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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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_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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"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-dcu.md","mtime":"2023-08-04T02:08:19.202Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-09-06T11:53:05.785Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-dos.html b/_book/abacus-dos.html index 34dec1fc..622e7437 100644 --- a/_book/abacus-dos.html +++ b/_book/abacus-dos.html @@ -1336,7 +1336,7 @@

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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":"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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点，即蓝色虚线所在能量位置。可以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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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 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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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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_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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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":"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":"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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"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-ofdft.md","mtime":"2023-09-25T02:30:38.763Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-09-06T11:53:05.785Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/abacus-oneapi.html b/_book/abacus-oneapi.html index d05fd91f..d822b19a 100644 --- a/_book/abacus-oneapi.html +++ b/_book/abacus-oneapi.html @@ -1561,7 +1561,7 @@

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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":"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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点，即蓝色虚线所在能量位置。可以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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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_. 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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":"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 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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.3"},{"backlink":"develop-path5.html#fig1.2.18.4","level":"1.2.18","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":"1.2.18.4"},{"backlink":"develop-path5.html#fig1.2.18.5","level":"1.2.18","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 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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_. _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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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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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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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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点，即蓝色虚线所在能量位置。可以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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点，即蓝色虚线所在能量位置。可以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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"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":"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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_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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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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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":"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":"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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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 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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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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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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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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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":"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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点，即蓝色虚线所在能量位置。可以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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点，即蓝色虚线所在能量位置。可以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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点，即蓝色虚线所在能量位置。可以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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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 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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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.17.2"},{"backlink":"develop-path5.html#fig1.2.18.1","level":"1.2.18","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":"1.2.18.1"},{"backlink":"develop-path5.html#fig1.2.18.2","level":"1.2.18","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":"1.2.18.2"},{"backlink":"develop-path5.html#fig1.2.18.3","level":"1.2.18","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":"1.2.18.3"},{"backlink":"develop-path5.html#fig1.2.18.4","level":"1.2.18","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":"1.2.18.4"},{"backlink":"develop-path5.html#fig1.2.18.5","level":"1.2.18","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"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":"2024-09-06T11:47:04.415Z"},"basePath":".","book":{"language":""}}); + gitbook.page.hasChanged({"page":{"title":"ABACUS 线上文档输入参数撰写规范","level":"1.2.5","depth":2,"next":{"title":"ABACUS 代码存放规范","level":"1.2.6","depth":2,"path":"develop-rule.md","ref":"develop-rule.md","articles":[]},"previous":{"title":"ABACUS 的 Github 仓库 Issues 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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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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: 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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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.17.2"},{"backlink":"develop-path5.html#fig1.2.18.1","level":"1.2.18","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":"1.2.18.1"},{"backlink":"develop-path5.html#fig1.2.18.2","level":"1.2.18","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":"1.2.18.2"},{"backlink":"develop-path5.html#fig1.2.18.3","level":"1.2.18","list_caption":"Figure: klist.cpp line 520: const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 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example","attributes":{},"skip":false,"key":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"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":"2024-09-06T11:53:05.785Z"},"basePath":".","book":{"language":""}}); }); diff --git a/_book/develop-path11.html b/_book/develop-path11.html index 04221186..e73f8f5b 100644 --- a/_book/develop-path11.html +++ b/_book/develop-path11.html @@ -1847,7 +1847,7 @@

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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_. _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":"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 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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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_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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"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":"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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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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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.17.2"},{"backlink":"develop-path5.html#fig1.2.18.1","level":"1.2.18","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":"1.2.18.1"},{"backlink":"develop-path5.html#fig1.2.18.2","level":"1.2.18","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":"1.2.18.2"},{"backlink":"develop-path5.html#fig1.2.18.3","level":"1.2.18","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":"1.2.18.3"},{"backlink":"develop-path5.html#fig1.2.18.4","level":"1.2.18","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":"1.2.18.4"},{"backlink":"develop-path5.html#fig1.2.18.5","level":"1.2.18","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","list_caption":"Figure: 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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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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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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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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":"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":"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 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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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_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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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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V/Å的电场得到的二维nanoribbon的能带图。蓝色和红色代表自旋极化方向不同时对应的两副能带图像，可以看出加了能带之后，其中一个自旋方向的能带图出现费米面附近的交叠，呈现金属性质，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":"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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_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_. 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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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"backlink":"algorithm-wannier.html#fig1.3.1.1","level":"1.3.1","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":"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":"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":"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":"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#fig1.2.17.1","level":"1.2.17","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":"1.2.17.1"},{"backlink":"develop-path4.html#fig1.2.17.2","level":"1.2.17","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":"1.2.18.5"},{"backlink":"develop-path6.html#fig1.2.20.1","level":"1.2.20","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":"1.2.20.1"},{"backlink":"develop-path10.html#fig1.2.24.1","level":"1.2.24","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":"1.2.24.1"},{"backlink":"develop-path10.html#fig1.2.24.2","level":"1.2.24","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":"1.2.24.2"},{"backlink":"develop-path10.html#fig1.2.24.3","level":"1.2.24","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":"1.2.24.3"},{"backlink":"develop-path10.html#fig1.2.24.4","level":"1.2.24","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":"1.2.24.4"},{"backlink":"develop-path10.html#fig1.2.24.5","level":"1.2.24","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":"1.2.24.5"},{"backlink":"develop-path11.html#fig1.2.25.1","level":"1.2.25","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":"1.2.25.1"},{"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":"news.md","mtime":"2024-07-30T11:08:23.590Z","type":"markdown"},"gitbook":{"version":"3.2.3","time":"2024-09-06T11:53:05.785Z"},"basePath":".","book":{"language":""}}); });