[CP2K-user] Problems Running Geometry Optimization using a DZVP-MOLPT-GTH Basis Set

[Lucas Bandeira]

Dear cp2k community,

I have a problem performing Geometry Optimization using a DZVP-MOLOPT-GTH
basis set. I am calculating the adsorption energy of CO2 on a Cu slab. When
I performed the optimization of both the CO2 and the Cu slab separately,
they finished normally. However, when I try to optimize the structure with
the CO2 adsorbed on the Cu surface, the calculations finish unexpectedly.
Precisely, the calculations just go wrong when I set the force tolerance to
0.02eV/Angs, whereas when I set it to 0.024eV/Angs, they finish with no
errors. Could somebody help me to understand what is happening?

Attached is the input file I am using, the corresponding output file, and
also the error message printed.

In addition, what are the most recommended basis sets for both metals and
molecules for analyzing adsorption on surfaces? And should I use the GAPW
method or the GPW method?

Yours sincerely,

Lucas Bandeira
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