[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
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:
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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
> 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).
>
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