ADDED_MOS error for Pd(111) slab: not enough MOs

[Jerry Tanoury]

Dear Forum,

I am running a initial optimization of a Pd(111) supercell for subsequent use a surface for hydrogenation studies.  I generated an initial 3x3x2 supercell using molSimplify and I am running a GEO_OPT calculation to optimize the structure (vs. using MD).  I am getting an error about my ADDED_MOS when I use SMEARING.   Ihave increased the number of MOs from 15 to 1000 and still get the same error message.  I have attached my input and output files.  What am I missing?

Additionally, is it better to optimize the structure running a GEO_OPT or MD calculation?

Thank you for your help,

Jerry

[Jerry Tanoury]

Dear Forum,

Problem solved.  I had forgotten to explicitly add my basis set to the input file.

Thank you,

Jerry

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