[CP2K:4633] restarting NEB calculations.

[Zhendong Guo]

On Thursday, September 26, 2013 at 1:39:56 PM UTC+2, Teo wrote:
>
>
> On Sep 26, 2013, at 1:31 PM, Jörg Saßmannshausen <j.sas... at ucl.ac.uk 
> <javascript:>> wrote: 
>
> > in the same directory where I done the calculation but alas! it appears 
> it 
> > started again from scratch. The file sm-scan3-1_275.restart is the last 
> restart 
> > file I got so I assumed it contains all the required information. 
> the energies that you will get from your NEB  must be identical (up to the 
> SCF convergence) to the one of the frame corresponding to the restart file. 
> Is this the case? 
>
> If not, check the keywords that control aligment.. 
> Also, not all information are stored in the restart file. For instance, 
> the DIIS vectors are not. This means that the first steps may be offline 
> regarding the gradients, but the energy of the first point MUST be 
> identical to the one of the frame when restart was written. 
>
> > If I cannot restart it that way, and as I am close to the convergence 
> > criteria, can I simply use the last frames and use that as a starting 
> point? I 
> yes 
>
> Teo

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