[CP2K-user] [CP2K:16904] Is the GFN-xTB method not suitable for non-orthorhombic cells when running AIMD?

[致远晚安]

Dear cp2k users and experts,
I'm using GFN-xTB method in cp2k for AIMD simulations. My system is aqueous 
proton transport through porous materials,  the simualtion box is 
non-orthorhombic (90x90x120), containing 800+ atoms. The results show that 
some atoms  begun to run away from the intial position (out of the 
simualtion box) from the first step (SCF become hard to converge  and 
temperature is runaway after 1st step, but it is easy to converge at the 
step 0), which seems something wrong with my initial simulation model. 
However, my simulation box was fist equilibrated by classic MD before AIMD, 
moreover,  when I use the same system to run AIMD with the method of PM6-FM 
or PM6, it works very well. I also try to convert the cell to orthorhombic 
(where system and atom number need to be doubled) for AIMD using GFN-xTB,  
it also works well although costing more time to converge. So Is the 
GFN-xTB method not suitable for non-orthorhombic cells when running AIMD? 
Or how can I solve this problem when using GFN-xTB method for AIMD?
PS: I attach my input files with two methods. My system is charged due to 
the protons,  I also tried adding conterions to build a netural system,  
but the results are same with the above.
Best regards,
Xu

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