[CP2K-user] [CP2K:20510] revPBE0 CELL_OPT not converging

[alberto santonocito]

Dear CP2K Users,

I attempted a CELL_OPT calculation using the revPBE0 functional, but 
unfortunately, the calculation is not converging, and after a few steps, 
the structure deviates significantly from the experimental one.
I chose to use revPBE0 with CP2K because, in CASTEP, I found a good 
agreement between the experimental and calculated structures using the 
revPBE functional. However, my computational resources are insufficient to 
test revPBE0 in CASTEP.
With CP2K, this is possible due to the Auxiliary Density Matrix Methods 
that reduce computational costs. Unfortunately, the calculation with CP2K 
does not converge.
I would appreciate any suggestions regarding this issue.
I have attached the CP2K input and output  files, along with the CASTEP 
input and output.

Thanks in advance for your help!

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