[CP2K-user] [CP2K:20152] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions

[Marcella Iannuzzi]

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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