I have been trying to calculate average electron/hole density for a 2D heterostructure using the following ypp files:
for hole
Code: Select all
excitons # [R] Excitonic properties
avehole # [R] Average hole/electron wavefunction
wavefunction # [R] Wavefunction
Format= "c" # 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= 80 Ry # [FFT] Plane-waves
States= "36 - 36" # Index of the BS state(s)
BSQindex= 1 # Q-Index of the BS state(s)
Degen_Step= 0.010000 eV # Maximum energy separation of two degenerate states
EHdensity= "h" # Calculate (h)ole/(e)lectron density from BSE wave-function
Code: Select all
excitons # [R] Excitonic properties
avehole # [R] Average hole/electron wavefunction
wavefunction # [R] Wavefunction
Format= "c" # 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= 80 Ry # [FFT] Plane-waves
States= "36 - 36" # Index of the BS state(s)
BSQindex= 1 # Q-Index of the BS state(s)
Degen_Step= 0.010000 eV # Maximum energy separation of two degenerate states
EHdensity= "e" # Calculate (h)ole/(e)lectron density from BSE wave-function
Can you point out what am I missing here?