[CP2K-user] [CP2K:16903] Getting a larger band gap in cp2k than vasp results

'Jacob Schulze' via cp2k cp2k at googlegroups.com
Thu Apr 28 03:06:49 UTC 2022

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 


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