[CP2K:5301] problem with NEB calculation

[Emile Maras]

Perfect, it seems to work now.
I have to say that I am quite new to DFT and I started with a setup that
someone gave me. I did not realize that a cutoff of 800 Ry was very high.

Thank you for your help


On Thu, May 8, 2014 at 8:55 AM, Teodoro Laino <teodor... at gmail.com>wrote:

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