atk:研究块体材料的能带结构
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| atk:研究块体材料的能带结构 [2016/06/05 10:13] – [基本操作] 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 | ||
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| - | ====== 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(' | ||
| - | </ | ||
| - | |||
| - | ===== 能带分析工具 ===== | ||
| - | |||
| - | ===== 关于高对称点 ===== | ||
| - | |||
| - | ===== 自定义k点路径 ===== | ||
| - | |||
| - | ===== 实例教程 ===== | ||
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atk/研究块体材料的能带结构.1465092827.txt.gz · 最后更改: 2016/06/05 10:13 由 dong.dong