[CP2K-user] [CP2K:16960] Getting a larger band gap in cp2k than vasp results

['Jacob Schulze' via cp2k]

Hey Frank,

Sorry about the late reply. I didn't implement a Hubbard U. Seems that cp2k 
doesn't support DFT+U when using a kpoint mesh though.

Jacob
On Wednesday, April 27, 2022 at 11:35:59 PM UTC-5 ftcer... at ucdavis.edu 
wrote:

> Hello Jacob, 
>
> Do you implement a Hubbard U parameter?
> I notice that the paper mentions that there are “beyond DFT” methods used, 
> such as DFT+U. Hubbard functional is known to correct bandgap 
> overestimation. 
>
> -Frank Cerasoli
>
>
>
> On Apr 27, 2022, at 8:06 PM, 'Jacob Schulze' via cp2k <
> cp... at googlegroups.com> wrote:
>
> Hey all, 
>
>
> I am trying to replicate the results in cp2k from a paper (
> https://www.nature.com/articles/s42005-018-0009-4) where they calculate 
> band structures and DOS of the cuprate LCO in Vasp. The results for my band 
> structure don't quite look like theirs however. One of the big differences 
> is that I am getting a band gap that is about twice as big as theirs. 
>
> I am using the same functional as them, and have used the same kpoint 
> mesh. Had hoped increasing the size of the basis set would help, but didn't 
> help at all. Any advice would be greatly appreciated. I attached my input 
> file below.
>
> Thanks,
> Jacob
>
> -- 
> 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 cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/8986bd88-8076-42ee-84af-4a768c11cd86n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/8986bd88-8076-42ee-84af-4a768c11cd86n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0d425bc1-e7f2-4699-bb21-4d5a921c4661n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220512/81aa64ca/attachment-0001.htm>