I'm using "ypp -e w" to plot the exciton wavefunction with a finished HSE-BSE result.The hole position has been fixed on Ti atom in unit cell. But the graph of the distribution of the exciton wave function is irregular. The hole position has moved to the vacuum layer .How to plot symmetric exciton wave function? The hole can be placed in the cell after expansion?
Code: Select all
ElecTemp= 0.000000 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
excitons # [R] Excitons
wavefunction # [R] Wavefunction
Format= "x" # Output format [(c)ube/(g)nuplot/(x)crysden]
Direction= "123" # [rlu] [1/2/3] for 1d or [12/13/23] for 2d [123] for 3D
FFTGvecs= 42 Ry # [FFT] Plane-waves
States= "1 - 1" # Index of the BS state(s)
Degen_Step= 0.000000 eV # Maximum energy separation of two degenerate states
MinWeight= 0.00100 # Print transitions with weight => MinWeight
% Cells
11 | 11 | 1 | # Number of cell repetitions in each direction (odd or 1)
%
% Hole
4.240000 | 0.870000 | 11.306000 | # [cc] Hole position in unit cell
%