I'm running a Geometry Optimization with DMol3 (Materials Studio) on 2D MXene (V2C). At the V2C structure, I doped oxygen atoms and optimized them to the V2CO2 structure. Then I created an oxygen vacancy, But upon optimizing this new Ov/V2CO2 structure the jobs fail with an error showing that the SCF is not converging.

Simulation Details:

Smearing: 0.005 Hartree with 1*e-6 SCF tolerance.

Grimme Method for DFT-D correction was employed.

BFGS algorithm is used with the 4.4 DNP basis set. (attachments available)

Error Details:

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel

or modify/delete "Occupation Thermal" in the input file.

You may also need to change spin or use symmetry.

Note: Tried changing the values but the error keeps occurring

Files attached: Ov-V2CO2.input.txt (input file), Ov-V2CO2.outmol.txt (output file)