[CP2K-user] [CP2K:17000] Re: Converge problem with nanoparticle calculation

[Sam Broderick]

Quick update. I have been using Davidson, which has helped a bit. Also 
consider &XC_GRID with XC_SMOOTH_RHO and XC_DERIV.

I am trying to figure out if &VDW_POTENTIAL would help, too.

On Friday, May 6, 2022 at 10:29:31 AM UTC+2 Sam Broderick wrote:

> 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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