[CP2K-user] [CP2K:17276] CELL_OPT won't advance past 1st optimization step

Ray Schireman raymondschireman at gmail.com
Wed Jul 6 16:22:27 UTC 2022

Hi all,

I'm attempting to optimize an organic solid with a direct cell opt, but the 
simulation gets stuck at the first BFGS step. The simulation is still 
running (CPU resources are being consumed), but nothing is happening. The 
internal pressure is huge at step 0, but I'm not sure how to fix that. I've 
attached the input and output files, any help would be appreciated. 

Thank you for your time,

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