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Why is the SCF not Converging on a structure with oxygen vacancy...
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Posted by
Louis Kam Lau
Why is the SCF not Converging on a structure with oxygen vacancy...
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 panelor 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 occurringFiles attached: Ov-V2CO2.input (input file), Ov-V2CO2.outmol(output file)
