[CP2K-user] [CP2K:20769] The pseudopotential and basis set

[Hanaa Sari]

Dear CP2K users,

I am currently running a cell  optimization of Ruthenium using the DFT 
method with GTH pseudopotentials (GTH-PBE-q16) and the PBE functional, 
along with the DZVP-MOLOPT-SR-GTH basis set (input file attached).

Could you kindly advise if these choices are appropriate for my 
calculations, or would you recommend a better alternative?

Thank you in advance for your guidance.

Best regards.

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