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