[CP2K-user] [CP2K:14519] Re: Conflict of results

[Monu Joy]

Thank you so much Lucas, appreciated...
-Monu 

    On Tuesday, 12 January, 2021, 06:39:44 pm GMT-5, Lucas Lodeiro <eluni... at gmail.com> wrote:  
 
 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!

-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 regardsMarcella
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) 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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