Hi,

I have been running a job for an organic adsorped onto a Pd(111) surface. The file completed using geometry optimization.

However, when I attemt to run another job, say "Energy" calculation with frequency for partial hessian (HessianAtoms), the job failed.

Eoor message:

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.

The only change that was made was to switch "Geometry Optimization" to "Energy" and checking "Frequency" in the properties tab.

I have added the calculation file for clarification.

Regards,
Tao Chen