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

Stuti Vora voras... at gmail.com
Wed Jul 3 04:25:07 UTC 2019

The code ran for two hours and then was terminated. 

On Tuesday, 2 July 2019 16:59:12 UTC+5:30, Matt W wrote:
> 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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