[CP2K-user] [CP2K:22370] CP2K for Geometry Optimization of Rare-Earth Systems

[Rubee Soni]

Dear All,

Can we use CP2K for the geometry optimization of a system containing a 
rare-earth atom? I would like to optimize the geometry of a molecule 
containing one rare-earth element adsorbed on a surface. The calculations 
would need to include DFT+U to properly describe the highly localized 
electrons of the rare-earth atom.

The systems I am interested in range from approximately 500 to 1500 atoms. 
In addition to geometry optimization, I am also planning to perform STM 
simulations of these systems. Would CP2K be suitable for carrying out both 
the geometry optimization and subsequent STM simulations for systems of 
this size?

Thank you.

Best,

Rubee

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