ABINIT Discussion Forums

Sorry for the delayed reply. I have used a variety of parallelization strategies to see if it had something to do with that, but the dropping behavior is consistent across all parallelization methods, as well as on a different computer. The structure in my input file was with some applied strain, so...

So I have tried quite a few things to test this, but nothing seems to change the optical behavior so far: I don't see any difference between the ngfft recommended for the strains where the intensity drops compared to the normal cases, at least none that corresponds to the dropping in intensity. I ha...

Sorry about not being explicit enough. I am running the Optic executable in ABINIT 8.0.8 to do the Second Harmonic Generation calculations, and the problem I am experiencing is when I calculate the second harmonic as a function of strain, the intensity of the second harmonic has discontinuous drops ...

Hello. I have been performing second harmonic calculations as a function of strain for monolayer materials and have been getting some strange results that do not agree with other codes that do not use the Berry phase to calculate Chi^(2). My procedure has been as follows: I start with a basic self c...