Dipole correction needs more vacuum space above the surface

[ASSIDUO Network]

Hey everyone. I am trying to perform a geometry optimization of the adsorption of CO onto Au (6 layers in total). When I perform the simulation without additional dipole correction, the following input file runs fine, however, when I include a dipole correction, I get the following error message:

"Dipole correction needs more vacuum space above the surface"

I've gone as far as increasing the vacuum space above the surface from about 15 A to 45 A, and I still get the error message.

Any help would be appreciated.

Much appreciated,
Lenard

[Marcella Iannuzzi]

Dear Lenard

I could run your input without problem, using

ABC 5.90026 5.90026 50

and removing SYMMETRY HEXAGONAL

Regards

Marcella

[Lenard Carroll]

Did it finish? Because mine goes on for a while, I even complete a few SCF iterations.

Why remove the symmetry hexagonal?

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[Marcella Iannuzzi]

I did not wait until it finishes, I thought the problem was immediately occurring 

I just removed it, because the cell is already defined by the lattice vectors

Marcella

[Lenard Carroll]

It does not happen immediately, in fact it runs for several hours before it occurs. 

Secondly, even though I specified the coordinates, would the exclusion for the symmetry not mess up the PBC?

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[Marcella Iannuzzi]

The PBC will not be messed up

Did you check the coordinates when the problem occurs?

[Lenard Carroll]

Nope, but I am re-running it. I will check it when that finishes, if it is available.

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[ASSIDUO Network]

I decided to check out removing symmetry on a computation that was successful (as a comparison). This computation run 100% fine before and I got no errors.

But now it didn't finish and gave me the "Dipole correction needs more vacuum space above the surface" error.