[CP2K-user] [CP2K:22156] Optimization inputs PDOS with HSE06 level of theory and AI-MD

[Lorenzo Lagasco]

Hello everyone,
I'm a new cp2k user and I have a couple of questions, not strictly related 
to each other:

   1. 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. 
   2. 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!

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