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

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niharendu Choudhury <niharc2007 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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