[CP2K-user] [CP2K:14518] Re: Conflict of results

[Lucas Lodeiro]

Hi Monu,

You have to use & to open the new subsections needed.

      &XC
        &XC_FUNCTIONAL
          &PBE
            PARAMETRIZATION PBESOL
          &END PBE
        &END XC_FUNCTIONAL
      &END XC

Regards!

El mar, 12 ene 2021 a las 19:01, Monu Joy (<monuj... at gmail.com>)
escribió:

> Thank you very much for your response. Should I use it like the
> following...? If yes, I am getting an error: "found an unknown keyword
> PARAMETRIZATION in section XC_FUNCTIONAL"
>
>       &XC
>       &XC_FUNCTIONAL PBE
>         LIBXC
>         PARAMETRIZATION PBESOL
>       &END XC_FUNCTIONAL
>
>       &XC
>       &XC_FUNCTIONAL PBE
>         PARAMETRIZATION PBESOL
>       &END XC_FUNCTIONAL
>
> -Monu
>
>
>
> On Tuesday, 12 January, 2021, 04:52:44 pm GMT-5, Travis <
> polla... at gmail.com> wrote:
>
>
> Hi,
>
> Set PBEsol here,
>
> https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/PBE.html#list_PARAMETRIZATION
>
> The vdW section recognizes 'PBEsol' as an option. The same process is done
> for revPBE too.
>
> -T
>
> On Tuesday, January 12, 2021 at 4:36:05 PM UTC-5 Monu Joy wrote:
>
> Forgot to attach the input file, sorry about that.
> Please see attached.
>
> -Monu
>
> On Tuesday, 12 January, 2021, 04:21:30 pm GMT-5, Monu Joy <
> mo... at gmail.com> wrote:
>
>
> Thanks, Marcella, for the suggestions. I just increased the Z direction by MULTIPLE_UNIT_CELL
> 1 1 2. Albeit it's not yet converged, the intermediate geometries are
> reasonable (no twisting so far).
>
> By the way, I wanted to try PBESol as well but it ended up getting an
> error "invalid value for enumeration:PBESol" and when I checked the
> manual, I haven't seen PBESol so I am wondering where I am wrong in the
> input...
>
> Thanks in advance!
>
> [image: Inline image]
> -Monu
>
> On Tuesday, 12 January, 2021, 04:03:52 am GMT-5, Marcella Iannuzzi <
> ma... at gmail.com> wrote:
>
>
> Dear Monu Joy
>
> Your input seems OK.
> It might be an issue of the functional or of the pseudo potentials. Have
> you tried PBESol with cp2k?
> Things that I would test are : increasing the PW cutoff, increasing the
> system size in z, the basis sets, and maybe also another vdw.
>
> Kind regards
> Marcella
>
> On Friday, January 8, 2021 at 3:21:50 AM UTC+1 Monu Joy wrote:
>
> Hi there
>
> I have cell-optimized a MOF structure (CYCU-3
> <https://pubs.rsc.org/en/content/articlelanding/2013/ta/c2ta00030j/unauth#!divAbstract>)
> using cp2k and it converged nicely but the resultant structure looks a
> little weird, which means the ligands are kind of twisted and I thought
> that could be the minimum structure. Just to double-check, I used another
> software CASTEP but that resulted in a reasonable geometry (with respect to
> the experimental structure). This is not for a comparison between cp2k and
> CASTEP but I would like to learn where I was wrong in the cp2k input
> description/model. The input geometry and the cut-off value (925) for both
> cp2k and CASTEP are the same but CASTEP used PBESol where cp2k used PBE. In
> both cases, the Hexagonal symmetry was fixed.
>
> I know both packages are completely different in various means, especially
> pseudopotentials and plane waves, etc.
>
> Any help would be highly appreciated.
>
> P.S. All the input/output structures and files attached.
>
>
> -Monu Joy
>
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