[CP2K-user] [CP2K:16673] AIMD Simulation of water

[Niharendu Choudhury]

Thanks Prof. Kühne  for your valuable comments.

Regards
Niharendu Choudhury

On Sunday, March 6, 2022 at 9:38:04 PM UTC+5:30 tkuehne wrote:

> Dear Niharendu Choudhury, 
>
> the bare SCAN functional (without Grimme’s dispersion correction) is able 
> to reasonable well describe intermediate-ranged vdW interactions. 
> A manifestation of that is the particle density is already rather well 
> reproduced contrary to most other semi-local XC functional. Since IMHO, 
> the impact of Grimme’s dispersion correction is mainly on water’s density, 
> it’s relevance when using the SCAN functional and obviously also 
> for NVT simulations is much reduced. The good agreement with joint 
> x-ray/neutron diffraction experiments, however, is mainly due to the use 
> of elevated temperature, which is rather well known to mimic nuclear 
> quantum effects. 
>
> Greetings, 
> Thomas Kühne
>
> Am 06.03.2022 um 08:41 schrieb Niharendu Choudhury <nihar... at gmail.com>:
>
> Thanks Prof. Hutter for your interesting reply. My basic question is 
> whether vdW correction  is required at all with the SCAN
> functional? Why I am asking this is because, even without using vdW 
> correction, SCAN gives (see  PNAS 114, 10846-10851 (2017)) exceptionally
> good g(r) and other properties of water at 330K. 
>
> Isn't it that SCAN already includes vdW correction  required for at least 
> water an aqueous systems?
> Please comment.
>
> Best regards
> Niharendu Choudhury
>
> On Friday, March 4, 2022 at 2:32:08 PM UTC+5:30 jgh wrote:
>
>> Hi 
>>
>> There are by now many variations of the SCAN functional, some use an 
>> empirical vdW correction, 
>> some don't. Many different variations have already be used for water 
>> simulations. 
>> You need to go through the literature and pick the one you prefer. 
>>
>> regards 
>>
>> Juerg Hutter 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Niharendu Choudhury <nihar... at gmail.com> 
>> Sent: Friday, March 4, 2022 7:59 AM 
>> To: cp2k 
>> Subject: [CP2K:16665] Re: AIMD Simulation of water 
>>
>> 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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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
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