[CP2K-user] [CP2K:18400] Re: Geometry Optimization stops after 200 iterations

[Nicholas Winner]

If you require more than 200 optimization steps, lets say 300 total, then 
add the following:

&MOTION
  &CELL_OPT
    KEEP_SYMMETRY
    OPTIMIZER CG
    MAX_ITER 300
  &END CELL_OPT
&END MOTION

On Tuesday, January 31, 2023 at 9:16:23 PM UTC-8 itsku... at gmail.com wrote:

> 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 
> <(586)%20617-4143>  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 
> OF OPTIMIZATION STEPS REACHED *** ***        EXITING GEOMETRY OPTIMIZATION 
>         ****
>
> 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 
> OPTIMIZATION.
> Any help will be highly appreciated. 
> Thanks and Regards
> Kusum (INDIA).
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5149188b-5753-41da-965a-34be97752698n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230131/3931908c/attachment.htm>