cp2k geometry optimization energy not decreasing

[Raghav]

Thanks your suggestions worked

On Thursday, 28 June 2018 01:28:15 UTC+5:30, Matt W wrote:
>
> Nothing is badly wrong at a quick look. But there are a some things in 
> your input that could be improved. 
>
> I think the most important thing is to improve your forces  - use a larger 
> CUTOFF value, this 
> <https://www.cp2k.org/events:2018_summer_school:converging_cutoff> might 
> be helpful. 
>
> Use a better minimizer, especially if you restart from near the minima 
> already found - I'd suggest removing all the GEO_OPT options to use the 
> default BFGS optimizer.
>
> Just for efficiency, you don't need such a large box, I don't think. 5 
> angstrom away from any atom should be enough.
>
> Matt 
>
>
> On Wednesday, June 27, 2018 at 7:13:02 PM UTC+1, Raghav wrote:
>>
>> Dear cp2k users,
>>
>>                         I am doing geometry optimization of a 
>> configuration but the ENERGY is stuck at a value and is not decreasing and 
>> the calculation is running like this and not getting finished. Am I doing 
>> something wrong?? Need help.
>>
>>
>>
>>  *******************************************************************************
>>  ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       
>> 1        ***
>>
>>  *******************************************************************************
>>
>>  --------  Informations at step =   253 ------------
>>   Optimization Method        =                   SD
>>   Total Energy               =      -361.6413293878
>>   Real energy change         =         0.0000000001
>>   Decrease in energy         =                   NO
>>   Used time                  =              185.503
>>
>>   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              =         0.0006486901
>>   Conv. limit for gradients  =         0.0004500000
>>   Conv. for gradients        =                   NO
>>   RMS gradient               =         0.0001373171
>>   Conv. limit for RMS grad.  =         0.0003000000
>>   Conv. in RMS gradients     =                  YES
>>  ---------------------------------------------------
>>
>> With regards
>> Raghav
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180628/99314f9b/attachment.htm>