[CP2K-user] Cores used in geometric optimisation of Benzene

[Matt W]

Better post the output so we can see what happened.

On Tuesday, July 2, 2019 at 7:32:47 AM UTC+1, Stuti Vora wrote:
>
> I ran the code again with a 20x20x20 box but that didn't work. I 
> terminated the program after an hour, none of the convergence criteria had 
> been met till then.
>
> Any other suggestions as to what could be the problem? I ultimately plan 
> to use the same code to optimize a IL-water system. 
> Also, how can I check if cp2k is installed correctly? Though I don't think 
> installation is the problem, I was able to optimize a water molecule 
> without any problems.
>
> Stuti
>
> On Saturday, 29 June 2019 00:27:49 UTC+5:30, Matt W wrote:
>>
>> Ah, well you need to put it in a much bigger box then. 10x10x10 A 
>> minimum. There are more things to do to get a truly isolated molecule, but 
>> that would give you 95%. I suspect that might fix some of the problems you 
>> have.
>>
>> Matt
>>
>> On Friday, June 28, 2019 at 5:35:10 PM UTC+1, Stuti Vora wrote:
>>>
>>> Hi Matt, 
>>>
>>> Well, I think its running currently, is there anyway I can check if its 
>>> not?
>>> Also, its not a crystal, just a simple molecule.
>>>
>>> Stuti
>>>
>>>
>>>>>
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