixing方法的通用框架设计","attributes":{},"skip":false,"key":"1.2.24.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-path8.md","mtime":"2023-10-05T03:07:43.087Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-path9.html b/_book/develop-path9.html index 79eb7caa..a17f44a5 100644 --- a/_book/develop-path9.html +++ b/_book/develop-path9.html @@ -603,6 +603,19 @@ +

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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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Ry)变化。","attributes":{},"skip":false,"key":"1.1.13.2"},{"backlink":"abacus-pw.html#fig1.1.13.3","level":"1.1.13","list_caption":"Figure: 体系里平均单个Si原子能量(in eV/atom)随K点变化。","alt":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","nro":8,"url":"picture/fig_pw-3.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"体系里平均单个Si原子能量(in eV/atom)随K点变化。","attributes":{},"skip":false,"key":"1.1.13.3"},{"backlink":"abacus-pw.html#fig1.1.13.4","level":"1.1.13","list_caption":"Figure: 计算时间随K点变化。","alt":"计算时间随K点变化。","nro":9,"url":"picture/fig_pw-4.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"计算时间随K点变化。","attributes":{},"skip":false,"key":"1.1.13.4"},{"backlink":"abacus-surface2.html#fig1.1.20.1","level":"1.1.20","list_caption":"Figure: 锯齿状势场分布图","alt":"锯齿状势场分布图","nro":10,"url":"picture/fig_surface2-1.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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kpoints","attributes":{},"skip":false,"key":"1.2.22.1"},{"backlink":"develop-path10.html#fig1.2.22.2","level":"1.2.22","list_caption":"Figure: parts on which we are concentrated now","alt":"parts on which we are concentrated now","nro":31,"url":"picture/fig_path10-4.png","index":2,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"parts on which we are concentrated now","attributes":{},"skip":false,"key":"1.2.22.2"},{"backlink":"develop-path10.html#fig1.2.22.3","level":"1.2.22","list_caption":"Figure: PW和LCAO的代码设计平行关系与调用","alt":"PW和LCAO的代码设计平行关系与调用","nro":32,"url":"picture/fig_path10-5.png","index":3,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW和LCAO的代码设计平行关系与调用","attributes":{},"skip":false,"key":"1.2.22.3"},{"backlink":"develop-path10.html#fig1.2.22.4","level":"1.2.22","list_caption":"Figure: Relationship between variables that matter presently","alt":"Relationship between variables that matter presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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presently","nro":33,"url":"picture/fig_path10-6.png","index":4,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Relationship between variables that matter presently","attributes":{},"skip":false,"key":"1.2.22.4"},{"backlink":"develop-path10.html#fig1.2.22.5","level":"1.2.22","list_caption":"Figure: Higher resolution framework of diag_mock() and relationship with other modules and functions","alt":"Higher resolution framework of diag_mock() and relationship with other modules and functions","nro":34,"url":"picture/fig_path10-9.png","index":5,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"Higher resolution framework of diag_mock() and relationship with other modules and functions","attributes":{},"skip":false,"key":"1.2.22.5"},{"backlink":"develop-path11.html#fig1.2.23.1","level":"1.2.23","list_caption":"Figure: mixing方法的通用框架设计","alt":"mixing方法的通用框架设计","nro":35,"url":"picture/fig_path11-3.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. 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_CAPTION_","label":"锯齿状势场分布图","attributes":{},"skip":false,"key":"1.1.20.1"},{"backlink":"abacus-surface2.html#fig1.1.20.2","level":"1.1.20","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":"1.1.20.2"},{"backlink":"abacus-surface2.html#fig1.1.20.3","level":"1.1.20","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":"1.1.20.3"},{"backlink":"abacus-surface5.html#fig1.1.23.1","level":"1.1.23","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":"1.1.23.1"},{"backlink":"abacus-surface5.html#fig1.1.23.2","level":"1.1.23","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":"1.1.23.2"},{"backlink":"abacus-surface5.html#fig1.1.23.3","level":"1.1.23","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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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charge2d_050.dat","alt":"charge2d_050.dat","nro":29,"url":"picture/fig_Bader8.png","index":8,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"charge2d_050.dat","attributes":{},"skip":false,"key":"1.1.35.8"},{"backlink":"abacus-bader.html#fig1.1.35.9","level":"1.1.35","list_caption":"Figure: spin2d_000.dat","alt":"spin2d_000.dat","nro":30,"url":"picture/fig_Bader9.png","index":9,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_000.dat","attributes":{},"skip":false,"key":"1.1.35.9"},{"backlink":"abacus-bader.html#fig1.1.35.10","level":"1.1.35","list_caption":"Figure: spin2d_025.dat","alt":"spin2d_025.dat","nro":31,"url":"picture/fig_Bader10.png","index":10,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"spin2d_025.dat","attributes":{},"skip":false,"key":"1.1.35.10"},{"backlink":"abacus-bader.html#fig1.1.35.11","level":"1.1.35","list_caption":"Figure: 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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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"develop-path4.html#fig1.2.15.1","level":"1.2.15","list_caption":"Figure: PW_Basis::distribute_r()：设一个pool中有5个processors","alt":"PW_Basis::distribute_r()：设一个pool中有5个processors","nro":22,"url":"picture/fig_path4-2.png","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"PW_Basis::distribute_r()：设一个pool中有5个processors","attributes":{},"skip":false,"key":"1.2.15.1"},{"backlink":"develop-path4.html#fig1.2.15.2","level":"1.2.15","list_caption":"Figure: this->count_pw_st(st_length2D, 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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":"1.1.23.3"},{"backlink":"abacus-surface5.html#fig1.1.23.4","level":"1.1.23","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":"1.1.23.4"},{"backlink":"abacus-surface5.html#fig1.1.23.5","level":"1.1.23","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":"1.1.23.5"},{"backlink":"abacus-surface6.html#fig1.1.24.1","level":"1.1.24","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":"1.1.24.1"},{"backlink":"abacus-surface6.html#fig1.1.24.2","level":"1.1.24","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":"1.1.24.2"},{"backlink":"abacus-dos.html#fig1.1.25.1","level":"1.1.25","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":"1.1.25.1"},{"backlink":"abacus-dos.html#fig1.1.25.2","level":"1.1.25","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":"1.1.25.2"},{"backlink":"abacus-bader.html#fig1.1.35.1","level":"1.1.35","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":"1.1.35.1"},{"backlink":"abacus-bader.html#fig1.1.35.2","level":"1.1.35","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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左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","alt":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","nro":47,"url":"picture/fig_wannier.jpg","index":1,"caption_template":"图 _PAGE_IMAGE_NUMBER_. _CAPTION_","label":"左列：不同k点对应的布洛赫波函数；右列：不同晶格中的Wannier函数。","attributes":{},"skip":false,"key":"1.3.1.1"}]},"gitbook":"*","description":"国产DFT开源软件ABACUS中文使用教程"},"file":{"path":"develop-sm2.md","mtime":"2023-10-05T04:29:52.701Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-07-14T06:58:22.803Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-test1.html b/_book/develop-test1.html index 653d20d8..4003cf48 100644 --- a/_book/develop-test1.html +++ b/_book/develop-test1.html @@ -109,7 +109,7 @@ - +