TDDFT计算软件Octopus学习笔记(三)：能带结构(ZnO)

本文以氧化锌ZnO为例，计算其能带结构。能带结构的计算需要两个步骤，第一步，进行基态(gs)计算，第二步，进行非占据态(unocc)计算。
基态计算的inp文件如下：

CalculationMode = gs
FromScratch = yes
PeriodicDimensions = 3
ParKPoints = auto
PseudopotentialSet = pseudodojo_pbe
ExperimentalFeatures=yes
BoxShape = parallelepiped

%Spacing                       
 0.14 | 0.14 | 0.14          #单位是Bohr
%
%LatticeVectors
  1.0 | 0.0   | 0.0
 -0.5 | sqrt(3)/2 | 0.0
  0.0 | 0.0   | 1.0
%
a = 3.289*angstrom
b = 5.307*angstrom
%LatticeParameters
 a | a | b
%
%ReducedCoordinates
 "O"  | 1/3 | 2/3 | 0.379214
 "O"  | 2/3 | 1/3 | 0.879214
 "Zn" | 1/3 | 2/3 | 0.000000
 "Zn" | 2/3 | 1/3 | 0.500000
%
%KPointsGrid
  12  |  12  |  7
%
KPointsUseSymmetries = yes
Output = dos                    #输出态密度
OutputFormat = xcrysden

基态计算完成后再进行非占据态(unoccupied)计算，其inp文件如下：

CalculationMode = unocc
FromScratch = yes
PeriodicDimensions = 3
ExperimentalFeatures=yes
PseudopotentialSet = pseudodojo_pbe
ParKPoints = auto
BoxShape = parallelepiped
%Spacing
 0.14 | 0.14 | 0.14
%
%LatticeVectors
  1.0 | 0.0   | 0.0
 -0.5 | sqrt(3)/2 | 0.0
  0.0 | 0.0   | 1.0
%
a = 3.289*angstrom
b = 5.307*angstrom
%LatticeParameters
 a | a | b
%
%ReducedCoordinates
 "O"  | 1/3 | 2/3 | 0.379214
 "O"  | 2/3 | 1/3 | 0.879214
 "Zn" | 1/3 | 2/3 | 0.000000
 "Zn" | 2/3 | 1/3 | 0.500000
%

%KPointsPath        #k点扫描路径,见“注1”
  14 |  10 | 20 | 14 | 14 | 10    #标明各个点之间的路径需要取样几个k点
 0.0 | 0.0 | 0.0  # Gamma point  #所以有7个点的坐标，只有6段路径需要标明取样点数
 0.0 | 0.5 | 0.0  # M  point
 -1/3| 2/3 | 0.0  # K point
 0.0 | 0.0 | 0.0  # Gamma point
 0.0 | 0.0 | 0.5  # A point
 0.0 | 0.5 | 0.5  # L point
 -1/3| 2/3 | 0.5  # H point
%

KPointsUseSymmetries = no    #停止使用对称性
ExtraStates = 8              #额外态设为8个，即考虑最低的8个导带，对于所需要的带隙附近结构足够了
ExtraStatesToConverge = 6      #额外态的收敛数目设为6个，越高的额外态越难收敛，
                               #6个额外态收敛足矣，省时间

计算完成后，在./static文件夹内会出现 “bandstructure” 文件，其内包含有能带结构数据，通过数据处理将其可视化。

注1：布里渊区中的高对称点