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

Monu Joy monuj... at gmail.com
Tue Jan 12 21:21:30 UTC 2021

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!

    On Tuesday, 12 January, 2021, 04:03:52 am GMT-5, Marcella Iannuzzi <marci... 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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