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

Travis polla... at gmail.com
Tue Jan 12 21:52:41 UTC 2021


Set PBEsol here,

The vdW section recognizes 'PBEsol' as an option. The same process is done 
for revPBE too. 


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
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/3cde1027-258b-4196-8665-a08e8b60aae6n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/3cde1027-258b-4196-8665-a08e8b60aae6n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210112/7f8c563a/attachment.htm>

More information about the CP2K-user mailing list