[CP2K-user] Graphene problems with hybrid functional

[Lucas Lodeiro]

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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