[CP2K-user] [CP2K:20109] Inquiry Regarding CP2K CI-NEB Calculations

[ma455...@gmail.com]

Dear CP2K Community,

As a newcomer to CP2K, I'm currently delving into CI-NEB calculations. I've 
observed that the convergence thresholds for MAX_DR and RMS_DR (CONVERGENCE_CONTROL 
— CP2K documentation 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND/CONVERGENCE_CONTROL.html#CP2K_INPUT.MOTION.BAND.CONVERGENCE_CONTROL.RMS_DR>) 
appear notably tighter compared to standard GEO_OPT (GEO_OPT — CP2K 
documentation 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html#CP2K_INPUT.MOTION.GEO_OPT.RMS_DR>) 
and CELL_OPT runs. I'm curious if there's a specific reason behind this 
discrepancy. Would there be any consequences if I were to adjust these 
thresholds to same value as those of GEO_OPT? The default settings seem to 
present challenges in achieving convergence.

Best Regards,
Hongyang

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