[CP2K-user] [CP2K:17718] Are results trustworthy?

[mdsimula...@gmail.com]

Hello,

I have been trying to optimize a bulk CuO using PBE and PBEsol with D3.  
I've tried GPW and GAPW with various combinations of basis sets, kpoints 
and broken symmetry and have not been able to match the optimized geometry 
from VASP.

The goal is to study adsorption onto the CuO surface.  I'm wondering, if I 
constrain the CuO slab in the experimentally determined coordinates and 
cell length/angles, if the adsorption results would be trustworthy?

Overall, I must admit, that I'm somewhat surprised and disappointed in 
CP2K's lack of ability to match both experimentally and calculated 
results.  So again, my real question is, can the results be trusted, given 
that I have been unable to recreate the first step of the process?

Best regards,
Frank


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