[CP2K-user] [CP2K:18537] Positive Polarization energy with SCCS model

['Janson Shi' via cp2k]

Dear sir,

Sorry to bother you again. Recently, I have been bothered with SCCS model 
using cp2k software. Today, I have used the SCCS model to simulate the 
implicit solvent effect on 2D COF. However, the polarization energy was 
jumped from negative value to positive value as marked in the figures 
below. Although the calculation has been converged at last with large 
positive polarization energy.

Herein, is the positive polarization energy normal?  As far as I know, the 
solvent should decrease the potential surface of the system, so it should 
be negative.

If the simulation using SCCS model has some problem with the parameter 
setting, please give me some instructions to make it right.

The corresponding files have been attached, and many thanks for your help 
all the time.

Best regards,
Janson Shi

[image: 1678691727396.jpg]
[image: 1678691871584.jpg]

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