[CP2K-user] [CP2K:21957] SCF Convergence Issue in MOF/H⁺-g-C₃N₄ Relaxation with and without CDFT

[Hamideh Kahnouji]

Dear CP2K community,

I’m a new user of CP2K and I’m currently working on a geometry relaxation 
of a metal-organic framework (MOF) adsorbed on protonated graphitic carbon 
nitride (H⁺/g-C₃N₄). Although the total system is neutral, several hydrogen 
atoms are formally H⁺, and I’ve used CDFT to constrain the charge 
distribution accordingly.

However, I’m encountering persistent SCF convergence issues. I’ve tried 
several strategies, including:

   - 
   
   Increasing the electronic temperature
   - 
   
   Reducing EPS_SCF
   - 
   
   Adjusting mixing parameters
   
Despite these efforts, the SCF cycle fails to converge. To test whether the 
issue is related to CDFT, I also ran the same system without charge 
constraints, but the problem persists.

I’ve attached the input and output files for reference. If anyone has 
experience with similar systems or suggestions for improving convergence in 
this context, I would be very grateful.

Thank you for your time and support.

Best regards,
Hamideh

Example log from output (after 1400 iterations, I expect SCF not to 
converge:
------------------------------
Kerker/Diag.0.10E+00  416.5     0.59360025     -2253.4968751753 -1.02E+01
Kerker/Diag.0.10E+00  1033.6     0.59379666     -2253.6680909216 -1.04E+01
Kerker/Diag.0.10E+00  1027.0     0.59379690     -2243.2296825274  1.04E+01  
(The above log repeats for hundreds of iterations with no convergence.)

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