[CP2K-user] [CP2K:16648] Re: AIMD Simulation of water

Niharendu Choudhury niharc2007 at gmail.com
Tue Mar 1 08:25:09 UTC 2022

Dear All Experts,
For bulk water I want to use GPW with SCAN and SCAN optimized pp as found 

What should be the vdW potential? Is the following ok?




           R_CUTOFF 40.0

           TYPE DFTD3

           D3_SCALING 1.0 1.324 0.0

           PARAMETER_FILE_NAME            dftd3.dat




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 

> 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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