luminescence calculation

[SAM]

Dear Claudio,
thank you very much for these details, I think that for my part the difficulty in calculating the finished difference is now clear.
I would like to know the value of *du = o.1 or Maximum Residual Value = 0.38659E+01*.
Now to calculate the luminescence we will do the sum over the 12 dipoles, right?
The numerical implementation for calculating luminecence as indicated in the formula would be a little complicated for me but I will try and get back to you.

SAM
PhD student at University of Lome

[Jerry]

Dear Experts,
I try to get el-ph matrix elements by yambopy.
First I learn yambopy by 'Yambopy tutorial: Yambo databases'. But when I want to generate ndb.elph_gkkp_expanded*. I need to run

Code: Select all

yambopy gkkp -nscf ../ELPH_saves/QE_saves/hBN.save -elph ../ELPH_saves/QE_saves/elph_dir --expand

but I got warning

(yambopy) [2200011421@wm1-login01]~/yambo520/yambo-5.2.0/examples/databases_yambopy/ELPH_saves/QE_saves% yambopy gkkp -elph elph_dir -e
reading gkkp
expanding gkkp in the full BZ
[WARNING] First attempt didn't work. Retrying with UseQindxB
expanding gkkp in the full BZ

and i don't get ndb.elph_gkkp_expanded*.
I don't know where is the problem.
Thanks and Regards,
Jerry,
Peking University,
Beijing,
China

[palful]

Dear Jerry,

The automatic generation of el-ph matrix elements via yambopy is useful, but it relies on everything working in the underlying yambo executables and QE calculations.

Before using it, I would suggest to first try and generate the electron-phonon matrix elements in a more step-by-step way, e.g. following this tutorial: https://www.yambo-code.eu/wiki/index.ph ... n_Coupling.

Check if everything works and you can obtain the matrix elements in this way.

Cheers,
Fulvio