Dear Professor,

Thank you for confirming and clarifying this. For LiNbO3, the prefactor brings the result closer to the values reported in the articles. I will also test other systems.

Thanks once again.
Best regards,
Rubén Fritz.

Hi,

Thanks. Yes, Fisrt this is the first paper: https://doi.org/10.1002/pssb.202300051.

Here is the Electronic contribution to SHG and EO output file.
Electronic.out

This is the BETAVIB part.
BETAVIB.out
Best.

Rubén Fritz.

Hi,

I am trying to reproduce the results of an article that specifically focuses on LiNbO3. When using the 'BETAVIB' option, the manual states that the estimation is performed via "d", and the result is printed in the output as:

" VIBRATIONAL POCKELS TENSOR, FREQ.=

DIRECTION CHI(2)"
And

VIBRATIONAL SHG TENSOR, FREQ.=

DIRECTION CHI(2)

But in this article https://onlinelibrary.wiley.com/doi/full/10.1002/pssb.20230005, they (or maybe I misunderstood) said they compute beta using crystal17, and the same is true in this one: https://www.sciencedirect.com/science/article/pii/S0927025623005232. Also, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.045140 seems to follow the same rule.

I want to clarify which term is printed in the output file "Using" BETAVIB, and in what unit it is printed?.

Best.
Rubén Fritz.