[CP2K-user] Convergence issue of a guest at host complex

[Monu Joy]

Hi there
I am trying to optimize a guest at host complex having 736 atoms where the host is a Metal-Organic Framework (HKUST-1) and the guest is a small molecule. Since the pristine MOF was already optimized, I froze the MOF coordinates and trying to optimize the guest at MOF pore. My inner MAX_SCF is 2000 but it's leaving after this 2000 iterations so I am not sure whether I am on the right track and I am not that experienced as well. If someone can provide some advice, it would be highly appreciated...
Files attached...Fingers crossed and thanks in advance! 
-Monu======================================
Monu JoyGraduate Student & Teaching Assistant
Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)
Department of Chemistry & Biomolecular Science, Box 5814
Clarkson University, Potsdam, NY 13699, USA
E-mail: jo... at clarkson.edu | Mob: +1 (315) 323-4313
Web Page======================================
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