NEB calculations - energy ?

[Mathilde IACHELLA]

Hi Marcella,

Thank you for your quick answer ! 
I did not fix the first and last images, in fact. Is there a keyword that 
allows it ? 
Thank you again 

Mathilde 

Le jeudi 23 mars 2017 11:17:20 UTC+1, Marcella Iannuzzi a écrit :
>
> Hi Mathilde,
>
> Are the end geometries fixed or allowed to change?
> If they are allowed to change, this would  explain why the energy also 
> changes. The optimisation of the NEB's beads is affected by the NEB's 
> conditions.
> Kind regards 
> Marcella
>
> On Wednesday, March 22, 2017 at 2:49:49 PM UTC+1, Mathilde IACHELLA wrote:
>>
>> I'm using CP2K since 4 months now and I performed NEB calculations. I 
>> wondered that the energy for the initial and final replica are different 
>> from the energies of the same structures found by geometric optimizations 
>> (with the same pseudopotential, same basis set, same functional ...). The 
>> difference is around 0.3 eV (~0.01 a.u.)
>> Does someone have an explanation to this ? Is it just because of the 
>> convergence/accuracy of the system ? 
>>
>> Thank you in advance, 
>>
>
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