[CP2K:9092] Re: Problem CELL_OPT

carlo antonio pignedoli c.pig... at gmail.com
Tue Jun 13 16:08:25 UTC 2017


Hi Matthias
indeed with BFGS it realized he was already at the minimum
and stopped properly.

Probably it was just a bad case for CG

Thanks a lot..

Carlo

On 13 June 2017 at 15:39, Matthias Krack <matthia... at psi.ch> wrote:

> Hi Carlo
>
> did you try BFGS as optimizer with TYPE DIRECT_CELL_OPT instead of CG,
> since your system is not too large?
>
> Best regards
>
> Matthias
>
>
> On Tuesday, 13 June 2017 09:36:02 UTC+2, c.pignedoli wrote:
>>
>> Dear all I have a problem with CELL_OPT
>> I am using cp2k 5.0 svn 17619.
>>
>> If I do
>>
>> TYPE DIRECT_CELL_OPT
>>
>> i have in the output that Max grad is always 0.001
>> but the atoms are not moving and the job runs forever.
>>
>>
>> If I do
>> TYPE GEO_OPT
>>
>> in the several .out files of the geometry optimization steps
>> I see that Max gradient converges to my requested threshold 0.0001
>>
>> but in cp2k.out I have Max Gradinet 0.001 and the job never stops.
>>
>> Also, I would like to avoid having a .restart and a .out and a .wfn saved
>> for each step of the CELL_OPT
>> but what I specified in the cp2k.inp seems not effective.
>>
>> Can you help me?
>>
>> Kind regards
>>
>> Carlo
>>
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