[CP2K-user] [CP2K:14513] Re: Conflict of results

[Travis]

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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