这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 | ||
atk:研究块体材料的能带结构 [2016/06/05 10:25] – [能带分析工具] dong.dong | atk:研究块体材料的能带结构 [2018/04/12 10:57] (当前版本) – 移除 fermi | ||
---|---|---|---|
行 1: | 行 1: | ||
- | ====== 研究块体材料的能带结构 ====== | ||
- | |||
- | ===== 基本操作 ===== | ||
- | * 构建好材料结构模型后,点击右下角“箭头”图标发送至**Script Generator**; | ||
- | * 添加**New Calculator**,设置合适的计算方法; | ||
- | * 添加**Band Structure**,修改合适的高对称点路径、每段能带的点数、费米面以上的能带数; | ||
- | |||
- | {{: | ||
- | |||
- | {{: | ||
- | |||
- | 得到的脚本如下: | ||
- | |||
- | <file python silicon-bs.py> | ||
- | # ------------------------------------------------------------- | ||
- | # Bulk Configuration | ||
- | # ------------------------------------------------------------- | ||
- | |||
- | # Set up lattice | ||
- | lattice = FaceCenteredCubic(5.4306*Angstrom) | ||
- | |||
- | # Define elements | ||
- | elements = [Silicon, Silicon] | ||
- | |||
- | # Define coordinates | ||
- | fractional_coordinates = [[ 0. , 0. , 0. ], | ||
- | [ 0.25, 0.25, 0.25]] | ||
- | |||
- | # Set up configuration | ||
- | bulk_configuration = BulkConfiguration( | ||
- | bravais_lattice=lattice, | ||
- | elements=elements, | ||
- | fractional_coordinates=fractional_coordinates | ||
- | ) | ||
- | |||
- | # ------------------------------------------------------------- | ||
- | # Calculator | ||
- | # ------------------------------------------------------------- | ||
- | # | ||
- | # Basis Set | ||
- | # | ||
- | basis_set = [ | ||
- | GGABasis.Silicon_DoubleZetaPolarized, | ||
- | ] | ||
- | |||
- | # | ||
- | # Exchange-Correlation | ||
- | # | ||
- | exchange_correlation = GGA.PBE | ||
- | |||
- | numerical_accuracy_parameters = NumericalAccuracyParameters( | ||
- | k_point_sampling=(7, | ||
- | ) | ||
- | |||
- | calculator = LCAOCalculator( | ||
- | basis_set=basis_set, | ||
- | exchange_correlation=exchange_correlation, | ||
- | numerical_accuracy_parameters=numerical_accuracy_parameters, | ||
- | ) | ||
- | |||
- | bulk_configuration.setCalculator(calculator) | ||
- | nlprint(bulk_configuration) | ||
- | bulk_configuration.update() | ||
- | nlsave(' | ||
- | |||
- | # ------------------------------------------------------------- | ||
- | # Bandstructure | ||
- | # ------------------------------------------------------------- | ||
- | bandstructure = Bandstructure( | ||
- | configuration=bulk_configuration, | ||
- | route=[' | ||
- | points_per_segment=20, | ||
- | bands_above_fermi_level=All | ||
- | ) | ||
- | nlsave(' | ||
- | </ | ||
- | |||
- | 将脚本发送到 **Job Manager** 执行,稍等片刻即可在主窗口中的LabFloor中看到计算结果(选定输出的nc文件)。 | ||
- | |||
- | |||
- | ===== 能带分析工具 ===== | ||
- | |||
- | VNL提供了方便的能带分析工具(主窗口右侧**Band Structure Analyzer),可以直接作图、查看能带结构,并在能带上进行交互式测量。所得能带结构也可以导出数据和图像。同时,可以在这些高对称方向上进行有效质量分析。 | ||
- | |||
- | {{ : | ||
- | |||
- | |||
- | ===== 关于高对称点 ===== | ||
- | |||
- | ===== 自定义k点路径 ===== | ||
- | |||
- | ===== 实例教程 ===== | ||
- | |||
- | |||