[CP2K-user] [CP2K:20333] Frames Convergent in MD but Not in Separate SCF Calculations

[Qiming Xie]

Dear CP2K experts,

I hope this message finds you well. I am writing to seek your assistance 
regarding an issue I encountered while using CP2K for molecular dynamics 
(MD) simulations.

After performing 20,000 steps of MD simulations, I extracted 50 frames and 
carried out separate SCF calculations to check for convergence. However, I 
found that not all frames converged as expected. I would appreciate any 
insights you could provide regarding this issue.

   1. 
   
   For frames that do converge, the convergence speed during the MD 
   simulations often achieves convergence within one OUTER_SCF step. However, 
   when performing separate SCF calculations, it often takes more than three 
   OUTER_SCF steps to converge. According to the gudieline, the MD process can 
   automatically utilize the wave functions from previous structures to 
   extrapolate the initial guess wave function for the current step, which 
   seems reasonable.
   2. 
   
   However, I have encountered about 10 frames where the separate SCF 
   calculations do not converge. Could this be related to temperature or 
   configuration?
   3. 
   
   Regarding parameter settings, I have tried to keep the SCF and MD 
   calculations as consistent as possible:
   - Theoretical method: PBE
      - Basis set and pseudopotential: DZVP-MOLOPT-SR-GTH
      - Using OT
      - EPS_SCF for Inner and Outer SCF: 10E-5
      - CUTOFF and REL_CUTOFF: 400, 50 respectively
      - MD uses CSVR thermostat with temperature controlled at 300K
   
I have attached the input and partial output files for your reference.

Thank you for your time and assistance.

Best regards, 
Xie

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