• 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：

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, 7, 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('Silicon (alpha).nc', bulk_configuration)
 
# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'X', 'W', 'L', 'G', 'K', 'X', 'U', 'W', 'K', 'L'],
    points_per_segment=20,
    bands_above_fermi_level=All
    )
nlsave('Silicon (alpha).nc', bandstructure)

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）。

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。

VNL中默认的高对称点的标志依赖于晶格的布拉维格子种类，在Builder中

• 可以通过Crystal Symmetry Info查看体系的对称性；
• 使用 Brillouin Zone Viewer 查看这些高对称点在布里渊区里的位置；
• 如果发现体系的格子属性不对，导致无法设置需要的高对称点，则可以在Lattice Parameters…里调整格子，也有可能需要重新优化结构；

ATK计算中还支持用户自定义任意布里渊区路径，这通过kpoints参数实现（见下面脚本）。需要注意的是使用kpoints，必须删去route和points_per_segment

# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    kpoints=[[0.0,0.0,0.0],[0.0,0.0,0.1],[0.0,0.0,0.2],[0.0,0.0,0.3],[0.0,0.0,0.4],[0.0,0.0,0.5]],
    bands_above_fermi_level=All
    )