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

Stuti Vora voras... at gmail.com
Tue Jul 2 06:32:47 UTC 2019

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.


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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