[CP2K:9092] Re: Problem CELL_OPT

[carlo antonio pignedoli]

Ciao Matthias,
I will try, but I will also try to switch back to 4.0
version to check if it is a problem of the system
or a problem of the 5.0.

I did many many cell_opt in the past and never had this problem

I will update you, thank you very much


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
>>
> --
> 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+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170613/5eb4aa65/attachment.htm>