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yambo-4-0-2
Posted: Mon Sep 26, 2016 3:49 pm
by samaneh
Dear Developers,
I am using yambo-4-0-2
I did bse-yd and then
1-ypp -e s (it produced o.exc_E_sorted and o.exc_I_sorted)
2-ypp -e a
but when I do ypp
it does not produce any output file for
the input of ypp -e a!!!
Can you help me to solve it?
I attached the input file.
Also running ypp for the input file
of band calculation does not give me any output file!!!
Thanks.
Re: yambo-4-0-2
Posted: Mon Sep 26, 2016 4:00 pm
by Daniele Varsano
Dear Samaneh,
I suggest you to change your:
Code: Select all
States= "3" # Index of the BS state(s)
to
Code: Select all
States= "3 - 3" # Index of the BS state(s)
and also remove all the unused information, in order to have a clean input as:
Code: Select all
excitons # [R] Excitons
amplitude # [R] Amplitude
States= "3 - 3" # Index of the BS state(s)
#DipWeight # Weight the contribution to the exciton WFs with the dipoles
Degen_Step= 0.0100 eV # Maximum energy separation of two degenerate states
At this stage you do not need the QP database. Moreover, it works only if you diagonaluzed the BS matrix and activated the WRbsWF flag.
Best,
Daniele
Re: yambo-4-0-2
Posted: Tue Sep 27, 2016 2:10 pm
by samaneh
Dear Daniele,
Thank you for your reply.
I did it and I tried for different indexes.
The output weight file for one of the bright excitons
does not print the bands or kpoints for transitions?!
(attached file)
while this problem did not occure for other
transitions!!
Do you know why this happens?
Re: yambo-4-0-2
Posted: Tue Sep 27, 2016 6:15 pm
by Daniele Varsano
Dear Smanaeh,
this happens because none of the eh transition dominates, i.e. it is bigger than 5%.
# Electron-Hole pairs that contributes to Excitonic State 2838 more than 5%
This means that many transitions combine each with a very small weight.
If you want to look at them you can modify the source and recompile:
ypp/excitons/excitons_amplitudes.F
Code: Select all
179 if (A_weight(neh)<min_weight*5._SP) cycle
change 5 to 2 if you want 2% etc.
Best,
Daniele