[CP2K-user] [CP2K:20154] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions

[Marcella Iannuzzi]

Hi

The basis set for Mg that you are using contains an exponent of 30, for 
which the cutoff of 400 Ry is much too small.
In this case it is probably better to switch to GAPW.
Anyway I would suggest to use PP and BS in the UZH libraries, which are 
currently the best performing MOLOPT settings.

Regards
Marcella



On Tuesday, April 30, 2024 at 4:05:03 PM UTC+2 xyfe... at gmail.com wrote:

>
> 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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