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SHG_large_value
Posted: Sun Mar 02, 2025 7:31 pm
by sanoj
Hi Everyone,
I am trying to calculate SHG for Zn based structure. I get much larger (in the order of 10^7) value for SHG (field applied is 100). I have done with other structures and I get reasonable result.
I have attached scf.in, nscf.in, r_setup and other files for the reference. Thank you in advance!
Re: SHG_large_value
Posted: Tue Mar 04, 2025 10:32 am
by sohan
Dear Sanoj,
Do u have any idea regarding this following query?
if I want to calculate G0W0 BSe SHG for band range of 6-24 (is converged for IPA), do I need to calculate QP corrections and collisions for same range or I don't require to take this large range for them?
thanking you,
sohan
Re: SHG_large_value
Posted: Wed Mar 05, 2025 11:34 am
by claudio
Dear all
in reply to your questions:
> if I want to calculate G0W0 BSe SHG for band range of 6-24 (is converged for IPA), do I need to calculate QP corrections and collisions for same range or I don't require to take this large range for them?
you can calculate GoWo correction in the cell with symmetries then Yambo will expande the database in the cell with less symmetries in the FixSymm folder.
For the collisions you have to calculate them in the cell with less symmetries.
> I am trying to calculate SHG for Zn based structure. I get much larger (in the order of 10^7) value for SHG (field applied is 100). I have done with other structures and I get reasonable result.
regarding this question a k-grid 6x6x6 is too small, pleas try at least with the 10x10x10 to get reasonable results and let us know
best
Claudio
Re: SHG_large_value
Posted: Thu Mar 06, 2025 12:46 pm
by sanoj
claudio wrote: ↑Wed Mar 05, 2025 11:34 am
regarding this question a k-grid 6x6x6 is too small, pleas try at least with the 10x10x10 to get reasonable results and let us know
Dear Claudio,
I did the calculation with 12x12x12 and I still get a large value. I have attached the new files for your reference.
Best,
Sanoj
Re: SHG_large_value
Posted: Thu Apr 10, 2025 11:06 am
by claudio
Dear Sanoj
please have a look here:
we make a new tutorial on how to calculate non-linear response at the TD-aGW (called also TD-HSEX) approximation
https://wiki.yambo-code.eu/wiki/index.p ... X,_TD-BSE)
may you reproduce this tutorial? then you follow the same steps for your systems
please use the last version of Yambo that you can download here:
http://www.attaccalite.com/tutorials_yambo/yambo.zip
best
Claudio