[CP2K:5296] problem with NEB calculation

[Emile Maras]

Ok thanks for your reply. That's one thing which is now clear for me.
I was not sure weather I needed to add the initial configuration as a
replica since I also specified the initial configuration in the topology
section. I actually did try with the initial configuration as Replica but
it did not work any better. I actually get the exact same outputs.
It seams that there is another mistake somewhere...




On Tue, May 6, 2014 at 6:47 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> you need to have two &REPLICA sections..
> Something like:
>
>
>
>     &REPLICA
>       COORD_FILE_NAME  Start.xyz
>     &END
>     &REPLICA
>       COORD_FILE_NAME  End.xyz
>     &END
>
> On 06 May 2014, at 11:06, Emile Maras <e1000... at gmail.com> wrote:
>
> Hello.
>
> I am trying to run a NEB calculation but it does not work.
> I bet I have a silly mistake in my input file. The problem is that I do
> not get errors in the output file so I do not really know what to do.
> I enclose my input file. As output I get the standard output (NEB.out), 8
> TiO2-M1-BANDxxx.out files which are empty, 8 TiO2-M1-r-0.out files (I
> enclose one of them).
>
> I would appreciate if anybody can spot what is wrong in my input file.
>
> Thank you
>
> Emile
>
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> <Cp2kInputFile.in><NEB.out><TiO2-M1-r-0.out>
>
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