Dear everyone,
I’m unable to match the data in the literature (PHYSICAL REVIEW RESEARCH 4, L022022 (2022)) when using exciting to calculate SHG. This is my input file, which is used to calculate the result with a broadening of 0.1eV and a scissors correction of 1.23eV (without SOC). Could someone take a look and see why this is the case? I would really appreciate it!
input.xml (1.5 KB)
TOTENERGY.OUT (462 Bytes)