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Re: Convergence study issue
Posted: Fri May 07, 2021 12:00 pm
by Daniele Varsano
Dear Marzieh,
in this case it is enough to converge the gap as you are interested in energy differences.
Best,
Daniele
Re: Convergence study issue
Posted: Fri May 07, 2021 12:16 pm
by Marzieh
Dear Dnaiele,
Sorry for asking again to be sure:
Then can I take NGsBlkXp=7 and BndsRnXp=300 as converged values for continuing of the calculation or?
Best,
Marzieh
Re: Convergence study issue
Posted: Fri May 07, 2021 12:26 pm
by Daniele Varsano
Dear Marzieh,
I would say yes, they are pretty converged.
Best,
Daniele
Re: Convergence study issue
Posted: Tue May 11, 2021 9:24 am
by Marzieh
Dear Daniele,
As I mentioned before I want to use gw correction in BSE and SHG calculations (for LiNbO3).
I am writing to ask you if ppa is enough or do I need to do this part :Beyond the plasmon pole approximation: a full frequency approach - real axis integration to see what happens (it effects on the result or no)?
I am asking because it takes time to do this part.
Best,
Marzieh
Re: Convergence study issue
Posted: Tue May 11, 2021 9:42 pm
by claudio
Dear Marzieh
the non-linear part of the code use the GW correction on the energies to modify the Hamiltonian,
usually the ppa is enough to have good GW corrections.
best
Claudio