[CP2K-user] [CP2K:16916] Re: Converge problem with nanoparticle calculation

[Sam Broderick]

Hi WT S

While 13 atoms doesn't sound like a lot, many transition elements have a 
lot of valence electrons and higher order obrital shapes. As a result, your 
matrices are very large due to the number of basis functions needed.

To be quite honest, I am having trouble with my calculations, too. Your 
&MGRID CUTOFF seems low...

Kind Regards
Sam

On Friday, October 5, 2018 at 5:34:52 PM UTC+2 WT S wrote:

> Dear all CP2K developers and users,
>
> First of all, I am a totally new user of CP2K.
>
> I am trying to use the CP2K to do some geometry and energy calculations on 
> small cobalt nanoparticles, the first one I started is the smallest 
> icosahedron with 13 atoms. However, I just cannot get my calculation 
> converged, the best situation I got now is the energy change stuck around 
> 1E-01. Please see my input files, I am not sure where is the problem.
>
> Another problem is that my calculation uses too many memory, it usually 
> requires more than 130g memory to run, not sure whether it is a problem or 
> not.
>
> Best
> WT S
>

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