[CP2K-user] [CP2K:17120] Re: metadynamics for H2, wrong curve

[Laura Bonometti]

Dear Marcella,

Thank you very much! Now it's clear, I didn't consider it. Thank you.

Regards,
Laura

Il giorno venerdì 10 giugno 2022 alle 15:44:55 UTC+2 Marcella Iannuzzi ha 
scritto:

>
> Dear Laura
>
> The simulation box has L=10,  but the atoms are moving to distances larger 
> than L/2, which cannot be described correctly by the model,
> even with PERIODIC NONE conditions. 
> Regards
> Marcella
>
>
> On Friday, June 10, 2022 at 2:41:44 PM UTC+2 laura.b... at edu.unito.it 
> wrote:
>
>> Hi everyone,
>>
>> I was trying to simulate the H2 dissociation with metadynamics in CP2K so 
>> I set up the input attached below (h2_noconstrained.inp). (In this input 
>> the number of steps is set to 10000, but then I increased them up to 20000 
>> from the restart file). Then, I integrated the gaussians with graph.popt 
>> and for the first 9000 steps the curve was okay, but then new unexpected 
>> minima appeared (see figure).
>> Is there something wrong in my input? 
>>
>> Thank you,
>> Laura
>>
>
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