[CP2K-user] [CP2K:20153] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions

[xyfeng]

Thanks for your response! This is my input file. The force calculated is 
about twice larger than that of vasp results(PAW-PBE)
On Tuesday, April 30, 2024 at 8:08:09 PM UTC+8 Marcella Iannuzzi wrote:

> Hi ..
> The provided information are very limited, but, if you are using GPW,
>  it is possible that the PW cutoff  is too low for Mg.
> Regards
> Marcella
>
>
>
> On Tuesday, April 30, 2024 at 11:32:20 AM UTC+2 xyfe... at gmail.com wrote:
>
>> Dear all, I am trying to use cp2k for the molecular dynamics of Mg2+ 
>> solution systems, but the calculated forces of Mg are too large and not 
>> very good.I suspect that it's because the basis set I chose 
>> (DVZP-MOLOPT-SR-GTH) doesn't describe larger systems well.
>> So, Is there any recommended basis sets suitable for magnesium ion 
>> solution system that can balance accuracy and cost?
>>
>

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