[CP2K-user] [CP2K:16665] Re: AIMD Simulation of water

[Niharendu Choudhury]

Any update about using following vdW potential with scan functional and 
scan PP?

&vdW_POTENTIAL
Dear All Experts,

        DISPERSION_FUNCTIONAL PAIR_POTENTIAL

        &PAIR_POTENTIAL

           R_CUTOFF 40.0

           TYPE DFTD3

           D3_SCALING 1.0 1.324 0.0

           PARAMETER_FILE_NAME            dftd3.dat

!           REFERENCE_FUNCTIONAL SCAN

        &END PAIR_POTENTIAL

      &END vdW_POTENTIAL


Please comment if it is okay or any better way dir vdW is required for 
water with SCAN?

Best regards

Niharendu Choudhury





On Tuesday, March 1, 2022 at 1:55:09 PM UTC+5:30 Niharendu Choudhury wrote:

>
> Dear All Experts,
> For bulk water I want to use GPW with SCAN and SCAN optimized pp as found 
> at 
> https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL.
>
> What should be the vdW potential? Is the following ok?
>
> &vdW_POTENTIAL
>
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>
>         &PAIR_POTENTIAL
>
>            R_CUTOFF 40.0
>
>            TYPE DFTD3
>
>            D3_SCALING 1.0 1.324 0.0
>
>            PARAMETER_FILE_NAME            dftd3.dat
>
> !           REFERENCE_FUNCTIONAL SCAN
>
>         &END PAIR_POTENTIAL
>
>       &END vdW_POTENTIAL
>
>
> Please comment if it is okay or any better way dir vdW is required for 
> water with SCAN?
>
> Best regards
>
> Niharendu Choudhury
>
>
>
> On Thursday, February 17, 2022 at 2:51:45 PM UTC+5:30 Niharendu Choudhury 
> wrote:
>
>> Thanks Ivan, for your prompt help and for referring to  such an excellent 
>> review, which currently I am going through.
>> I'll try to run with SCAN and if any further difficulty appears, I will 
>> write to the list again.
>>
>> Best regards
>> Niharendu Choudhury
>>
>> On Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 
>> igladi... at gmail.com wrote:
>>
>>> Hi 
>>> yes CP2K with SCAN is possible, see
>>>
>>> https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ
>>>
>>> There are also the pseudopotential for SCAN
>>>
>>> https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ
>>>
>>> Regarding DFT for water, you can start from here
>>>
>>> https://doi.org/10.1063/1.4944633
>>>
>>> Hope it helps
>>>
>>> Ivan
>>>
>>>
>>>
>>> On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 nihar... at gmail.com 
>>> wrote:
>>>
>>>> Dear experts,
>>>> I found (PNAS 114, 10846-10851 (2017)) that SCAN (strongly constrained 
>>>> and appropriately normed) functional is very good for water properties. Do 
>>>> we have this option in CP2K?
>>>>
>>>> Can anybody suggest me (any review or so) regarding which functional is 
>>>> the best for water simulations?
>>>>
>>>> Warm regards
>>>> Niharendu Choudhury
>>>>
>>>

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