[CP2K-user] [CP2K:16610] Re: AIMD Simulation of water

Niharendu Choudhury niharc2007 at gmail.com
Thu Feb 17 09:21:45 UTC 2022

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 

> 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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