[CP2K-user] [CP2K:18399] Geometry Optimization stops after 200 iterations

Kusum Kumari itskusumid at gmail.com
Wed Feb 1 05:16:23 UTC 2023

Dear Cp2k community
I am a novice to cp2k software, and i have been trying to optimize a 
structure using cp2k but after 200 iterations it gives this result:

* ******************************************************************************* *** 
                BRENT   - NUMBER OF ENERGY EVALUATIONS :       1       
 *** ******************************************************************************* -------- 
 Informations at step =   200 ------------  Optimization Method        =   
                SD  Total Energy               =     -4001.5866174143  
Internal Pressure [bar]    =       120.9667651938  Real energy change       
  =         0.0000065669  Decrease in energy         =                   
NO  Used time                  =              215.869  Convergence check :  
Max. step size             =         0.0000000000  Conv. limit for step 
size  =         0.0030000000  Convergence in step size   =                 
 YES  RMS step size              =         0.0000000000  Conv. limit for 
RMS step   =         0.0015000000  Convergence in RMS step    =             
     YES  Max. gradient              =         0.0011394985  Conv. limit 
for gradients  =         0.0004500000  Conv. for gradients        =         
          NO  RMS gradient               =         0.0001518928  Conv. 
limit for RMS grad.  =         0.0003000000  Conv. in RMS gradients     =   
               YES  Pressure Deviation [bar]   =        20.9667651938  
Pressure Tolerance [bar]   =       100.0000000000  Conv. for  PRESSURE     
 YES --------------------------------------------------- *** MAXIMUM NUMBER 

This occurs in all cases where I am taking a metal organic framework, but 
the optimization is complete in case of small molecules and is fine.

I have also attached input and xyz file below

Can anyone suggest me a possible suggestion for the COMPLETE GEOEMTRY 
Any help will be highly appreciated. 
Thanks and Regards
Kusum (INDIA).

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