[CP2K-user] Graphene problems with hybrid functional

fa...@gmail.com fabia... at gmail.com
Mon Nov 30 10:11:18 UTC 2020

Hi Lucas,

When I reduced the cutoff to 4.0 and eps_schwarz to 1e-8 it converged 
nicely. With a larger cutoff you probably have to decrease eps_schwarz even 
more. You should also check the impact of the aux basis, cFIT3 might not be 
the best choice.


On Sunday, 29 November 2020 at 00:59:40 UTC+1 Lucas Lodeiro wrote:

> Hi all,
> I am trying to compute a hybrid functional calculation (PBE0-T_C_LR) over 
> a graphene structure, and at the second step the calculations go to very 
> bad "solutions".
> I used the same approach and basis sets to compute the same hybrid 
> calculation over different systems without problems, 
> as: metallic aluminium, organic molecules, semiconductors like Cu2O, slabs 
> of semiconductors, and so on.
> I do not know why the second step goes to a weird energy... I tried HSE, 
> HF, and other functional... all have the same problem. Only GGA-DFT behaves 
> well.
> For hybrid calculations I used the GGA converged wfc, but the result is 
> similar if I start it using atomic density...
> I adjunct the input, output and coordinate file. I use a huge vacuum space 
> because I am trying to insert graphene into an interface, and I use the 
> same cell. But I tried using lower vacuum width, and changing the 
> periodicity and psolver, but nothing works...
> Some advice? Graphene is a problematic system for hybrid calculations as 
> diamond?
> Regards - Lucas Lodeiro
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