Dear Sir,
There are lot'f of talk about the convergence in this forum, and I got a lot of help, but I still want to know: what we do next after we change the parameters ? Hope to get some guide on how to adjust the model.
Generally, we first do the scf, if it did not work, shown " over step", we changed the parameters, such as electron T, K-point, and Cut-off energy. Many times, it worked, scf accomplish. But sometimes, the scf fail, then what we do ? put the script to wastebin, or some other effort we can do ?
Take the attachments for example, this model stimulate the STM process, the central part is water layer. first, scf over_step, change the parameter, over_step again. So, there must be some problem on my model, how to deal with this situation?
Thank you.