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I am wondering if others find that the solvation steps within the SCF loop take longer than the DFT steps. I'm trying to decide if this makes sense computationally or if the efficiency of the code could/should be improved.
The text was updated successfully, but these errors were encountered:
I am having a similar issue/concern, my job takes 500 steps, still not shown the sign to be close to convergence.
This is a transition metal oxide surface and I am interested in water solvation energy.
Is there a way or a method to make it converge quickly ?
Thanks .
I am wondering if others find that the solvation steps within the SCF loop take longer than the DFT steps. I'm trying to decide if this makes sense computationally or if the efficiency of the code could/should be improved.
The text was updated successfully, but these errors were encountered: