[CP2K-user] [CP2K:22161] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD

[Frederick Stein]

Dear Lorenzo,
It is highly recommended to perform hybrid calculations using the ADMM 
approach 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html and https://manual.cp2k.org/trunk/methods/dft/hartree-fock/admm.html). 
You will need to choose suitable fitting basis sets (BASIS AUX_FIT <basis 
set name>) in the respective kind sections usually from BASIS_ADMM or 
BASIS_ADMM_UZH. This should accelerate your calculations significantly.
Regards,
Frederick

Lorenzo Lagasco schrieb am Freitag, 3. April 2026 um 06:19:22 UTC+2:

> 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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