[CP2K-user] [CP2K:16967] Getting a larger band gap in cp2k than vasp results

[Matt Watkins]

Hello everyone,
I am inclined to think that this is an actual issue - I could reproduce the 
reported large gap with SCAN - it persisted when running gamma point only 
in larger cell.
I haven't used SCAN much via the libxc interface - I know it has been 
tested quite extensively for water and organic systems but maybe not for 
heavy atoms like La.
Matt 

On Friday, 13 May 2022 at 04:32:55 UTC+1 ftcer... at ucdavis.edu wrote:

> In hindsight, DFT+U widens the gap. So, my suggestion may have been 
> irrelevant. 
> It may be worth seeing what other “beyond DFT” methods are used.  
>
> -Frank
>
>
> On May 12, 2022, at 6:11 PM, 'Jacob Schulze' via cp2k <
> cp... at googlegroups.com> wrote:
>
> 
>
>
> 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
>>
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