Hi there everyone, I am currently trying to geometry optimize a stack of Au (111) 2x2 surfaces, specifically by fixing the bottom 3 surfaces and relaxing the top 3.
Unfortunately, the top surfaces completely mess up and the final structure looks bad. When I turn KPOINTS on (3x3x1 or 5x5x1), it no longer happens.
Finally, when I lower the cutoff to 300, but I leave KPOINTS off, I get a good optimized geometry, but when I try to perform a CO adsorption with that optimized structure, it severely deforms as well.
Does anyone have a solution to my problem, particularly one that doesn't change the ELECTRONIC_TEMPERATURE, KPOINTS or CUTOFF. Is it the need for KPOINTS in a small structure like this that messes up the results?
I have attached all my relevant files.
Kind regards,
Lenard