Exciton analysis
Posted: Mon Jul 17, 2023 9:26 am
Dear all,
I have been trying to do the ypp calculation to analyse the exciton.
But I am having some issues with in the output file
The transition details are missing. This should have included some numbers as shown in the tutorials.
***One more thing I wanted to know that after running the BSE Screening and BSE Kernel calculation can I directly go to "Bethe-Salpeter on top of quasiparticle energies" module skipping the "scissor" module. If not then how can I get the Scissor value corresponding to my system?
The above exciton analysis has been done skipping the Scissor module.
Any help will be appreciated.
Thanks
I have been trying to do the ypp calculation to analyse the exciton.
But I am having some issues with in the output file
cat o-3D_BSE.exc_qpt1_weights_at_*
Code: Select all
# Electron-Hole pairs that contribute to Excitonic State 68 for iq=1 more than 5.000000%
#
# K-point [iku] Weight
# : 0.00000000 0.00000000 0.00000000 0.170892164
# : 0.624999963E-1 0.108253032 0.00000000 0.623574913
# : 0.124999993 0.216506064 0.00000000 0.377418816
# : 0.187499985 0.324759096 0.00000000 0.711636543
# : -0.249999985 -0.433012128 0.00000000 0.502409399
# : 0.124999993 0.00000000 0.00000000 0.317584991
# : 0.187499985 0.108253032 0.00000000 0.553700149
# : 0.249999985 0.216506064 0.00000000 0.567887247
# : -0.187499985 -0.541265190 0.00000000 0.859183729
# : -0.124999993 -0.433012128 0.00000000 1.00000000
# : -0.624999963E-1 -0.324759096 0.00000000 0.582013607
# : 0.00000000 -0.216506064 0.00000000 0.132365316
# : 0.249999985 0.00000000 0.00000000 0.268746912
# : 0.312500000 0.108253032 0.00000000 0.744910300
# : -0.124999993 -0.649518192 0.00000000 0.739944696
# : -0.624999963E-1 -0.541265190 0.00000000 0.896785617
# : 0.00000000 -0.433012128 0.00000000 0.525171518
# : 0.374999970 0.00000000 0.00000000 0.358814508
# : -0.624999963E-1 -0.757771254 0.00000000 0.808874309
# : 0.00000000 -0.649518192 0.00000000 0.373740405
# : -0.499999970 0.00000000 0.00000000 0.198819488
#
# Band_V Band_C Kv-q ibz Symm_kv Kc ibz Symm_kc Weight Energy
#
#
# 07/17/2023 at 12:59 ypp @ master [start]
# 07/17/2023 at 12:59 [end]
#
# .-Input file ypp_AMPL.in
# | excitons # [R] Excitonic properties
# | amplitude # [R] Amplitude
# | ElecTemp= 0.025869 eV # Electronic Temperature
# | States= "68 - 74" # Index of the BS state(s)
# | BSQindex= 1 # Q-Index of the BS state(s)
# | #DipWeight # Weight the contribution to the exciton WFs with the dipoles
# | Degen_Step= 0.010000 eV # Maximum energy separation of two degenerate states
***One more thing I wanted to know that after running the BSE Screening and BSE Kernel calculation can I directly go to "Bethe-Salpeter on top of quasiparticle energies" module skipping the "scissor" module. If not then how can I get the Scissor value corresponding to my system?
The above exciton analysis has been done skipping the Scissor module.
Any help will be appreciated.
Thanks