[CP2K:5252] problem with NEB calculation

[Teodoro Laino]

Your input is running OK - 
maybe you’re running out of memory.. try decreasing the cutoff.. 

why 800  ?


On 07 May 2014, at 12:45, Emile Maras <e1000... at gmail.com> wrote:

> 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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> 
> 
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> <Cp2kInputFile.in><StateIni.xyz><StateFinal.xyz>

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