[CP2K-user] 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
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