[CP2K-user] [CP2K:16754] A positive binding energy of SO2 in Co-MOF-74

[D Y]

Dear developers,

Recently, I used CP2K to calculate the binding energy of SO2 in 
Co-MOF-74-Co material, the binding energy was defined as E=E(ab)-E(a)-E(b), 
where the E(ab), E(a) and E(b) are the energy of SO2-MOF-74 unit, MOF-74, 
SO2, respectively. However, the calculated binding energy is a positive 
value, rather than a negative value if calculated rightly.

On the one hand, I have tested the ground spin state (simple spin 
multiplicity=1 and spin polarized state) before performing calculation, and 
the results shows that the spin polarized state is the true ground state 
with lower energy, and the spin population over different Co atoms seems 
right. Finally, the TZVP-MOLOPT-GTH basis set is used for energy 
calculation. On the other hand, I have also tested the binding energy with 
a simple spin multiplicity equal to 1, but the result also shows a positive 
value, so I don’t know what is going on my calculations, could you help me 
to fix this problem? The related input files have been attached below.

Note: the **-uks.inp means spin ploarized calculatoin

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