Hello everyone, I'm a new cp2k user and I have a couple of questions, not strictly related to each other: <ol> <li> I have written an input file for a band structure calculation of a system consisting of delafossite CuAlO₂ with an organic dye (coumarin 343) anchored on its surface, using the HSE06 level of theory. However, the calculation appears to be unusually slow (using 4 nodes with 52 processors each, after about 2 hours it has not even completed the first SCF step). I would like to ask whether it would be possible to get feedback on how to optimize the input file, or if there might be some incorrectly set parameters. I have attached both the input file and the xyz file of the system geometry. </li> <li> At the same time, I am working on NVT CP2K dynamics at the PBE+D3 level of theory for aluminosilicate nanosheets in water of different sizes (the simulation box ranges from about 719 to 900 atoms). Currently, the simulations proceed at a speed of about 25 seconds per MD step (using 1 node with 52 processors for each simulation). Since I need a trajectory of 60 ps with a timestep of 0.5 fs, I would like to ask whether it is possible to improve the computational performance. I am also attaching the input file in this case md-GPW.inp Thanks for the help!</li></ol> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/70620256-61ee-4410-b128-0517ca16283bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/70620256-61ee-4410-b128-0517ca16283bn%40googlegroups.com</a>.