[CP2K-user] [CP2K:21469] convergence problem of a 450-atom surface system using the L-BFGS optimization

[唐永华]

The convergence issue of the 450-atom surface system using the L-BFGS 
optimization method: After employing L-BFGS, the following result is always 
reported. Even after setting higher values for parameters 
WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR, the problem persists. Are 
there any better solutions to make the system converge according to the 
criteria we have set?

[image: 1747367709254.jpg]

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