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

Nicholas Winner nwinner at berkeley.edu
Wed Feb 1 05:41:46 UTC 2023

```If you require more than 200 optimization steps, lets say 300 total, then

&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:
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> * ******************************************************************************* ***
>                 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
>         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
>         ****
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> 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.
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> 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).
>

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