SHG_large_value

[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!

[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

[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

[sanoj]

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

[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