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4

OK, I do not want to be that guy, but I will be that guy. Some general remarks You should plan better your calculation projects. You got 129 SCF cycle calculated in about 3 days. Even if this converges and everything goes right, it can easily take a month to complete a single “opt freq” calculation. That is way too much time to “just trying out something” ...


4

I didn't deal with perovskite before, but I got this problem when I used metal atom in my complex. So, from my point of view, I think your calculation needs more cycles to get converged so what about increasing the number of cycles using keyword SCF(MaxCycle=1000) and if it didn't work well, you can use keyword SCF=XQC. XQC means you will use quadratically ...


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