[CP2K-user] Very Slow NEB Calculations

[Tim Wang]

Dear Sir or Madam,


I'm currently learning how to run CI-NEB simulations, but I found that my NEB calculations were really slow. There's only one iteration finished in 23 hours. I tried to change some parameters including MAX_SCF and EPS_SCF, and remove the DFT-D3, but they didn't help. I wonder if you know how to solve this kind of problem? My input file is attached below.

Thanks in advance!


Best,
Xiao Wang

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