[CP2K:5249] problem with NEB calculation

[Teodoro Laino]

Without the full input (including the needed files to run it, geometries etc..), it is difficult to say..

On 07 May 2014, at 09:34, Emile Maras <e1000... at gmail.com> wrote:

> 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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