[CP2K:5298] problem with NEB calculation

[Emile Maras]

Here is the input file and the structures.
The basis_set and potential are standard ones so you just need to change
the path.
I don't think that you need anything else.

Thanks a lot for your help

Emile



On Wed, May 7, 2014 at 11:41 AM, Teodoro Laino <teodor... at gmail.com>wrote:

> 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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